# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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#######################################################################

data_KA45_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2011608'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '1:1 Cocrystal of Olanzapine and Resorcinol'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2'
_chemical_formula_sum            'C23 H26 N4 O2 S'
_chemical_formula_weight         422.54

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                   9.3190(5)
_cell_length_b                   11.5430(7)
_cell_length_c                   19.5648(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.064(3)
_cell_angle_gamma                90
_cell_volume                     2104.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.1855
_cell_measurement_theta_max      28.2795

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20734
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_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             4825
_reflns_number_gt                4083
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4825
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
S1 S 0.31791(3) 0.78349(3) 0.56886(2) 0.01171(12) Uani 1 1 d . . . . .
N1 N 0.29337(12) 0.76941(10) 0.42961(6) 0.0110(3) Uani 1 1 d . . . . .
N2 N 0.14851(11) 0.55179(10) 0.38813(6) 0.0109(2) Uani 1 1 d . . . . .
N3 N 0.20955(11) 0.40665(9) 0.46194(6) 0.0116(3) Uani 1 1 d . . . . .
N4 N 0.24425(11) 0.16222(9) 0.48335(6) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.17088(13) 0.76883(12) 0.38586(7) 0.0108(3) Uani 1 1 d . . . . .
C2 C 0.12232(14) 0.87269(12) 0.35783(7) 0.0121(3) Uani 1 1 d . . . . .
H2 H 0.168808 0.943177 0.369613 0.015 Uiso 1 1 calc R U . . .
C3 C 0.00687(14) 0.87449(12) 0.31290(8) 0.0138(3) Uani 1 1 d . . . . .
H3 H -0.025433 0.945826 0.294194 0.017 Uiso 1 1 calc R U . . .
C4 C -0.06112(14) 0.77173(12) 0.29544(8) 0.0143(3) Uani 1 1 d . . . . .
H4 H -0.140419 0.772303 0.264884 0.017 Uiso 1 1 calc R U . . .
C5 C -0.01248(14) 0.66821(12) 0.32292(7) 0.0130(3) Uani 1 1 d . . . . .
H5 H -0.058465 0.597986 0.310202 0.016 Uiso 1 1 calc R U . . .
C6 C 0.10270(13) 0.66441(12) 0.36895(7) 0.0099(3) Uani 1 1 d . . . . .
C7 C 0.19715(13) 0.52330(11) 0.44781(7) 0.0097(3) Uani 1 1 d . . . . .
C8 C 0.23358(13) 0.60244(12) 0.50395(7) 0.0107(3) Uani 1 1 d . . . . .
C9 C 0.27888(14) 0.71400(11) 0.49281(7) 0.0104(3) Uani 1 1 d . . . . .
C10 C 0.27552(14) 0.66132(12) 0.61691(8) 0.0133(3) Uani 1 1 d . . . . .
C11 C 0.23108(14) 0.57472(12) 0.57549(7) 0.0120(3) Uani 1 1 d . . . . .
H11 H 0.200693 0.501541 0.592328 0.014 Uiso 1 1 calc R U . . .
C12 C 0.29188(16) 0.66385(13) 0.69304(8) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.391575 0.682191 0.704807 0.028 Uiso 1 1 calc R U . . .
H12B H 0.266542 0.587940 0.711929 0.028 Uiso 1 1 calc R U . . .
H12C H 0.228244 0.723088 0.712210 0.028 Uiso 1 1 calc R U . . .
C13 C 0.14350(14) 0.32321(12) 0.41523(8) 0.0135(3) Uani 1 1 d . . . . .
H13A H 0.209055 0.307294 0.376565 0.016 Uiso 1 1 calc R U . . .
H13B H 0.053115 0.355436 0.396588 0.016 Uiso 1 1 calc R U . . .
C14 C 0.11278(14) 0.21220(11) 0.45367(8) 0.0135(3) Uani 1 1 d . . . . .
H14A H 0.043160 0.228187 0.490671 0.016 Uiso 1 1 calc R U . . .
H14B H 0.068737 0.155321 0.422114 0.016 Uiso 1 1 calc R U . . .
C15 C 0.34331(14) 0.36009(12) 0.49137(8) 0.0130(3) Uani 1 1 d . . . . .
H15A H 0.385209 0.417222 0.523426 0.016 Uiso 1 1 calc R U . . .
H15B H 0.413723 0.345685 0.454489 0.016 Uiso 1 1 calc R U . . .
C16 C 0.31216(14) 0.24812(12) 0.52887(7) 0.0130(3) Uani 1 1 d . . . . .
H16A H 0.402854 0.215916 0.547176 0.016 Uiso 1 1 calc R U . . .
H16B H 0.247735 0.264118 0.567950 0.016 Uiso 1 1 calc R U . . .
C17 C 0.20857(16) 0.05844(12) 0.52341(8) 0.0166(3) Uani 1 1 d . . . . .
H17A H 0.160198 0.001915 0.493960 0.025 Uiso 1 1 calc R U . . .
H17B H 0.144904 0.079926 0.561177 0.025 Uiso 1 1 calc R U . . .
H17C H 0.296809 0.024301 0.541804 0.025 Uiso 1 1 calc R U . . .
H1N H 0.3353(17) 0.8319(15) 0.4340(9) 0.015(4) Uiso 1 1 d . . . . .
O1 O 0.73098(11) -0.05294(9) 0.22245(6) 0.0186(2) Uani 1 1 d . . . . .
O2 O 0.41876(10) 0.01680(9) 0.40672(5) 0.0139(2) Uani 1 1 d . . . . .
C18 C 0.61550(14) 0.00685(11) 0.24625(7) 0.0127(3) Uani 1 1 d . . . . .
C19 C 0.57230(14) -0.01688(11) 0.31272(7) 0.0125(3) Uani 1 1 d . . . . .
H19 H 0.622429 -0.072780 0.339203 0.015 Uiso 1 1 calc R U . . .
C20 C 0.45544(14) 0.04147(12) 0.34037(7) 0.0118(3) Uani 1 1 d . . . . .
C21 C 0.38000(15) 0.12180(13) 0.30103(8) 0.0169(3) Uani 1 1 d . . . . .
H21 H 0.298832 0.160671 0.319349 0.020 Uiso 1 1 calc R U . . .
C22 C 0.42508(15) 0.14411(13) 0.23487(8) 0.0184(3) Uani 1 1 d . . . . .
H22 H 0.374414 0.199371 0.208157 0.022 Uiso 1 1 calc R U . . .
C23 C 0.54213(14) 0.08785(12) 0.20677(8) 0.0150(3) Uani 1 1 d . . . . .
H23 H 0.571858 0.104219 0.161351 0.018 Uiso 1 1 calc R U . . .
H1O H 0.7676(19) -0.0172(16) 0.1861(10) 0.026(5) Uiso 1 1 d . . . . .
H2O H 0.365(2) 0.0712(19) 0.4252(11) 0.041(6) Uiso 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
S1 C9 1.7287(15) . ?
S1 C10 1.7405(14) . ?
N1 C9 1.3988(18) . ?
N1 C1 1.4260(17) . ?
N1 H1N 0.825(18) . ?
N2 C7 1.2946(18) . ?
N2 C6 1.4186(17) . ?
N3 C7 1.3794(16) . ?
N3 C13 1.4631(17) . ?
N3 C15 1.4740(16) . ?
N4 C17 1.4698(18) . ?
N4 C14 1.4730(17) . ?
N4 C16 1.4749(17) . ?
C1 C2 1.3937(19) . ?
C1 C6 1.4020(19) . ?
C2 C3 1.3887(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4009(18) . ?
C5 H5 0.9500 . ?
C7 C8 1.4681(19) . ?
C8 C9 1.3727(19) . ?
C8 C11 1.4360(19) . ?
C10 C11 1.351(2) . ?
C10 C12 1.497(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5133(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5144(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C18 1.3610(16) . ?
O1 H1O 0.89(2) . ?
O2 C20 1.3725(17) . ?
O2 H2O 0.88(2) . ?
C18 C19 1.389(2) . ?
C18 C23 1.3918(19) . ?
C19 C20 1.3905(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3947(19) . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 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
C9 S1 C10 92.37(7) . . ?
C9 N1 C1 116.77(11) . . ?
C9 N1 H1N 110.8(12) . . ?
C1 N1 H1N 116.4(12) . . ?
C7 N2 C6 125.20(12) . . ?
C7 N3 C13 118.84(11) . . ?
C7 N3 C15 120.32(11) . . ?
C13 N3 C15 111.04(10) . . ?
C17 N4 C14 109.93(10) . . ?
C17 N4 C16 108.85(11) . . ?
C14 N4 C16 109.32(10) . . ?
C2 C1 C6 119.99(13) . . ?
C2 C1 N1 119.43(12) . . ?
C6 C1 N1 120.53(12) . . ?
C3 C2 C1 120.85(13) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.77(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.49(13) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.76(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.13(12) . . ?
C5 C6 N2 115.40(12) . . ?
C1 C6 N2 126.10(12) . . ?
N2 C7 N3 117.25(12) . . ?
N2 C7 C8 126.66(12) . . ?
N3 C7 C8 115.99(12) . . ?
C9 C8 C11 111.66(13) . . ?
C9 C8 C7 122.40(13) . . ?
C11 C8 C7 125.92(12) . . ?
C8 C9 N1 126.82(13) . . ?
C8 C9 S1 111.29(11) . . ?
N1 C9 S1 121.89(10) . . ?
C11 C10 C12 129.91(13) . . ?
C11 C10 S1 110.19(11) . . ?
C12 C10 S1 119.90(11) . . ?
C10 C11 C8 114.48(12) . . ?
C10 C11 H11 122.8 . . ?
C8 C11 H11 122.8 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.06(12) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 111.71(11) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 109.75(11) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C15 111.32(12) . . ?
N4 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O1 H1O 110.0(12) . . ?
C20 O2 H2O 112.5(14) . . ?
O1 C18 C19 116.77(12) . . ?
O1 C18 C23 122.61(13) . . ?
C19 C18 C23 120.62(12) . . ?
C18 C19 C20 119.78(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
O2 C20 C19 117.61(12) . . ?
O2 C20 C21 122.27(12) . . ?
C19 C20 C21 120.12(13) . . ?
C22 C21 C20 119.08(13) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 121.60(13) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 118.79(14) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?

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
C9 N1 C1 C2 128.89(13) . . . . ?
C9 N1 C1 C6 -53.51(17) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C2 C3 177.42(12) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C1 -1.3(2) . . . . ?
C4 C5 C6 N2 -174.72(12) . . . . ?
C2 C1 C6 C5 0.90(19) . . . . ?
N1 C1 C6 C5 -176.68(12) . . . . ?
C2 C1 C6 N2 173.51(13) . . . . ?
N1 C1 C6 N2 -4.1(2) . . . . ?
C7 N2 C6 C5 -145.41(13) . . . . ?
C7 N2 C6 C1 41.8(2) . . . . ?
C6 N2 C7 N3 167.28(11) . . . . ?
C6 N2 C7 C8 -9.1(2) . . . . ?
C13 N3 C7 N2 -11.29(18) . . . . ?
C15 N3 C7 N2 131.54(13) . . . . ?
C13 N3 C7 C8 165.52(11) . . . . ?
C15 N3 C7 C8 -51.65(17) . . . . ?
N2 C7 C8 C9 -28.7(2) . . . . ?
N3 C7 C8 C9 154.86(13) . . . . ?
N2 C7 C8 C11 153.12(13) . . . . ?
N3 C7 C8 C11 -23.34(18) . . . . ?
C11 C8 C9 N1 -179.70(12) . . . . ?
C7 C8 C9 N1 1.9(2) . . . . ?
C11 C8 C9 S1 0.08(14) . . . . ?
C7 C8 C9 S1 -178.35(10) . . . . ?
C1 N1 C9 C8 53.50(19) . . . . ?
C1 N1 C9 S1 -126.26(11) . . . . ?
C10 S1 C9 C8 0.74(10) . . . . ?
C10 S1 C9 N1 -179.47(11) . . . . ?
C9 S1 C10 C11 -1.40(10) . . . . ?
C9 S1 C10 C12 178.30(11) . . . . ?
C12 C10 C11 C8 -177.95(13) . . . . ?
S1 C10 C11 C8 1.71(15) . . . . ?
C9 C8 C11 C10 -1.19(17) . . . . ?
C7 C8 C11 C10 177.17(12) . . . . ?
C7 N3 C13 C14 -155.39(11) . . . . ?
C15 N3 C13 C14 58.58(14) . . . . ?
C17 N4 C14 C13 176.80(12) . . . . ?
C16 N4 C14 C13 57.37(15) . . . . ?
N3 C13 C14 N4 -58.53(15) . . . . ?
C7 N3 C15 C16 156.22(12) . . . . ?
C13 N3 C15 C16 -58.32(15) . . . . ?
C17 N4 C16 C15 -176.55(11) . . . . ?
C14 N4 C16 C15 -56.46(14) . . . . ?
N3 C15 C16 N4 57.14(15) . . . . ?
O1 C18 C19 C20 179.72(12) . . . . ?
C23 C18 C19 C20 -0.6(2) . . . . ?
C18 C19 C20 O2 -178.66(12) . . . . ?
C18 C19 C20 C21 1.3(2) . . . . ?
O2 C20 C21 C22 178.63(13) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C18 0.1(2) . . . . ?
O1 C18 C23 C22 179.53(13) . . . . ?
C19 C18 C23 C22 -0.2(2) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_KA58_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2011609'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_KA58_0m-auto        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?  
RESPONSE: Crystals are weakly diffracting. 
;
_vrf_PLAT911_KA58_0m-auto        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        229 Report
RESPONSE: Crystals are weakly diffracting.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '1:1 Cocrystal of Olanzapine and Catechol'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2'
_chemical_formula_sum            'C23 H26 N4 O2 S'
_chemical_formula_weight         422.54

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           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                   25.972(5)
_cell_length_b                   9.1477(16)
_cell_length_c                   19.595(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.679(8)
_cell_angle_gamma                90
_cell_volume                     4435.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4037
_cell_measurement_theta_min      2.181
_cell_measurement_theta_max      30.637

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7003
_diffrn_reflns_av_unetI/netI     0.2479
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             3684
_reflns_number_gt                2522
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+30.0892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3684
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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 0.45762(5) 0.72457(14) 0.33007(6) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.38712(16) 0.6478(5) 0.4040(2) 0.0224(10) Uani 1 1 d . . . . .
N2 N 0.42061(16) 0.7664(4) 0.5515(2) 0.0227(10) Uani 1 1 d . . . . .
N3 N 0.51407(16) 0.7610(4) 0.5897(2) 0.0208(10) Uani 1 1 d . . . . .
N4 N 0.61680(16) 0.7705(5) 0.6976(2) 0.0236(10) Uani 1 1 d . . . . .
C1 C 0.35230(18) 0.7372(5) 0.4293(3) 0.0211(12) Uani 1 1 d . . . . .
C2 C 0.2992(2) 0.7594(6) 0.3861(3) 0.0297(14) Uani 1 1 d . . . . .
H2 H 0.287324 0.715848 0.339912 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2640(2) 0.8434(7) 0.4094(3) 0.0385(16) Uani 1 1 d . . . . .
H3 H 0.228203 0.859295 0.379028 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2807(2) 0.9053(7) 0.4776(3) 0.0396(16) Uani 1 1 d . . . . .
H4 H 0.256689 0.964056 0.493947 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3333(2) 0.8797(6) 0.5217(3) 0.0302(14) Uani 1 1 d . . . . .
H5 H 0.344468 0.920033 0.568555 0.036 Uiso 1 1 calc R U . . .
C6 C 0.36968(19) 0.7972(5) 0.4989(3) 0.0212(12) Uani 1 1 d . . . . .
C7 C 0.4657(2) 0.7690(5) 0.5351(3) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.47132(19) 0.7835(5) 0.4630(2) 0.0218(12) Uani 1 1 d . . . . .
C9 C 0.43600(19) 0.7151(5) 0.4047(3) 0.0213(12) Uani 1 1 d . . . . .
C10 C 0.51442(19) 0.8260(5) 0.3767(3) 0.0225(12) Uani 1 1 d . . . . .
C11 C 0.51502(19) 0.8494(5) 0.4448(3) 0.0232(12) Uani 1 1 d . . . . .
H11 H 0.542291 0.905101 0.477825 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5552(2) 0.8716(6) 0.3408(3) 0.0262(13) Uani 1 1 d . . . . .
H12A H 0.574137 0.785040 0.331117 0.039 Uiso 1 1 calc R U . . .
H12B H 0.581397 0.938444 0.372214 0.039 Uiso 1 1 calc R U . . .
H12C H 0.536892 0.921130 0.295600 0.039 Uiso 1 1 calc R U . . .
C13 C 0.51672(19) 0.7738(6) 0.6649(2) 0.0232(12) Uani 1 1 d . . . . .
H13A H 0.515408 0.675603 0.685515 0.028 Uiso 1 1 calc R U . . .
H13B H 0.485550 0.831153 0.669308 0.028 Uiso 1 1 calc R U . . .
C14 C 0.56942(19) 0.8502(6) 0.7052(3) 0.0248(13) Uani 1 1 d . . . . .
H14A H 0.569256 0.950714 0.686339 0.030 Uiso 1 1 calc R U . . .
H14B H 0.572113 0.857355 0.756537 0.030 Uiso 1 1 calc R U . . .
C15 C 0.56042(19) 0.6790(6) 0.5821(3) 0.0228(12) Uani 1 1 d . . . . .
H15A H 0.557630 0.670453 0.530748 0.027 Uiso 1 1 calc R U . . .
H15B H 0.560362 0.579212 0.601611 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6125(2) 0.7555(6) 0.6216(3) 0.0252(13) Uani 1 1 d . . . . .
H16A H 0.643599 0.698473 0.616688 0.030 Uiso 1 1 calc R U . . .
H16B H 0.613446 0.853372 0.600485 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6665(2) 0.8503(6) 0.7363(3) 0.0341(15) Uani 1 1 d . . . . .
H17A H 0.698070 0.797197 0.731606 0.051 Uiso 1 1 calc R U . . .
H17B H 0.668942 0.858130 0.787021 0.051 Uiso 1 1 calc R U . . .
H17C H 0.665583 0.948355 0.715827 0.051 Uiso 1 1 calc R U . . .
H1N H 0.374(2) 0.608(6) 0.361(3) 0.027(15) Uiso 1 1 d . . . . .
O1 O 0.60268(15) 0.6241(4) 0.8375(2) 0.0275(10) Uani 1 1 d . . . . .
O2 O 0.64370(14) 0.4911(5) 0.74053(18) 0.0272(9) Uani 1 1 d . . . . .
C18 C 0.63118(19) 0.4989(6) 0.8575(3) 0.0254(13) Uani 1 1 d . . . . .
C19 C 0.65209(19) 0.4325(6) 0.8078(3) 0.0252(13) Uani 1 1 d . . . . .
C20 C 0.6822(2) 0.3055(6) 0.8252(3) 0.0290(13) Uani 1 1 d . . . . .
H20 H 0.695845 0.260018 0.790564 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6927(2) 0.2443(6) 0.8927(3) 0.0331(15) Uani 1 1 d . . . . .
H21 H 0.714043 0.158319 0.904767 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6720(2) 0.3089(6) 0.9425(3) 0.0324(15) Uani 1 1 d . . . . .
H22 H 0.678829 0.266244 0.988626 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6414(2) 0.4350(6) 0.9258(3) 0.0275(13) Uani 1 1 d . . . . .
H23 H 0.627230 0.478506 0.960297 0.033 Uiso 1 1 calc R U . . .
H1O H 0.594(4) 0.671(10) 0.862(4) 0.08(3) Uiso 1 1 d . . . . .
H2O H 0.634(2) 0.578(6) 0.736(3) 0.016(14) Uiso 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
S1 C9 1.721(5) . ?
S1 C10 1.747(5) . ?
N1 C9 1.407(7) . ?
N1 C1 1.415(7) . ?
N1 H1N 0.88(5) . ?
N2 C7 1.306(7) . ?
N2 C6 1.436(5) . ?
N3 C7 1.382(6) . ?
N3 C13 1.459(7) . ?
N3 C15 1.464(6) . ?
N4 C16 1.466(7) . ?
N4 C14 1.476(6) . ?
N4 C17 1.476(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.411(7) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.470(8) . ?
C8 C9 1.379(6) . ?
C8 C11 1.423(8) . ?
C10 C11 1.347(8) . ?
C10 C12 1.498(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C18 1.355(6) . ?
O1 H1O 0.73(9) . ?
O2 C19 1.378(6) . ?
O2 H2O 0.83(6) . ?
C18 C19 1.390(8) . ?
C18 C23 1.410(7) . ?
C19 C20 1.385(7) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(8) . ?
C22 H22 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
C9 S1 C10 91.4(2) . . ?
C9 N1 C1 114.5(4) . . ?
C9 N1 H1N 105(4) . . ?
C1 N1 H1N 118(4) . . ?
C7 N2 C6 121.3(4) . . ?
C7 N3 C13 122.0(4) . . ?
C7 N3 C15 122.1(4) . . ?
C13 N3 C15 110.9(3) . . ?
C16 N4 C14 109.9(3) . . ?
C16 N4 C17 110.6(4) . . ?
C14 N4 C17 109.3(4) . . ?
C2 C1 C6 119.8(5) . . ?
C2 C1 N1 119.3(4) . . ?
C6 C1 N1 120.8(4) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 N2 116.4(4) . . ?
C1 C6 N2 124.9(5) . . ?
N2 C7 N3 118.8(5) . . ?
N2 C7 C8 126.6(4) . . ?
N3 C7 C8 114.7(5) . . ?
C9 C8 C11 111.4(5) . . ?
C9 C8 C7 121.3(5) . . ?
C11 C8 C7 126.8(4) . . ?
C8 C9 N1 125.3(5) . . ?
C8 C9 S1 112.0(4) . . ?
N1 C9 S1 122.7(3) . . ?
C11 C10 C12 128.6(4) . . ?
C11 C10 S1 110.8(4) . . ?
C12 C10 S1 120.6(4) . . ?
C10 C11 C8 114.3(4) . . ?
C10 C11 H11 122.9 . . ?
C8 C11 H11 122.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 108.6(4) . . ?
N3 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N4 C14 C13 111.5(4) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 C16 110.3(4) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 110.1(5) . . ?
N4 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O1 H1O 124(7) . . ?
C19 O2 H2O 116(4) . . ?
O1 C18 C19 117.5(5) . . ?
O1 C18 C23 123.6(5) . . ?
C19 C18 C23 118.9(5) . . ?
O2 C19 C20 118.3(5) . . ?
O2 C19 C18 121.2(5) . . ?
C20 C19 C18 120.5(5) . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 125.5(5) . . . . ?
C9 N1 C1 C6 -58.0(6) . . . . ?
C6 C1 C2 C3 2.3(8) . . . . ?
N1 C1 C2 C3 178.8(5) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 N2 -173.9(5) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
N1 C1 C6 C5 -177.8(5) . . . . ?
C2 C1 C6 N2 171.4(5) . . . . ?
N1 C1 C6 N2 -5.0(8) . . . . ?
C7 N2 C6 C5 -140.3(5) . . . . ?
C7 N2 C6 C1 46.8(7) . . . . ?
C6 N2 C7 N3 170.2(4) . . . . ?
C6 N2 C7 C8 -8.2(8) . . . . ?
C13 N3 C7 N2 -10.3(7) . . . . ?
C15 N3 C7 N2 142.3(5) . . . . ?
C13 N3 C7 C8 168.3(4) . . . . ?
C15 N3 C7 C8 -39.2(6) . . . . ?
N2 C7 C8 C9 -38.6(8) . . . . ?
N3 C7 C8 C9 142.9(5) . . . . ?
N2 C7 C8 C11 149.9(5) . . . . ?
N3 C7 C8 C11 -28.6(7) . . . . ?
C11 C8 C9 N1 -175.8(4) . . . . ?
C7 C8 C9 N1 11.5(7) . . . . ?
C11 C8 C9 S1 2.6(5) . . . . ?
C7 C8 C9 S1 -170.1(4) . . . . ?
C1 N1 C9 C8 52.1(6) . . . . ?
C1 N1 C9 S1 -126.2(4) . . . . ?
C10 S1 C9 C8 -1.4(4) . . . . ?
C10 S1 C9 N1 177.2(4) . . . . ?
C9 S1 C10 C11 -0.3(4) . . . . ?
C9 S1 C10 C12 178.1(4) . . . . ?
C12 C10 C11 C8 -176.4(5) . . . . ?
S1 C10 C11 C8 1.9(5) . . . . ?
C9 C8 C11 C10 -3.0(6) . . . . ?
C7 C8 C11 C10 169.2(5) . . . . ?
C7 N3 C13 C14 -146.2(4) . . . . ?
C15 N3 C13 C14 58.5(5) . . . . ?
C16 N4 C14 C13 57.4(5) . . . . ?
C17 N4 C14 C13 178.9(4) . . . . ?
N3 C13 C14 N4 -57.6(5) . . . . ?
C7 N3 C15 C16 144.8(5) . . . . ?
C13 N3 C15 C16 -60.0(5) . . . . ?
C14 N4 C16 C15 -57.0(5) . . . . ?
C17 N4 C16 C15 -177.8(4) . . . . ?
N3 C15 C16 N4 58.5(5) . . . . ?
O1 C18 C19 O2 -0.6(7) . . . . ?
C23 C18 C19 O2 -179.5(4) . . . . ?
O1 C18 C19 C20 179.1(4) . . . . ?
C23 C18 C19 C20 0.2(7) . . . . ?
O2 C19 C20 C21 178.6(4) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C21 C22 C23 C18 -0.1(8) . . . . ?
O1 C18 C23 C22 -178.4(5) . . . . ?
C19 C18 C23 C22 0.4(7) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_KA815_0m
_database_code_depnum_ccdc_archive 'CCDC 2011611'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1:1:1 Cocrystal of Olanzapine, Hydroquinone and Benzene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2, C6 H6'
_chemical_formula_sum            'C29 H32 N4 O2 S'
_chemical_formula_weight         500.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0547(18)
_cell_length_b                   10.719(2)
_cell_length_c                   14.236(3)
_cell_angle_alpha                80.860(5)
_cell_angle_beta                 82.955(6)
_cell_angle_gamma                84.355(6)
_cell_volume                     1349.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2824
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      26.225

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16584
_diffrn_reflns_av_unetI/netI     0.1338
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             4564
_reflns_number_gt                2541
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+2.5237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4564
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.7573(6) 0.2443(4) 0.6928(3) 0.0244(12) Uani 1 1 d . . . . .
C2 C 0.7801(6) 0.1661(4) 0.7776(4) 0.0275(12) Uani 1 1 d . . . . .
H2 H 0.717682 0.178795 0.834514 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8922(6) 0.0704(4) 0.7801(4) 0.0315(13) Uani 1 1 d . . . . .
H3 H 0.907174 0.017077 0.838722 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9843(6) 0.0508(4) 0.6972(3) 0.0274(12) Uani 1 1 d . . . . .
H4 H 1.063058 -0.014723 0.698859 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9593(6) 0.1280(4) 0.6125(3) 0.0259(12) Uani 1 1 d . . . . .
H5 H 1.019859 0.113018 0.555381 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8479(6) 0.2271(4) 0.6084(3) 0.0229(11) Uani 1 1 d . . . . .
C7 C 0.8012(5) 0.4165(4) 0.4985(3) 0.0237(12) Uani 1 1 d . . . . .
C8 C 0.7681(5) 0.5011(4) 0.5716(3) 0.0228(11) Uani 1 1 d . . . . .
C9 C 0.6848(6) 0.4647(4) 0.6568(3) 0.0259(12) Uani 1 1 d . . . . .
C10 C 0.7483(6) 0.6883(4) 0.6387(3) 0.0268(12) Uani 1 1 d . . . . .
C11 C 0.8061(6) 0.6296(4) 0.5645(3) 0.0252(12) Uani 1 1 d . . . . .
H11 H 0.867187 0.669729 0.511398 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7585(7) 0.8227(4) 0.6536(4) 0.0360(14) Uani 1 1 d . . . . .
H12A H 0.831768 0.862624 0.604413 0.054 Uiso 1 1 calc R U . . .
H12B H 0.789584 0.823289 0.717036 0.054 Uiso 1 1 calc R U . . .
H12C H 0.660613 0.869872 0.648974 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8513(6) 0.3954(4) 0.3284(3) 0.0280(12) Uani 1 1 d . . . . .
H13A H 0.761343 0.364297 0.309692 0.034 Uiso 1 1 calc R U . . .
H13B H 0.917960 0.320909 0.351473 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9304(6) 0.4728(5) 0.2432(4) 0.0323(13) Uani 1 1 d . . . . .
H14A H 1.025480 0.496128 0.260617 0.039 Uiso 1 1 calc R U . . .
H14B H 0.954438 0.421004 0.190815 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7135(6) 0.5853(4) 0.3713(3) 0.0274(12) Uani 1 1 d . . . . .
H15A H 0.683984 0.635843 0.424025 0.033 Uiso 1 1 calc R U . . .
H15B H 0.621675 0.560028 0.350730 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7981(6) 0.6651(4) 0.2878(3) 0.0320(13) Uani 1 1 d . . . . .
H16A H 0.734782 0.742314 0.265776 0.038 Uiso 1 1 calc R U . . .
H16B H 0.889281 0.691580 0.308406 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9245(7) 0.6643(5) 0.1273(4) 0.0414(15) Uani 1 1 d . . . . .
H17A H 0.949508 0.613765 0.075045 0.062 Uiso 1 1 calc R U . . .
H17B H 1.016502 0.686901 0.147804 0.062 Uiso 1 1 calc R U . . .
H17C H 0.863859 0.741782 0.104968 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6287(6) 0.0582(4) 0.4612(3) 0.0252(12) Uani 1 1 d . . . . .
C19 C 0.5988(6) -0.0551(4) 0.4344(3) 0.0268(12) Uani 1 1 d . . . . .
H19 H 0.667314 -0.093380 0.389234 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4708(6) -0.1124(4) 0.4726(3) 0.0271(12) Uani 1 1 d . . . . .
H20 H 0.451004 -0.189500 0.453341 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5394(6) 0.5638(5) 0.0700(3) 0.0283(12) Uani 1 1 d . . . . .
C22 C 0.4255(7) 0.6131(5) 0.0163(4) 0.0425(15) Uani 1 1 d . . . . .
H22 H 0.373007 0.691674 0.026940 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3859(7) 0.5489(5) -0.0540(4) 0.0427(15) Uani 1 1 d . . . . .
H23 H 0.306819 0.584007 -0.090636 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7902(8) 0.1421(5) 0.1300(4) 0.0507(17) Uani 1 1 d . . . . .
H24 H 0.853464 0.203044 0.140543 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6671(8) 0.1101(6) 0.1954(4) 0.0523(17) Uani 1 1 d . . . . .
H25 H 0.645197 0.150304 0.250923 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5774(8) 0.0208(6) 0.1800(4) 0.0518(17) Uani 1 1 d . . . . .
H26 H 0.494158 -0.000634 0.225219 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6068(8) -0.0377(6) 0.1003(4) 0.0486(17) Uani 1 1 d . . . . .
H27 H 0.544534 -0.099622 0.090255 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7277(7) -0.0061(5) 0.0342(4) 0.0475(17) Uani 1 1 d . . . . .
H28 H 0.748130 -0.046077 -0.021538 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8178(7) 0.0826(6) 0.0490(4) 0.0483(16) Uani 1 1 d . . . . .
H29 H 0.900475 0.103814 0.003267 0.058 Uiso 1 1 calc R U . . .
H1N H 0.593(5) 0.338(4) 0.742(3) 0.017(14) Uiso 1 1 d . . . . .
N1 N 0.6394(5) 0.3427(4) 0.6899(3) 0.0266(11) Uani 1 1 d . . . . .
N2 N 0.8248(4) 0.2941(3) 0.5166(3) 0.0228(10) Uani 1 1 d . . . . .
N3 N 0.8078(5) 0.4719(3) 0.4051(3) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.8391(5) 0.5896(4) 0.2089(3) 0.0286(10) Uani 1 1 d . . . . .
O1 O 0.7588(4) 0.1092(3) 0.4208(2) 0.0359(10) Uani 1 1 d . . . . .
H1O H 0.766539 0.176196 0.442833 0.054 Uiso 1 1 calc R U . . .
O2 O 0.5697(4) 0.6282(3) 0.1401(2) 0.0345(9) Uani 1 1 d . . . . .
H2O H 0.651256 0.598024 0.160021 0.052 Uiso 1 1 calc R U . . .
S1 S 0.64751(16) 0.58619(12) 0.72454(9) 0.0288(4) 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 1.381(7) . ?
C1 C6 1.397(6) . ?
C1 N1 1.425(6) . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 N2 1.416(6) . ?
C7 N2 1.298(6) . ?
C7 N3 1.365(6) . ?
C7 C8 1.471(6) . ?
C8 C9 1.370(6) . ?
C8 C11 1.437(6) . ?
C9 N1 1.401(6) . ?
C9 S1 1.724(5) . ?
C10 C11 1.341(6) . ?
C10 C12 1.502(6) . ?
C10 S1 1.738(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.461(6) . ?
C13 C14 1.503(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.480(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.466(6) . ?
C15 C16 1.520(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.478(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.481(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.371(5) . ?
C18 C20 1.379(7) 2_656 ?
C18 C19 1.389(6) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.363(7) 2_665 ?
C21 O2 1.368(5) . ?
C21 C22 1.373(8) . ?
C22 C23 1.399(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.389(8) . ?
C24 C25 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N1 H1N 0.80(4) . ?
O1 H1O 0.8400 . ?
O2 H2O 0.8400 . ?

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 C6 120.7(5) . . ?
C2 C1 N1 120.4(4) . . ?
C6 C1 N1 118.9(5) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 N2 117.0(4) . . ?
C1 C6 N2 124.8(5) . . ?
N2 C7 N3 118.1(4) . . ?
N2 C7 C8 124.8(4) . . ?
N3 C7 C8 117.1(4) . . ?
C9 C8 C11 110.9(4) . . ?
C9 C8 C7 121.3(4) . . ?
C11 C8 C7 127.6(4) . . ?
C8 C9 N1 125.7(4) . . ?
C8 C9 S1 112.0(3) . . ?
N1 C9 S1 122.3(4) . . ?
C11 C10 C12 129.3(4) . . ?
C11 C10 S1 110.7(3) . . ?
C12 C10 S1 120.0(4) . . ?
C10 C11 C8 114.6(4) . . ?
C10 C11 H11 122.7 . . ?
C8 C11 H11 122.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.2(4) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 C13 112.1(4) . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 110.0(4) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C15 109.2(4) . . ?
N4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C20 123.3(4) . 2_656 ?
O1 C18 C19 117.4(4) . . ?
C20 C18 C19 119.3(4) 2_656 . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C18 120.1(4) . 2_656 ?
C19 C20 H20 120.0 . . ?
C18 C20 H20 120.0 2_656 . ?
C23 C21 O2 122.6(5) 2_665 . ?
C23 C21 C22 119.1(5) 2_665 . ?
O2 C21 C22 118.3(5) . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C21 C23 C22 120.1(5) 2_665 . ?
C21 C23 H23 119.9 2_665 . ?
C22 C23 H23 119.9 . . ?
C29 C24 C25 118.2(6) . . ?
C29 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.7(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C9 N1 C1 114.8(4) . . ?
C9 N1 H1N 112(3) . . ?
C1 N1 H1N 108(4) . . ?
C7 N2 C6 123.7(4) . . ?
C7 N3 C13 120.3(4) . . ?
C7 N3 C15 123.4(4) . . ?
C13 N3 C15 110.5(4) . . ?
C16 N4 C14 109.4(4) . . ?
C16 N4 C17 110.3(4) . . ?
C14 N4 C17 109.7(4) . . ?
C18 O1 H1O 109.5 . . ?
C21 O2 H2O 109.5 . . ?
C9 S1 C10 91.8(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
C6 C1 C2 C3 0.0(7) . . . . ?
N1 C1 C2 C3 179.1(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
C4 C5 C6 N2 -175.4(4) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
N1 C1 C6 C5 -178.1(4) . . . . ?
C2 C1 C6 N2 173.7(4) . . . . ?
N1 C1 C6 N2 -5.3(6) . . . . ?
N2 C7 C8 C9 -35.2(8) . . . . ?
N3 C7 C8 C9 145.1(5) . . . . ?
N2 C7 C8 C11 149.0(5) . . . . ?
N3 C7 C8 C11 -30.7(8) . . . . ?
C11 C8 C9 N1 -174.7(5) . . . . ?
C7 C8 C9 N1 8.9(8) . . . . ?
C11 C8 C9 S1 2.3(6) . . . . ?
C7 C8 C9 S1 -174.2(4) . . . . ?
C12 C10 C11 C8 -177.0(6) . . . . ?
S1 C10 C11 C8 1.9(6) . . . . ?
C9 C8 C11 C10 -2.8(7) . . . . ?
C7 C8 C11 C10 173.4(5) . . . . ?
N3 C13 C14 N4 -56.0(6) . . . . ?
N3 C15 C16 N4 60.4(5) . . . . ?
O1 C18 C19 C20 179.5(5) . . . . ?
C20 C18 C19 C20 0.6(9) 2_656 . . . ?
C18 C19 C20 C18 -0.6(9) . . . 2_656 ?
C23 C21 C22 C23 0.1(9) 2_665 . . . ?
O2 C21 C22 C23 -177.7(5) . . . . ?
C21 C22 C23 C21 -0.1(9) . . . 2_665 ?
C29 C24 C25 C26 0.8(10) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C27 C28 C29 C24 0.1(10) . . . . ?
C25 C24 C29 C28 -0.7(10) . . . . ?
C8 C9 N1 C1 54.6(7) . . . . ?
S1 C9 N1 C1 -122.1(5) . . . . ?
C2 C1 N1 C9 122.5(5) . . . . ?
C6 C1 N1 C9 -58.4(6) . . . . ?
N3 C7 N2 C6 168.2(4) . . . . ?
C8 C7 N2 C6 -11.5(7) . . . . ?
C5 C6 N2 C7 -138.1(5) . . . . ?
C1 C6 N2 C7 49.1(7) . . . . ?
N2 C7 N3 C13 -4.4(7) . . . . ?
C8 C7 N3 C13 175.3(4) . . . . ?
N2 C7 N3 C15 146.0(4) . . . . ?
C8 C7 N3 C15 -34.3(6) . . . . ?
C14 C13 N3 C7 -149.0(4) . . . . ?
C14 C13 N3 C15 57.1(5) . . . . ?
C16 C15 N3 C7 147.1(4) . . . . ?
C16 C15 N3 C13 -59.9(5) . . . . ?
C15 C16 N4 C14 -58.0(5) . . . . ?
C15 C16 N4 C17 -178.8(4) . . . . ?
C13 C14 N4 C16 56.8(5) . . . . ?
C13 C14 N4 C17 177.9(4) . . . . ?
C8 C9 S1 C10 -1.1(4) . . . . ?
N1 C9 S1 C10 176.0(5) . . . . ?
C11 C10 S1 C9 -0.4(4) . . . . ?
C12 C10 S1 C9 178.6(5) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_KA43_0m
_database_code_depnum_ccdc_archive 'CCDC 2011612'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1:1:1 Cocrystal of Olanzapine, Hydroquinone and pXylene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2, C8 H10'
_chemical_formula_sum            'C31 H36 N4 O2 S'
_chemical_formula_weight         528.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3159(3)
_cell_length_b                   10.3802(4)
_cell_length_c                   15.0112(5)
_cell_angle_alpha                96.2211(14)
_cell_angle_beta                 90.7786(13)
_cell_angle_gamma                98.1870(13)
_cell_volume                     1427.72(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.540
_cell_measurement_theta_max      28.1405

_exptl_crystal_description       PLATE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35002
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6553
_reflns_number_gt                5581
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.7997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6553
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.19995(14) 0.25116(13) 0.29956(9) 0.0127(3) Uani 1 1 d . . . . .
H1N H 0.3660(19) 0.3589(17) 0.2573(12) 0.022(4) Uiso 1 1 d . . . . .
C2 C 0.16156(15) 0.17951(14) 0.21691(9) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.215416 0.199477 0.165632 0.020 Uiso 1 1 calc R U . . .
H2O H 0.399(3) 0.556(2) 0.8033(15) 0.051(6) Uiso 1 1 d . . . . .
C3 C 0.04469(16) 0.07864(14) 0.20874(10) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.019100 0.029863 0.152115 0.024 Uiso 1 1 calc R U . . .
H1O H 0.225(2) 0.152(2) 0.5298(15) 0.042(6) Uiso 1 1 d . . . . .
C4 C -0.03409(15) 0.04970(13) 0.28341(10) 0.0186(3) Uani 1 1 d . . . . .
H4 H -0.114932 -0.017976 0.277971 0.022 Uiso 1 1 calc R U . . .
C5 C 0.00549(14) 0.11995(13) 0.36634(9) 0.0151(3) Uani 1 1 d . . . . .
H5 H -0.047700 0.098201 0.417508 0.018 Uiso 1 1 calc R U . . .
C6 C 0.12194(14) 0.22198(13) 0.37603(9) 0.0122(3) Uani 1 1 d . . . . .
C7 C 0.19913(13) 0.40463(13) 0.48532(8) 0.0106(2) Uani 1 1 d . . . . .
C8 C 0.21726(13) 0.50161(12) 0.42031(8) 0.0107(2) Uani 1 1 d . . . . .
C9 C 0.28199(13) 0.47558(13) 0.34050(8) 0.0112(2) Uani 1 1 d . . . . .
C10 C 0.21975(14) 0.70264(13) 0.36350(9) 0.0148(3) Uani 1 1 d . . . . .
C11 C 0.18030(14) 0.63204(13) 0.43235(9) 0.0127(3) Uani 1 1 d . . . . .
H11 H 0.132850 0.665529 0.483571 0.015 Uiso 1 1 calc R U . . .
C12 C 0.20188(18) 0.84102(14) 0.35279(10) 0.0228(3) Uani 1 1 d . . . . .
H12A H 0.150407 0.843799 0.295815 0.034 Uiso 1 1 calc R U . . .
H12B H 0.297570 0.894404 0.353151 0.034 Uiso 1 1 calc R U . . .
H12C H 0.145931 0.875568 0.402385 0.034 Uiso 1 1 calc R U . . .
C13 C 0.18317(14) 0.37162(13) 0.64571(9) 0.0136(3) Uani 1 1 d . . . . .
H13A H 0.270529 0.336142 0.664617 0.016 Uiso 1 1 calc R U . . .
H13B H 0.107740 0.297111 0.624358 0.016 Uiso 1 1 calc R U . . .
C14 C 0.12813(14) 0.45399(13) 0.72446(9) 0.0142(3) Uani 1 1 d . . . . .
H14A H 0.036071 0.482438 0.706307 0.017 Uiso 1 1 calc R U . . .
H14B H 0.107764 0.399768 0.774420 0.017 Uiso 1 1 calc R U . . .
C15 C 0.32846(14) 0.56636(13) 0.60381(9) 0.0133(3) Uani 1 1 d . . . . .
H15A H 0.351622 0.619819 0.553736 0.016 Uiso 1 1 calc R U . . .
H15B H 0.418485 0.535440 0.623054 0.016 Uiso 1 1 calc R U . . .
C16 C 0.27167(15) 0.64866(13) 0.68114(9) 0.0140(3) Uani 1 1 d . . . . .
H16A H 0.346551 0.723832 0.702075 0.017 Uiso 1 1 calc R U . . .
H16B H 0.184843 0.683533 0.660719 0.017 Uiso 1 1 calc R U . . .
C17 C 0.17328(16) 0.64973(14) 0.82907(10) 0.0191(3) Uani 1 1 d . . . . .
H17A H 0.084390 0.678261 0.807625 0.029 Uiso 1 1 calc R U . . .
H17B H 0.244375 0.726618 0.849474 0.029 Uiso 1 1 calc R U . . .
H17C H 0.150879 0.597382 0.878988 0.029 Uiso 1 1 calc R U . . .
C18 C 0.37310(14) 0.04754(13) 0.52905(9) 0.0135(3) Uani 1 1 d . . . . .
C19 C 0.41424(14) -0.06300(13) 0.56106(9) 0.0147(3) Uani 1 1 d . . . . .
H19 H 0.355485 -0.106564 0.603068 0.018 Uiso 1 1 calc R U . . .
C20 C 0.46019(15) 0.11076(13) 0.46739(9) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.433647 0.186404 0.444873 0.018 Uiso 1 1 calc R U . . .
C21 C 0.49092(14) 0.53660(15) 0.91394(9) 0.0156(3) Uani 1 1 d . . . . .
C22 C 0.47748(15) 0.40549(15) 0.92695(9) 0.0188(3) Uani 1 1 d . . . . .
H22 H 0.461963 0.340367 0.876849 0.023 Uiso 1 1 calc R U . . .
C23 C 0.48655(15) 0.36855(14) 1.01286(10) 0.0188(3) Uani 1 1 d . . . . .
H23 H 0.477323 0.278424 1.021415 0.023 Uiso 1 1 calc R U . . .
C24 C 0.03854(15) 0.37390(14) 0.97852(9) 0.0180(3) Uani 1 1 d . . . . .
C25 C -0.08653(15) 0.40865(14) 0.94171(9) 0.0184(3) Uani 1 1 d . . . . .
H25 H -0.146963 0.346381 0.901443 0.022 Uiso 1 1 calc R U . . .
C26 C -0.12445(15) 0.53246(15) 0.96275(9) 0.0185(3) Uani 1 1 d . . . . .
H26 H -0.210351 0.553710 0.936689 0.022 Uiso 1 1 calc R U . . .
C27 C 0.07757(18) 0.23805(16) 0.95670(12) 0.0285(4) Uani 1 1 d . . . . .
H27A H 0.060027 0.210160 0.892524 0.043 Uiso 1 1 calc R U . . .
H27B H 0.017773 0.177043 0.991335 0.043 Uiso 1 1 calc R U . . .
H27C H 0.180272 0.238715 0.972075 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4934(2) 0.00866(16) 0.90678(12) 0.0315(4) Uani 1 1 d . . . . .
C29 C 0.36822(19) -0.01611(16) 0.95496(13) 0.0323(4) Uani 1 1 d . . . . .
H29 H 0.276310 -0.027457 0.924694 0.039 Uiso 1 1 calc R U . . .
C30 C 0.37481(19) -0.02457(16) 1.04622(13) 0.0330(4) Uani 1 1 d . . . . .
H30 H 0.287264 -0.041630 1.077381 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4856(3) 0.0172(2) 0.80718(14) 0.0548(6) Uani 1 1 d . . . . .
H31A H 0.538864 -0.048239 0.776043 0.082 Uiso 1 1 calc R U . . .
H31B H 0.528821 0.104912 0.794714 0.082 Uiso 1 1 calc R U . . .
H31C H 0.383899 0.000563 0.786078 0.082 Uiso 1 1 calc R U . . .
N1 N 0.31985(12) 0.35443(11) 0.30710(8) 0.0130(2) Uani 1 1 d . . . . .
N2 N 0.16231(11) 0.27901(11) 0.46472(7) 0.0116(2) Uani 1 1 d . . . . .
N3 N 0.21854(12) 0.45369(11) 0.57372(7) 0.0122(2) Uani 1 1 d . . . . .
N4 N 0.23359(12) 0.57010(11) 0.75576(7) 0.0123(2) Uani 1 1 d . . . . .
O1 O 0.24675(11) 0.08728(10) 0.55914(7) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.48894(11) 0.57470(13) 0.82888(7) 0.0272(3) Uani 1 1 d . . . . .
S1 S 0.30236(4) 0.61048(3) 0.28067(2) 0.01459(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3902(19) . ?
C1 C6 1.4046(19) . ?
C1 N1 1.4279(17) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3981(19) . ?
C5 H5 0.9500 . ?
C6 N2 1.4200(17) . ?
C7 N2 1.3023(17) . ?
C7 N3 1.3689(17) . ?
C7 C8 1.4708(17) . ?
C8 C9 1.3666(18) . ?
C8 C11 1.4373(18) . ?
C9 N1 1.3971(17) . ?
C9 S1 1.7335(13) . ?
C10 C11 1.3557(19) . ?
C10 C12 1.4947(19) . ?
C10 S1 1.7411(14) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.4600(16) . ?
C13 C14 1.5211(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.4717(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.4670(16) . ?
C15 C16 1.5125(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4737(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.4704(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.3683(16) . ?
C18 C19 1.3906(18) . ?
C18 C20 1.3950(19) . ?
C19 C20 1.3889(19) 2_656 ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.3776(16) . ?
C21 C22 1.384(2) . ?
C21 C23 1.386(2) 2_667 ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.392(2) 2_567 ?
C24 C25 1.392(2) . ?
C24 C27 1.509(2) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.388(3) 2_657 ?
C28 C29 1.388(3) . ?
C28 C31 1.509(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 H1N 0.869(19) . ?
O1 H1O 0.89(2) . ?
O2 H2O 0.90(2) . ?

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 C6 120.34(12) . . ?
C2 C1 N1 119.96(12) . . ?
C6 C1 N1 119.69(12) . . ?
C1 C2 C3 120.46(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.80(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.80(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.38(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.21(12) . . ?
C5 C6 N2 116.89(12) . . ?
C1 C6 N2 124.52(12) . . ?
N2 C7 N3 119.09(11) . . ?
N2 C7 C8 124.91(12) . . ?
N3 C7 C8 115.97(11) . . ?
C9 C8 C11 112.30(11) . . ?
C9 C8 C7 120.89(12) . . ?
C11 C8 C7 126.71(12) . . ?
C8 C9 N1 125.42(12) . . ?
C8 C9 S1 111.42(10) . . ?
N1 C9 S1 123.05(10) . . ?
C11 C10 C12 128.88(13) . . ?
C11 C10 S1 110.98(10) . . ?
C12 C10 S1 120.14(11) . . ?
C10 C11 C8 113.45(12) . . ?
C10 C11 H11 123.3 . . ?
C8 C11 H11 123.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 108.85(11) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 112.04(11) . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 109.57(11) . . ?
N3 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C15 110.64(11) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 117.62(12) . . ?
O1 C18 C20 123.40(12) . . ?
C19 C18 C20 118.98(13) . . ?
C20 C19 C18 121.09(12) 2_656 . ?
C20 C19 H19 119.5 2_656 . ?
C18 C19 H19 119.5 . . ?
C19 C20 C18 119.93(12) 2_656 . ?
C19 C20 H20 120.0 2_656 . ?
C18 C20 H20 120.0 . . ?
O2 C21 C22 120.95(13) . . ?
O2 C21 C23 119.27(13) . 2_667 ?
C22 C21 C23 119.71(13) . 2_667 ?
C21 C22 C23 120.39(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C23 C22 119.90(13) 2_667 . ?
C21 C23 H23 120.1 2_667 . ?
C22 C23 H23 120.1 . . ?
C26 C24 C25 117.85(14) 2_567 . ?
C26 C24 C27 121.26(13) 2_567 . ?
C25 C24 C27 120.88(13) . . ?
C26 C25 C24 121.18(13) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C24 120.96(13) . 2_567 ?
C25 C26 H26 119.5 . . ?
C24 C26 H26 119.5 2_567 . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 117.37(17) 2_657 . ?
C30 C28 C31 121.62(19) 2_657 . ?
C29 C28 C31 121.00(19) . . ?
C30 C29 C28 121.23(17) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C28 121.39(17) . 2_657 ?
C29 C30 H30 119.3 . . ?
C28 C30 H30 119.3 2_657 . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 N1 C1 113.13(10) . . ?
C9 N1 H1N 111.8(12) . . ?
C1 N1 H1N 112.2(11) . . ?
C7 N2 C6 122.67(11) . . ?
C7 N3 C13 121.78(11) . . ?
C7 N3 C15 121.96(10) . . ?
C13 N3 C15 111.21(10) . . ?
C17 N4 C14 110.14(10) . . ?
C17 N4 C16 110.12(11) . . ?
C14 N4 C16 110.17(10) . . ?
C18 O1 H1O 110.1(14) . . ?
C21 O2 H2O 111.3(15) . . ?
C9 S1 C10 91.82(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 0.5(2) . . . . ?
N1 C1 C2 C3 -179.93(12) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C4 C5 C6 C1 -0.77(19) . . . . ?
C4 C5 C6 N2 -174.04(12) . . . . ?
C2 C1 C6 C5 -0.20(19) . . . . ?
N1 C1 C6 C5 -179.77(11) . . . . ?
C2 C1 C6 N2 172.52(12) . . . . ?
N1 C1 C6 N2 -7.05(19) . . . . ?
N2 C7 C8 C9 -40.22(18) . . . . ?
N3 C7 C8 C9 142.01(12) . . . . ?
N2 C7 C8 C11 143.61(13) . . . . ?
N3 C7 C8 C11 -34.17(18) . . . . ?
C11 C8 C9 N1 -174.83(11) . . . . ?
C7 C8 C9 N1 8.48(19) . . . . ?
C11 C8 C9 S1 1.42(14) . . . . ?
C7 C8 C9 S1 -175.27(9) . . . . ?
C12 C10 C11 C8 -178.92(13) . . . . ?
S1 C10 C11 C8 0.59(14) . . . . ?
C9 C8 C11 C10 -1.32(16) . . . . ?
C7 C8 C11 C10 175.13(12) . . . . ?
N3 C13 C14 N4 -56.59(14) . . . . ?
N3 C15 C16 N4 58.22(13) . . . . ?
O1 C18 C19 C20 178.96(12) . . . 2_656 ?
C20 C18 C19 C20 0.0(2) . . . 2_656 ?
O1 C18 C20 C19 -178.89(13) . . . 2_656 ?
C19 C18 C20 C19 0.0(2) . . . 2_656 ?
O2 C21 C22 C23 176.93(12) . . . . ?
C23 C21 C22 C23 0.0(2) 2_667 . . . ?
C21 C22 C23 C21 0.0(2) . . . 2_667 ?
C26 C24 C25 C26 0.0(2) 2_567 . . . ?
C27 C24 C25 C26 178.79(14) . . . . ?
C24 C25 C26 C24 0.0(2) . . . 2_567 ?
C30 C28 C29 C30 0.0(3) 2_657 . . . ?
C31 C28 C29 C30 179.74(17) . . . . ?
C28 C29 C30 C28 0.0(3) . . . 2_657 ?
C8 C9 N1 C1 56.67(17) . . . . ?
S1 C9 N1 C1 -119.17(11) . . . . ?
C2 C1 N1 C9 121.89(13) . . . . ?
C6 C1 N1 C9 -58.53(15) . . . . ?
N3 C7 N2 C6 171.68(11) . . . . ?
C8 C7 N2 C6 -6.02(19) . . . . ?
C5 C6 N2 C7 -139.47(13) . . . . ?
C1 C6 N2 C7 47.73(18) . . . . ?
N2 C7 N3 C13 -7.14(18) . . . . ?
C8 C7 N3 C13 170.77(11) . . . . ?
N2 C7 N3 C15 145.52(12) . . . . ?
C8 C7 N3 C15 -36.57(16) . . . . ?
C14 C13 N3 C7 -146.10(12) . . . . ?
C14 C13 N3 C15 58.61(14) . . . . ?
C16 C15 N3 C7 144.59(12) . . . . ?
C16 C15 N3 C13 -60.17(13) . . . . ?
C13 C14 N4 C17 177.46(11) . . . . ?
C13 C14 N4 C16 55.80(14) . . . . ?
C15 C16 N4 C17 -177.81(11) . . . . ?
C15 C16 N4 C14 -56.14(14) . . . . ?
C8 C9 S1 C10 -0.93(10) . . . . ?
N1 C9 S1 C10 175.42(11) . . . . ?
C11 C10 S1 C9 0.18(10) . . . . ?
C12 C10 S1 C9 179.73(11) . . . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.064


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_KA44_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2011610'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1:1:2 Cocrystal of Olanzapine, Hydroquinone and Benzene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2, 2(C6 H6)'
_chemical_formula_sum            'C35 H38 N4 O2 S'
_chemical_formula_weight         578.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1116(5)
_cell_length_b                   10.7195(7)
_cell_length_c                   15.8385(9)
_cell_angle_alpha                88.452(2)
_cell_angle_beta                 87.7422(17)
_cell_angle_gamma                82.8273(19)
_cell_volume                     1533.30(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.284
_cell_measurement_theta_max      28.322

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31345
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_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             7025
_reflns_number_gt                6367
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.7827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7025
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
C1 C 0.19352(12) 0.70489(10) 0.68275(7) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.14475(13) 0.75674(11) 0.76024(7) 0.0167(2) Uani 1 1 d . . . . .
H2 H 0.192355 0.725993 0.810295 0.020 Uiso 1 1 calc R U . . .
C3 C 0.02744(14) 0.85279(12) 0.76525(8) 0.0195(2) Uani 1 1 d . . . . .
H3 H -0.005402 0.887021 0.818404 0.023 Uiso 1 1 calc R U . . .
C4 C -0.04144(14) 0.89838(11) 0.69198(8) 0.0181(2) Uani 1 1 d . . . . .
H4 H -0.121802 0.963930 0.694761 0.022 Uiso 1 1 calc R U . . .
C5 C 0.00790(13) 0.84754(11) 0.61446(7) 0.0150(2) Uani 1 1 d . . . . .
H5 H -0.038345 0.880439 0.564486 0.018 Uiso 1 1 calc R U . . .
C6 C 0.12380(12) 0.74926(10) 0.60835(7) 0.0117(2) Uani 1 1 d . . . . .
C7 C 0.20335(11) 0.59183(10) 0.50662(7) 0.0111(2) Uani 1 1 d . . . . .
C8 C 0.21488(12) 0.48564(10) 0.56818(7) 0.0115(2) Uani 1 1 d . . . . .
C9 C 0.27547(12) 0.49593(10) 0.64523(7) 0.0122(2) Uani 1 1 d . . . . .
C10 C 0.20847(13) 0.28056(11) 0.62231(7) 0.0155(2) Uani 1 1 d . . . . .
C11 C 0.17428(12) 0.36175(11) 0.55666(7) 0.0131(2) Uani 1 1 d . . . . .
H11 H 0.127872 0.338937 0.507674 0.016 Uiso 1 1 calc R U . . .
C12 C 0.18411(16) 0.14522(12) 0.63265(8) 0.0227(3) Uani 1 1 d . . . . .
H12A H 0.126020 0.122109 0.586019 0.034 Uiso 1 1 calc R U . . .
H12B H 0.130449 0.132762 0.686453 0.034 Uiso 1 1 calc R U . . .
H12C H 0.279930 0.092276 0.632240 0.034 Uiso 1 1 calc R U . . .
C13 C 0.19782(13) 0.65756(11) 0.35613(7) 0.0153(2) Uani 1 1 d . . . . .
H13A H 0.291547 0.690866 0.339402 0.018 Uiso 1 1 calc R U . . .
H13B H 0.126146 0.728140 0.376890 0.018 Uiso 1 1 calc R U . . .
C14 C 0.13687(13) 0.59926(11) 0.28037(7) 0.0166(2) Uani 1 1 d . . . . .
H14A H 0.038547 0.573926 0.296427 0.020 Uiso 1 1 calc R U . . .
H14B H 0.123351 0.663236 0.234157 0.020 Uiso 1 1 calc R U . . .
C15 C 0.32727(13) 0.45457(11) 0.39310(7) 0.0154(2) Uani 1 1 d . . . . .
H15A H 0.345104 0.391366 0.439484 0.019 Uiso 1 1 calc R U . . .
H15B H 0.423137 0.483299 0.375339 0.019 Uiso 1 1 calc R U . . .
C16 C 0.26289(14) 0.39573(11) 0.31914(7) 0.0176(2) Uani 1 1 d . . . . .
H16A H 0.332854 0.323600 0.299007 0.021 Uiso 1 1 calc R U . . .
H16B H 0.169179 0.363871 0.337756 0.021 Uiso 1 1 calc R U . . .
C17 C 0.16121(15) 0.43187(13) 0.18109(8) 0.0228(3) Uani 1 1 d . . . . .
H17A H 0.140358 0.494101 0.135296 0.034 Uiso 1 1 calc R U . . .
H17B H 0.068257 0.404519 0.203341 0.034 Uiso 1 1 calc R U . . .
H17C H 0.226371 0.359212 0.159363 0.034 Uiso 1 1 calc R U . . .
C18 C 0.37017(13) 0.95892(11) 0.47263(7) 0.0139(2) Uani 1 1 d . . . . .
C19 C 0.40544(13) 1.07851(11) 0.44981(8) 0.0159(2) Uani 1 1 d . . . . .
H19 H 0.340926 1.132458 0.415279 0.019 Uiso 1 1 calc R U . . .
C20 C 0.46586(13) 0.88045(11) 0.52288(7) 0.0151(2) Uani 1 1 d . . . . .
H20 H 0.443238 0.798650 0.538567 0.018 Uiso 1 1 calc R U . . .
C21 C 0.50052(12) 0.48890(11) 0.08843(7) 0.0141(2) Uani 1 1 d . . . . .
C22 C 0.59557(13) 0.40731(12) 0.03850(7) 0.0180(2) Uani 1 1 d . . . . .
H22 H 0.661700 0.343574 0.064603 0.022 Uiso 1 1 calc R U . . .
C23 C 0.40508(13) 0.58204(11) 0.04936(7) 0.0168(2) Uani 1 1 d . . . . .
H23 H 0.339944 0.638731 0.082668 0.020 Uiso 1 1 calc R U . . .
C24 C 0.3707(3) 0.9100(2) 0.17486(13) 0.0611(6) Uani 1 1 d . . . . .
H24 H 0.328337 0.833266 0.177409 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4446(2) 0.94581(15) 0.24308(10) 0.0364(4) Uani 1 1 d . . . . .
H25 H 0.453543 0.893996 0.292681 0.044 Uiso 1 1 calc R U . . .
C26 C 0.50495(16) 1.05686(14) 0.23840(9) 0.0284(3) Uani 1 1 d . . . . .
H26 H 0.555463 1.082136 0.285152 0.034 Uiso 1 1 calc R U . . .
C27 C 0.49299(18) 1.13187(15) 0.16673(10) 0.0335(3) Uani 1 1 d . . . . .
H27 H 0.535351 1.208547 0.164239 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4203(2) 1.0968(2) 0.09874(11) 0.0473(4) Uani 1 1 d . . . . .
H28 H 0.412867 1.148878 0.049220 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3585(2) 0.9868(3) 0.10227(12) 0.0659(7) Uani 1 1 d . . . . .
H29 H 0.307336 0.962693 0.055406 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1602(2) 0.32894(17) -0.03583(10) 0.0392(4) Uani 1 1 d . . . . .
H30 H 0.205091 0.400795 -0.022092 0.047 Uiso 1 1 calc R U . . .
C31 C 0.02215(18) 0.31281(14) -0.00198(9) 0.0310(3) Uani 1 1 d . . . . .
H31 H -0.027486 0.373120 0.035553 0.037 Uiso 1 1 calc R U . . .
C32 C -0.04415(17) 0.20968(15) -0.02234(10) 0.0331(3) Uani 1 1 d . . . . .
H32 H -0.139248 0.198584 0.001260 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0279(2) 0.12236(17) -0.07714(13) 0.0467(4) Uani 1 1 d . . . . .
H33 H -0.018321 0.051664 -0.091834 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1675(2) 0.13761(18) -0.11078(11) 0.0458(4) Uani 1 1 d . . . . .
H34 H 0.217393 0.077214 -0.148166 0.055 Uiso 1 1 calc R U . . .
C35 C 0.23362(18) 0.24093(19) -0.08969(10) 0.0415(4) Uani 1 1 d . . . . .
H35 H 0.329574 0.251500 -0.112209 0.050 Uiso 1 1 calc R U . . .
H1N H 0.3565(18) 0.5931(15) 0.7271(11) 0.024(4) Uiso 1 1 d . . . . .
H1O H 0.225(2) 0.854(2) 0.4661(13) 0.050(6) Uiso 1 1 d . . . . .
H2O H 0.418(2) 0.4954(19) 0.1992(13) 0.050(6) Uiso 1 1 d . . . . .
N1 N 0.31426(11) 0.60638(9) 0.67862(6) 0.01390(19) Uani 1 1 d . . . . .
N2 N 0.17075(10) 0.70962(9) 0.52587(6) 0.01202(19) Uani 1 1 d . . . . .
N3 N 0.22408(11) 0.56160(9) 0.42295(6) 0.01284(19) Uani 1 1 d . . . . .
N4 N 0.23450(11) 0.48875(10) 0.24930(6) 0.0152(2) Uani 1 1 d . . . . .
O1 O 0.24170(10) 0.92455(8) 0.44404(6) 0.01959(19) Uani 1 1 d . . . . .
O2 O 0.50502(10) 0.47565(9) 0.17489(5) 0.01942(19) Uani 1 1 d . . . . .
S1 S 0.28902(3) 0.35479(3) 0.70204(2) 0.01549(8) 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 1.3947(16) . ?
C1 C6 1.4042(15) . ?
C1 N1 1.4275(15) . ?
C2 C3 1.3898(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3890(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3922(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3979(16) . ?
C5 H5 0.9500 . ?
C6 N2 1.4179(14) . ?
C7 N2 1.3021(15) . ?
C7 N3 1.3730(14) . ?
C7 C8 1.4750(15) . ?
C8 C9 1.3717(15) . ?
C8 C11 1.4405(15) . ?
C9 N1 1.3998(15) . ?
C9 S1 1.7329(11) . ?
C10 C11 1.3580(16) . ?
C10 C12 1.4986(16) . ?
C10 S1 1.7435(12) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.4612(14) . ?
C13 C14 1.5227(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.4734(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.4658(14) . ?
C15 C16 1.5168(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4777(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.4760(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.3672(14) . ?
C18 C20 1.3916(16) . ?
C18 C19 1.3950(16) . ?
C19 C20 1.3909(16) 2_676 ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.3747(13) . ?
C21 C23 1.3886(17) . ?
C21 C22 1.3909(17) . ?
C22 C23 1.3932(16) 2_665 ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 C29 1.396(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.377(2) . ?
C30 C35 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N1 H1N 0.873(17) . ?
O1 H1O 0.85(2) . ?
O2 H2O 0.87(2) . ?

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 C6 120.10(11) . . ?
C2 C1 N1 120.24(10) . . ?
C6 C1 N1 119.65(10) . . ?
C3 C2 C1 120.90(11) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.54(11) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.67(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.62(11) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.14(10) . . ?
C5 C6 N2 116.87(10) . . ?
C1 C6 N2 124.73(10) . . ?
N2 C7 N3 118.67(10) . . ?
N2 C7 C8 124.89(10) . . ?
N3 C7 C8 116.40(10) . . ?
C9 C8 C11 111.87(10) . . ?
C9 C8 C7 120.82(10) . . ?
C11 C8 C7 127.24(10) . . ?
C8 C9 N1 125.93(10) . . ?
C8 C9 S1 111.60(8) . . ?
N1 C9 S1 122.35(8) . . ?
C11 C10 C12 128.96(11) . . ?
C11 C10 S1 110.75(9) . . ?
C12 C10 S1 120.29(9) . . ?
C10 C11 C8 113.79(10) . . ?
C10 C11 H11 123.1 . . ?
C8 C11 H11 123.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.05(9) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 112.68(9) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 C16 109.65(9) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C15 110.66(10) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C20 123.07(10) . . ?
O1 C18 C19 117.76(10) . . ?
C20 C18 C19 119.18(11) . . ?
C20 C19 C18 120.65(11) 2_676 . ?
C20 C19 H19 119.7 2_676 . ?
C18 C19 H19 119.7 . . ?
C19 C20 C18 120.17(10) 2_676 . ?
C19 C20 H20 119.9 2_676 . ?
C18 C20 H20 119.9 . . ?
O2 C21 C23 122.05(11) . . ?
O2 C21 C22 119.00(11) . . ?
C23 C21 C22 118.94(10) . . ?
C21 C22 C23 120.78(11) . 2_665 ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 2_665 . ?
C21 C23 C22 120.28(11) . 2_665 ?
C21 C23 H23 119.9 . . ?
C22 C23 H23 119.9 2_665 . ?
C25 C24 C29 119.81(17) . . ?
C25 C24 H24 120.1 . . ?
C29 C24 H24 120.1 . . ?
C26 C25 C24 119.35(16) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.59(15) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.42(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.95(17) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 119.88(17) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
C31 C30 C35 120.16(15) . . ?
C31 C30 H30 119.9 . . ?
C35 C30 H30 119.9 . . ?
C32 C31 C30 120.23(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.83(15) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.14(16) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.68(16) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 119.95(15) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C9 N1 C1 112.82(9) . . ?
C9 N1 H1N 112.4(11) . . ?
C1 N1 H1N 111.8(11) . . ?
C7 N2 C6 123.03(9) . . ?
C7 N3 C13 121.05(9) . . ?
C7 N3 C15 123.24(9) . . ?
C13 N3 C15 110.92(9) . . ?
C14 N4 C17 109.02(10) . . ?
C14 N4 C16 109.58(9) . . ?
C17 N4 C16 109.43(10) . . ?
C18 O1 H1O 110.6(14) . . ?
C21 O2 H2O 111.7(14) . . ?
C9 S1 C10 91.96(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 -0.19(17) . . . . ?
N1 C1 C2 C3 179.93(11) . . . . ?
C1 C2 C3 C4 -0.48(18) . . . . ?
C2 C3 C4 C5 -0.09(18) . . . . ?
C3 C4 C5 C6 1.36(18) . . . . ?
C4 C5 C6 C1 -1.99(17) . . . . ?
C4 C5 C6 N2 -176.43(10) . . . . ?
C2 C1 C6 C5 1.39(16) . . . . ?
N1 C1 C6 C5 -178.73(10) . . . . ?
C2 C1 C6 N2 175.36(10) . . . . ?
N1 C1 C6 N2 -4.76(16) . . . . ?
N2 C7 C8 C9 -38.19(16) . . . . ?
N3 C7 C8 C9 144.11(11) . . . . ?
N2 C7 C8 C11 144.88(12) . . . . ?
N3 C7 C8 C11 -32.81(16) . . . . ?
C11 C8 C9 N1 -174.10(10) . . . . ?
C7 C8 C9 N1 8.54(17) . . . . ?
C11 C8 C9 S1 2.02(12) . . . . ?
C7 C8 C9 S1 -175.34(8) . . . . ?
C12 C10 C11 C8 -179.64(12) . . . . ?
S1 C10 C11 C8 1.17(13) . . . . ?
C9 C8 C11 C10 -2.09(14) . . . . ?
C7 C8 C11 C10 175.06(10) . . . . ?
N3 C13 C14 N4 -56.21(12) . . . . ?
N3 C15 C16 N4 59.05(12) . . . . ?
O1 C18 C19 C20 179.68(11) . . . 2_676 ?
C20 C18 C19 C20 -0.33(19) . . . 2_676 ?
O1 C18 C20 C19 -179.69(11) . . . 2_676 ?
C19 C18 C20 C19 0.32(19) . . . 2_676 ?
O2 C21 C22 C23 -179.71(11) . . . 2_665 ?
C23 C21 C22 C23 -0.4(2) . . . 2_665 ?
O2 C21 C23 C22 179.69(11) . . . 2_665 ?
C22 C21 C23 C22 0.4(2) . . . 2_665 ?
C29 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C24 -0.5(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
C35 C30 C31 C32 -0.7(2) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C33 C34 C35 C30 -0.5(3) . . . . ?
C31 C30 C35 C34 1.1(2) . . . . ?
C8 C9 N1 C1 56.07(15) . . . . ?
S1 C9 N1 C1 -119.66(10) . . . . ?
C2 C1 N1 C9 120.23(11) . . . . ?
C6 C1 N1 C9 -59.65(13) . . . . ?
N3 C7 N2 C6 169.43(10) . . . . ?
C8 C7 N2 C6 -8.21(16) . . . . ?
C5 C6 N2 C7 -138.38(11) . . . . ?
C1 C6 N2 C7 47.59(16) . . . . ?
N2 C7 N3 C13 -5.25(15) . . . . ?
C8 C7 N3 C13 172.59(10) . . . . ?
N2 C7 N3 C15 148.02(11) . . . . ?
C8 C7 N3 C15 -34.13(15) . . . . ?
C14 C13 N3 C7 -145.58(10) . . . . ?
C14 C13 N3 C15 58.17(12) . . . . ?
C16 C15 N3 C7 143.92(10) . . . . ?
C16 C15 N3 C13 -60.44(12) . . . . ?
C13 C14 N4 C17 175.08(10) . . . . ?
C13 C14 N4 C16 55.34(12) . . . . ?
C15 C16 N4 C14 -56.10(12) . . . . ?
C15 C16 N4 C17 -175.58(10) . . . . ?
C8 C9 S1 C10 -1.19(9) . . . . ?
N1 C9 S1 C10 175.09(10) . . . . ?
C11 C10 S1 C9 -0.01(9) . . . . ?
C12 C10 S1 C9 -179.29(10) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.326
_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_KA827_0m
_database_code_depnum_ccdc_archive 'CCDC 2011614'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1:1:1:2 Cocrystal of Olanzapine, Hydroquinone, pXylene and Water'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C17 H20 N4 S, 0.5(C6 H6 O2), 0.5(C8 H10), 2(H2 O)'
_chemical_formula_sum            'C24 H32 N4 O3 S'
_chemical_formula_weight         456.59

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           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                   28.1714(17)
_cell_length_b                   12.6444(7)
_cell_length_c                   14.0673(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.3974(19)
_cell_angle_gamma                90
_cell_volume                     4853.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.758
_cell_measurement_theta_max      30.554

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23463
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       36
_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         2.198
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5562
_reflns_number_gt                5117
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+5.0694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5562
_refine_ls_number_parameters     320
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_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
S1 S 0.72621(2) 0.83646(2) 0.78377(2) 0.01421(8) Uani 1 1 d . . . . .
N1 N 0.80400(3) 0.69938(8) 0.80977(7) 0.01435(18) Uani 1 1 d . . . . .
N2 N 0.81089(3) 0.60334(7) 0.62322(6) 0.01188(17) Uani 1 1 d . . . . .
N3 N 0.73243(3) 0.56914(7) 0.53250(6) 0.01229(18) Uani 1 1 d . . . . .
N4 N 0.66929(3) 0.44026(7) 0.38790(6) 0.01412(18) Uani 1 1 d . . . . .
C1 C 0.84626(4) 0.71295(8) 0.77275(8) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.88656(4) 0.76877(9) 0.82743(8) 0.0171(2) Uani 1 1 d . . . . .
H2 H 0.884926 0.800662 0.887682 0.021 Uiso 1 1 calc R U . . .
C3 C 0.92913(4) 0.77836(9) 0.79491(9) 0.0195(2) Uani 1 1 d . . . . .
H3 H 0.956426 0.816322 0.832856 0.023 Uiso 1 1 calc R U . . .
C4 C 0.93151(4) 0.73215(9) 0.70670(8) 0.0176(2) Uani 1 1 d . . . . .
H4 H 0.960511 0.738016 0.684157 0.021 Uiso 1 1 calc R U . . .
C5 C 0.89126(4) 0.67727(9) 0.65148(8) 0.0145(2) Uani 1 1 d . . . . .
H5 H 0.893269 0.645562 0.591384 0.017 Uiso 1 1 calc R U . . .
C6 C 0.84779(4) 0.66751(8) 0.68221(7) 0.0117(2) Uani 1 1 d . . . . .
C7 C 0.76439(4) 0.62503(8) 0.60540(7) 0.01123(19) Uani 1 1 d . . . . .
C8 C 0.74214(4) 0.70966(8) 0.65183(7) 0.0117(2) Uani 1 1 d . . . . .
C9 C 0.76104(4) 0.73861(8) 0.74759(7) 0.0122(2) Uani 1 1 d . . . . .
C10 C 0.68518(4) 0.83946(9) 0.66859(8) 0.0143(2) Uani 1 1 d . . . . .
C11 C 0.69882(4) 0.76923(8) 0.60713(7) 0.0130(2) Uani 1 1 d . . . . .
H11 H 0.681309 0.760289 0.540603 0.016 Uiso 1 1 calc R U . . .
C12 C 0.64284(4) 0.91474(10) 0.64889(8) 0.0201(2) Uani 1 1 d . . . . .
H12A H 0.655095 0.987356 0.660216 0.030 Uiso 1 1 calc R U . . .
H12B H 0.621746 0.898883 0.692939 0.030 Uiso 1 1 calc R U . . .
H12C H 0.623957 0.907249 0.580607 0.030 Uiso 1 1 calc R U . . .
C13 C 0.75245(4) 0.49827(8) 0.46998(7) 0.0128(2) Uani 1 1 d . . . . .
H13A H 0.760177 0.428743 0.502500 0.015 Uiso 1 1 calc R U . . .
H13B H 0.783094 0.528390 0.459027 0.015 Uiso 1 1 calc R U . . .
C14 C 0.71504(4) 0.48449(9) 0.37235(8) 0.0146(2) Uani 1 1 d . . . . .
H14A H 0.708301 0.553782 0.338946 0.018 Uiso 1 1 calc R U . . .
H14B H 0.728361 0.436541 0.329715 0.018 Uiso 1 1 calc R U . . .
C15 C 0.68552(4) 0.53076(9) 0.54699(8) 0.0134(2) Uani 1 1 d . . . . .
H15A H 0.672194 0.582900 0.586059 0.016 Uiso 1 1 calc R U . . .
H15B H 0.690742 0.463276 0.583799 0.016 Uiso 1 1 calc R U . . .
C16 C 0.64910(4) 0.51402(9) 0.44856(8) 0.0155(2) Uani 1 1 d . . . . .
H16A H 0.618133 0.485198 0.459078 0.019 Uiso 1 1 calc R U . . .
H16B H 0.641765 0.582621 0.414111 0.019 Uiso 1 1 calc R U . . .
C17 C 0.63389(4) 0.41946(10) 0.29418(9) 0.0232(2) Uani 1 1 d . . . . .
H17A H 0.626310 0.485642 0.257267 0.035 Uiso 1 1 calc R U . . .
H17B H 0.603789 0.390120 0.306564 0.035 Uiso 1 1 calc R U . . .
H17C H 0.647895 0.368716 0.256052 0.035 Uiso 1 1 calc R U . . .
H1N H 0.8080(6) 0.7197(12) 0.8700(12) 0.024(4) Uiso 1 1 d . . . . .
O1 O 0.53391(4) 0.06419(10) 0.34063(7) 0.0356(3) Uani 1 1 d . . . . .
O2 O 0.63616(3) 0.08752(7) 0.39860(7) 0.02430(19) Uani 1 1 d D . . . .
O3 O 0.69652(3) 0.25495(6) 0.49205(6) 0.01569(16) Uani 1 1 d D . . . .
C18 C 0.51705(4) 0.03162(10) 0.41989(8) 0.0185(2) Uani 1 1 d . . . . .
C19 C 0.47520(4) -0.02966(9) 0.40558(8) 0.0171(2) Uani 1 1 d . . . . .
H19 H 0.458146 -0.049997 0.341125 0.020 Uiso 1 1 calc R U . . .
C20 C 0.45815(4) -0.06144(10) 0.48566(8) 0.0217(2) Uani 1 1 d . . . . .
H20 H 0.429449 -0.103672 0.475863 0.026 Uiso 1 1 calc R U . . .
H1O H 0.5110(13) 0.068(3) 0.293(2) 0.033 Uiso 0.5 1 d . U P . .
H1OD H 0.5637(14) 0.067(3) 0.354(3) 0.033 Uiso 0.5 1 d . U P . .
H1W H 0.6534(7) 0.0304(13) 0.3952(14) 0.026 Uiso 0.8 1 d D U P . .
H2W H 0.6053(6) 0.085(2) 0.3728(18) 0.026 Uiso 0.6 1 d D U P . .
H2WD H 0.6559(8) 0.1357(18) 0.4223(18) 0.026 Uiso 0.6 1 d D U P . .
H3W H 0.6862(7) 0.3148(13) 0.4571(13) 0.026 Uiso 0.8 1 d D U P . .
H3WD H 0.7275(9) 0.249(2) 0.495(2) 0.026 Uiso 0.6 1 d . U P . .
H4W H 0.6747(8) 0.2124(18) 0.4600(18) 0.026 Uiso 0.6 1 d D U P . .
C21 C 0.44969(7) 0.29858(15) 0.44678(16) 0.0548(5) Uani 1 1 d . . . . .
H21A H 0.415971 0.304000 0.453457 0.082 Uiso 1 1 calc R U . . .
H21B H 0.466981 0.242854 0.490309 0.082 Uiso 1 1 calc R U . . .
H21C H 0.449285 0.281254 0.378676 0.082 Uiso 1 1 calc R U . . .
C22 C 0.47564(5) 0.40277(13) 0.47433(13) 0.0408(4) Uani 1 1 d . . . . .
C23 C 0.47600(5) 0.45227(13) 0.56255(13) 0.0397(4) Uani 1 1 d . . . . .
H23 H 0.459520 0.419962 0.606266 0.048 Uiso 1 1 calc R U . . .
C24 C 0.49974(6) 0.54728(14) 0.58816(13) 0.0420(4) Uani 1 1 d . . . . .
H24 H 0.499367 0.579263 0.649081 0.050 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 C9 1.7325(11) . ?
S1 C10 1.7411(11) . ?
N1 C9 1.3960(13) . ?
N1 C1 1.4235(13) . ?
N1 H1N 0.865(16) . ?
N2 C7 1.3003(13) . ?
N2 C6 1.4139(13) . ?
N3 C7 1.3794(13) . ?
N3 C13 1.4633(13) . ?
N3 C15 1.4688(13) . ?
N4 C17 1.4656(13) . ?
N4 C14 1.4704(14) . ?
N4 C16 1.4706(14) . ?
C1 C2 1.3945(15) . ?
C1 C6 1.4077(14) . ?
C2 C3 1.3911(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3882(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3901(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4018(14) . ?
C5 H5 0.9500 . ?
C7 C8 1.4726(14) . ?
C8 C9 1.3696(14) . ?
C8 C11 1.4388(14) . ?
C10 C11 1.3597(15) . ?
C10 C12 1.4971(15) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5191(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5193(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C18 1.3790(14) . ?
O1 H1O 0.81(3) . ?
O1 H1OD 0.81(4) . ?
O2 H1W 0.879(15) . ?
O2 H2W 0.856(17) . ?
O2 H2WD 0.836(17) . ?
O3 H3W 0.910(15) . ?
O3 H3WD 0.87(3) . ?
O3 H4W 0.856(17) . ?
C18 C19 1.3831(16) . ?
C18 C20 1.3908(15) 5_656 ?
C19 C20 1.3893(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.388(3) . ?
C22 C24 1.399(2) 5_666 ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 H24 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
C9 S1 C10 92.04(5) . . ?
C9 N1 C1 113.67(8) . . ?
C9 N1 H1N 113.0(10) . . ?
C1 N1 H1N 113.9(10) . . ?
C7 N2 C6 123.41(9) . . ?
C7 N3 C13 118.86(8) . . ?
C7 N3 C15 120.63(8) . . ?
C13 N3 C15 112.07(8) . . ?
C17 N4 C14 111.10(9) . . ?
C17 N4 C16 111.16(9) . . ?
C14 N4 C16 108.95(8) . . ?
C2 C1 C6 120.11(10) . . ?
C2 C1 N1 119.97(10) . . ?
C6 C1 N1 119.90(9) . . ?
C3 C2 C1 120.86(10) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.63(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.71(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.69(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.96(9) . . ?
C5 C6 N2 116.15(9) . . ?
C1 C6 N2 125.58(9) . . ?
N2 C7 N3 118.38(9) . . ?
N2 C7 C8 125.97(9) . . ?
N3 C7 C8 115.53(9) . . ?
C9 C8 C11 111.72(9) . . ?
C9 C8 C7 121.75(9) . . ?
C11 C8 C7 126.51(9) . . ?
C8 C9 N1 125.86(10) . . ?
C8 C9 S1 111.69(8) . . ?
N1 C9 S1 122.39(8) . . ?
C11 C10 C12 129.47(10) . . ?
C11 C10 S1 110.51(8) . . ?
C12 C10 S1 120.01(8) . . ?
C10 C11 C8 114.02(9) . . ?
C10 C11 H11 123.0 . . ?
C8 C11 H11 123.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.21(8) . . ?
N3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 110.24(8) . . ?
N4 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 110.27(8) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 110.26(8) . . ?
N4 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O1 H1O 109(2) . . ?
C18 O1 H1OD 112(2) . . ?
H1O O1 H1OD 139(3) . . ?
H1W O2 H2W 118(2) . . ?
H1W O2 H2WD 107(2) . . ?
H2W O2 H2WD 134(3) . . ?
H3W O3 H3WD 106(2) . . ?
H3W O3 H4W 98(2) . . ?
H3WD O3 H4W 123(3) . . ?
O1 C18 C19 120.15(10) . . ?
O1 C18 C20 119.95(11) . 5_656 ?
C19 C18 C20 119.90(11) . 5_656 ?
C18 C19 C20 119.88(10) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C18 120.22(11) . 5_656 ?
C19 C20 H20 119.9 . . ?
C18 C20 H20 119.9 5_656 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 117.64(16) . 5_666 ?
C23 C22 C21 121.24(15) . . ?
C24 C22 C21 121.12(19) 5_666 . ?
C24 C23 C22 121.46(14) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C22 120.89(18) . 5_666 ?
C23 C24 H24 119.6 . . ?
C22 C24 H24 119.6 5_666 . ?

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
C9 N1 C1 C2 122.41(11) . . . . ?
C9 N1 C1 C6 -59.32(13) . . . . ?
C6 C1 C2 C3 -1.54(16) . . . . ?
N1 C1 C2 C3 176.73(10) . . . . ?
C1 C2 C3 C4 0.25(17) . . . . ?
C2 C3 C4 C5 0.35(17) . . . . ?
C3 C4 C5 C6 0.35(17) . . . . ?
C4 C5 C6 C1 -1.59(16) . . . . ?
C4 C5 C6 N2 -175.54(10) . . . . ?
C2 C1 C6 C5 2.17(15) . . . . ?
N1 C1 C6 C5 -176.11(9) . . . . ?
C2 C1 C6 N2 175.48(10) . . . . ?
N1 C1 C6 N2 -2.79(16) . . . . ?
C7 N2 C6 C5 -142.54(10) . . . . ?
C7 N2 C6 C1 44.04(15) . . . . ?
C6 N2 C7 N3 167.67(9) . . . . ?
C6 N2 C7 C8 -8.11(16) . . . . ?
C13 N3 C7 N2 -7.94(14) . . . . ?
C15 N3 C7 N2 137.64(10) . . . . ?
C13 N3 C7 C8 168.28(9) . . . . ?
C15 N3 C7 C8 -46.14(13) . . . . ?
N2 C7 C8 C9 -34.22(16) . . . . ?
N3 C7 C8 C9 149.89(10) . . . . ?
N2 C7 C8 C11 147.65(11) . . . . ?
N3 C7 C8 C11 -28.24(15) . . . . ?
C11 C8 C9 N1 -176.91(10) . . . . ?
C7 C8 C9 N1 4.71(16) . . . . ?
C11 C8 C9 S1 0.63(11) . . . . ?
C7 C8 C9 S1 -177.75(8) . . . . ?
C1 N1 C9 C8 56.77(14) . . . . ?
C1 N1 C9 S1 -120.52(9) . . . . ?
C10 S1 C9 C8 0.01(8) . . . . ?
C10 S1 C9 N1 177.65(9) . . . . ?
C9 S1 C10 C11 -0.69(9) . . . . ?
C9 S1 C10 C12 -179.36(9) . . . . ?
C12 C10 C11 C8 179.69(11) . . . . ?
S1 C10 C11 C8 1.18(12) . . . . ?
C9 C8 C11 C10 -1.19(13) . . . . ?
C7 C8 C11 C10 177.10(10) . . . . ?
C7 N3 C13 C14 -155.08(9) . . . . ?
C15 N3 C13 C14 56.58(11) . . . . ?
C17 N4 C14 C13 -176.06(9) . . . . ?
C16 N4 C14 C13 61.15(11) . . . . ?
N3 C13 C14 N4 -59.21(11) . . . . ?
C7 N3 C15 C16 156.55(9) . . . . ?
C13 N3 C15 C16 -55.74(11) . . . . ?
C17 N4 C16 C15 177.58(9) . . . . ?
C14 N4 C16 C15 -59.67(11) . . . . ?
N3 C15 C16 N4 56.79(11) . . . . ?
O1 C18 C19 C20 -179.43(12) . . . . ?
C20 C18 C19 C20 -0.1(2) 5_656 . . . ?
C18 C19 C20 C18 0.1(2) . . . 5_656 ?
C24 C22 C23 C24 0.0(2) 5_666 . . . ?
C21 C22 C23 C24 179.84(13) . . . . ?
C22 C23 C24 C22 0.0(2) . . . 5_666 ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_KA800_0m
_database_code_depnum_ccdc_archive 'CCDC 2011613'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1:1:1 Cocrystal of Olanzapine, Hydroquinone and Ethylbenzene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N4 S, C6 H6 O2, C8 H10'
_chemical_formula_sum            'C31 H36 N4 O2 S'
_chemical_formula_weight         528.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2694(12)
_cell_length_b                   10.3353(13)
_cell_length_c                   14.9174(19)
_cell_angle_alpha                89.159(4)
_cell_angle_beta                 86.632(4)
_cell_angle_gamma                82.387(4)
_cell_volume                     1414.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6407
_cell_measurement_theta_min      2.2205
_cell_measurement_theta_max      28.361

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28602
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         26.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5718
_reflns_number_gt                3946
_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        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.2158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5718
_refine_ls_number_parameters     358
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.7641(2) 0.2696(2) 0.68794(16) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.7860(3) 0.2057(2) 0.76954(18) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.719583 0.228241 0.819551 0.024 Uiso 1 1 calc R U . . .
C3 C 0.9037(3) 0.1091(2) 0.77894(18) 0.0214(6) Uani 1 1 d . . . . .
H3 H 0.918478 0.066459 0.835134 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9994(3) 0.0757(2) 0.70553(18) 0.0196(6) Uani 1 1 d . . . . .
H4 H 1.081259 0.011038 0.711515 0.024 Uiso 1 1 calc R U . . .
C5 C 0.9755(2) 0.1369(2) 0.62323(17) 0.0170(5) Uani 1 1 d . . . . .
H5 H 1.039911 0.111054 0.572884 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8595(3) 0.2352(2) 0.61268(16) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.8036(2) 0.4063(2) 0.50543(16) 0.0134(5) Uani 1 1 d . . . . .
C8 C 0.7685(2) 0.5105(2) 0.57213(16) 0.0133(5) Uani 1 1 d . . . . .
C9 C 0.6866(2) 0.4905(2) 0.64956(16) 0.0136(5) Uani 1 1 d . . . . .
C10 C 0.7446(3) 0.7193(2) 0.63379(17) 0.0173(5) Uani 1 1 d . . . . .
C11 C 0.8030(2) 0.6419(2) 0.56532(17) 0.0152(5) Uani 1 1 d . . . . .
H11 H 0.861597 0.671637 0.516928 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7539(3) 0.8610(2) 0.64877(19) 0.0247(6) Uani 1 1 d . . . . .
H12A H 0.822099 0.891989 0.603252 0.037 Uiso 1 1 calc R U . . .
H12B H 0.788402 0.872259 0.708653 0.037 Uiso 1 1 calc R U . . .
H12C H 0.657248 0.911281 0.644201 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8527(3) 0.3492(2) 0.34528(16) 0.0175(5) Uani 1 1 d . . . . .
H13A H 0.767291 0.312615 0.324241 0.021 Uiso 1 1 calc R U . . .
H13B H 0.921267 0.276436 0.368474 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9268(3) 0.4166(2) 0.26802(17) 0.0192(6) Uani 1 1 d . . . . .
H14A H 1.017526 0.444656 0.288297 0.023 Uiso 1 1 calc R U . . .
H14B H 0.954177 0.353431 0.218683 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7066(3) 0.5536(2) 0.38306(17) 0.0180(5) Uani 1 1 d . . . . .
H15A H 0.674420 0.615839 0.432340 0.022 Uiso 1 1 calc R U . . .
H15B H 0.619263 0.521732 0.360755 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7847(3) 0.6217(2) 0.30759(17) 0.0189(6) Uani 1 1 d . . . . .
H16A H 0.718071 0.696324 0.285047 0.023 Uiso 1 1 calc R U . . .
H16B H 0.869873 0.656180 0.330795 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9176(3) 0.5974(3) 0.16402(18) 0.0246(6) Uani 1 1 d . . . . .
H17A H 0.950730 0.536751 0.114888 0.037 Uiso 1 1 calc R U . . .
H17B H 1.002252 0.626452 0.190212 0.037 Uiso 1 1 calc R U . . .
H17C H 0.855499 0.673128 0.140755 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6271(2) 0.0452(2) 0.46546(16) 0.0148(5) Uani 1 1 d . . . . .
C19 C 0.4068(3) 0.0754(2) 0.55986(17) 0.0158(5) Uani 1 1 d . . . . .
H19 H 0.343071 0.127006 0.601464 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5328(3) 0.1214(2) 0.52512(17) 0.0156(5) Uani 1 1 d . . . . .
H20 H 0.554261 0.204690 0.542140 0.019 Uiso 1 1 calc R U . . .
C21 C 0.5348(3) 0.5143(3) 0.08925(17) 0.0198(6) Uani 1 1 d . . . . .
C23 C 0.6443(3) 0.4846(3) 0.02233(18) 0.0217(6) Uani 1 1 d . . . . .
H23 H 0.743581 0.473246 0.037041 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3907(3) 0.5287(3) 0.06591(17) 0.0228(6) Uani 1 1 d . . . . .
H22 H 0.314755 0.547932 0.111190 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6711(3) -0.0635(3) 0.0381(2) 0.0320(7) Uani 1 1 d . . . . .
C25 C 0.6012(3) -0.1195(3) 0.1107(2) 0.0291(7) Uani 1 1 d . . . . .
H25 H 0.567047 -0.201127 0.103211 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5800(3) -0.0597(3) 0.1936(2) 0.0295(7) Uani 1 1 d . . . . .
H26 H 0.530672 -0.099780 0.241888 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6303(3) 0.0578(3) 0.2061(2) 0.0327(7) Uani 1 1 d . . . . .
H27 H 0.616785 0.098816 0.263115 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7009(4) 0.1156(3) 0.1347(2) 0.0440(9) Uani 1 1 d . . . . .
H28 H 0.735352 0.197028 0.142657 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7214(3) 0.0555(4) 0.0520(2) 0.0430(8) Uani 1 1 d . . . . .
H29 H 0.770569 0.095917 0.003823 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6932(3) -0.1283(4) -0.0524(2) 0.0453(9) Uani 1 1 d . . . . .
H30A H 0.680641 -0.060169 -0.099681 0.054 Uiso 1 1 calc R U . . .
H30B H 0.616892 -0.185723 -0.058059 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8416(4) -0.2087(4) -0.0685(2) 0.0508(10) Uani 1 1 d . . . . .
H31A H 0.850506 -0.243712 -0.129578 0.076 Uiso 1 1 calc R U . . .
H31B H 0.852016 -0.280890 -0.025087 0.076 Uiso 1 1 calc R U . . .
H31C H 0.918140 -0.153301 -0.061323 0.076 Uiso 1 1 calc R U . . .
H1N H 0.590(3) 0.381(2) 0.7253(17) 0.011(7) Uiso 1 1 d . . . . .
H1O H 0.776(3) 0.152(3) 0.459(2) 0.048(10) Uiso 1 1 d . . . . .
H2O H 0.668(2) 0.516(4) 0.190(3) 0.078(13) Uiso 1 1 d D . . . .
N1 N 0.6452(2) 0.3709(2) 0.67890(15) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.8364(2) 0.28293(19) 0.52431(13) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.8059(2) 0.44334(19) 0.41662(13) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.8339(2) 0.5311(2) 0.23346(14) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.75430(18) 0.08380(17) 0.42854(12) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.56225(19) 0.5315(2) 0.17730(12) 0.0263(5) Uani 1 1 d D . . . .
S1 S 0.64730(7) 0.63248(6) 0.71208(4) 0.01732(16) 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 1.389(4) . ?
C1 C6 1.407(3) . ?
C1 N1 1.427(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.419(3) . ?
C7 N2 1.301(3) . ?
C7 N3 1.373(3) . ?
C7 C8 1.468(3) . ?
C8 C9 1.373(3) . ?
C8 C11 1.437(3) . ?
C9 N1 1.399(3) . ?
C9 S1 1.736(2) . ?
C10 C11 1.349(3) . ?
C10 C12 1.498(3) . ?
C10 S1 1.745(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.460(3) . ?
C13 C14 1.515(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.474(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.468(3) . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.472(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.473(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.376(3) . ?
C18 C20 1.387(3) . ?
C18 C19 1.388(3) 2_656 ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.371(3) . ?
C21 C22 1.388(4) . ?
C21 C23 1.389(3) . ?
C23 C22 1.387(4) 2_665 ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.387(4) . ?
C24 C29 1.395(4) . ?
C24 C30 1.506(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 H1N 0.83(3) . ?
O1 H1O 0.90(3) . ?
O2 H2O 0.999(18) . ?

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 C6 120.3(2) . . ?
C2 C1 N1 120.8(2) . . ?
C6 C1 N1 118.9(2) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 N2 117.2(2) . . ?
C1 C6 N2 124.4(2) . . ?
N2 C7 N3 118.0(2) . . ?
N2 C7 C8 125.0(2) . . ?
N3 C7 C8 117.0(2) . . ?
C9 C8 C11 111.9(2) . . ?
C9 C8 C7 120.5(2) . . ?
C11 C8 C7 127.5(2) . . ?
C8 C9 N1 125.7(2) . . ?
C8 C9 S1 111.38(18) . . ?
N1 C9 S1 122.88(18) . . ?
C11 C10 C12 129.3(2) . . ?
C11 C10 S1 110.91(18) . . ?
C12 C10 S1 119.80(19) . . ?
C10 C11 C8 114.0(2) . . ?
C10 C11 H11 123.0 . . ?
C8 C11 H11 123.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.3(2) . . ?
N3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 112.9(2) . . ?
N4 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 C16 109.35(19) . . ?
N3 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C15 110.9(2) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C20 123.1(2) . . ?
O1 C18 C19 117.4(2) . 2_656 ?
C20 C18 C19 119.5(2) . 2_656 ?
C18 C19 C20 120.8(2) 2_656 . ?
C18 C19 H19 119.6 2_656 . ?
C20 C19 H19 119.6 . . ?
C18 C20 C19 119.7(2) . . ?
C18 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O2 C21 C22 118.3(2) . . ?
O2 C21 C23 123.1(2) . . ?
C22 C21 C23 118.6(2) . . ?
C22 C23 C21 120.2(2) 2_665 . ?
C22 C23 H23 119.9 2_665 . ?
C21 C23 H23 119.9 . . ?
C23 C22 C21 121.2(2) 2_665 . ?
C23 C22 H22 119.4 2_665 . ?
C21 C22 H22 119.4 . . ?
C25 C24 C29 117.4(3) . . ?
C25 C24 C30 121.8(3) . . ?
C29 C24 C30 120.8(3) . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C24 C30 C31 113.9(3) . . ?
C24 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C24 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 N1 C1 114.22(18) . . ?
C9 N1 H1N 110.7(17) . . ?
C1 N1 H1N 112.5(18) . . ?
C7 N2 C6 123.2(2) . . ?
C7 N3 C13 121.3(2) . . ?
C7 N3 C15 122.49(19) . . ?
C13 N3 C15 110.70(19) . . ?
C16 N4 C17 109.6(2) . . ?
C16 N4 C14 109.5(2) . . ?
C17 N4 C14 109.54(19) . . ?
C18 O1 H1O 109(2) . . ?
C21 O2 H2O 114(2) . . ?
C9 S1 C10 91.75(12) . . ?

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 1.5(4) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 N2 -174.2(2) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 N2 171.9(2) . . . . ?
N1 C1 C6 N2 -8.2(3) . . . . ?
N2 C7 C8 C9 -38.8(3) . . . . ?
N3 C7 C8 C9 143.2(2) . . . . ?
N2 C7 C8 C11 145.2(2) . . . . ?
N3 C7 C8 C11 -32.7(3) . . . . ?
C11 C8 C9 N1 -174.8(2) . . . . ?
C7 C8 C9 N1 8.6(4) . . . . ?
C11 C8 C9 S1 1.8(3) . . . . ?
C7 C8 C9 S1 -174.75(18) . . . . ?
C12 C10 C11 C8 -178.6(2) . . . . ?
S1 C10 C11 C8 1.5(3) . . . . ?
C9 C8 C11 C10 -2.1(3) . . . . ?
C7 C8 C11 C10 174.1(2) . . . . ?
N3 C13 C14 N4 -56.1(3) . . . . ?
N3 C15 C16 N4 59.4(3) . . . . ?
O1 C18 C20 C19 -179.7(2) . . . . ?
C19 C18 C20 C19 1.0(4) 2_656 . . . ?
C18 C19 C20 C18 -1.0(4) 2_656 . . . ?
O2 C21 C23 C22 -178.5(2) . . . 2_665 ?
C22 C21 C23 C22 0.8(4) . . . 2_665 ?
O2 C21 C22 C23 178.5(2) . . . 2_665 ?
C23 C21 C22 C23 -0.8(4) . . . 2_665 ?
C29 C24 C25 C26 0.8(4) . . . . ?
C30 C24 C25 C26 -179.6(3) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C24 0.5(5) . . . . ?
C25 C24 C29 C28 -0.7(5) . . . . ?
C30 C24 C29 C28 179.7(3) . . . . ?
C25 C24 C30 C31 -96.0(4) . . . . ?
C29 C24 C30 C31 83.6(4) . . . . ?
C8 C9 N1 C1 56.2(3) . . . . ?
S1 C9 N1 C1 -120.0(2) . . . . ?
C2 C1 N1 C9 122.4(2) . . . . ?
C6 C1 N1 C9 -57.6(3) . . . . ?
N3 C7 N2 C6 170.1(2) . . . . ?
C8 C7 N2 C6 -7.8(3) . . . . ?
C5 C6 N2 C7 -138.1(2) . . . . ?
C1 C6 N2 C7 49.5(3) . . . . ?
N2 C7 N3 C13 -3.9(3) . . . . ?
C8 C7 N3 C13 174.20(19) . . . . ?
N2 C7 N3 C15 147.5(2) . . . . ?
C8 C7 N3 C15 -34.4(3) . . . . ?
C14 C13 N3 C7 -147.4(2) . . . . ?
C14 C13 N3 C15 58.2(2) . . . . ?
C16 C15 N3 C7 145.5(2) . . . . ?
C16 C15 N3 C13 -60.4(2) . . . . ?
C15 C16 N4 C17 -176.3(2) . . . . ?
C15 C16 N4 C14 -56.1(2) . . . . ?
C13 C14 N4 C16 55.0(3) . . . . ?
C13 C14 N4 C17 175.2(2) . . . . ?
C8 C9 S1 C10 -0.85(19) . . . . ?
N1 C9 S1 C10 175.9(2) . . . . ?
C11 C10 S1 C9 -0.4(2) . . . . ?
C12 C10 S1 C9 179.7(2) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062

