#------------------------------------------------------------------------------
#$Date: 2020-09-19 04:36:20 +0300 (Sat, 19 Sep 2020) $
#$Revision: 256554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241274
loop_
_publ_author_name
'Surampudi, Anuja Venkata Sai Durga'
'Rajendrakumar, Satyasree'
'Nanubolu, Jagadeesh Babu'
'Balasubramanian, Sridhar'
'Surov, Artem O.'
'Voronin, Alexander P.'
'Perlovich, German L.'
_publ_section_title
;
 Influence of crystal packing on the thermal properties of cocrystals and
 cocrystal solvates of olanzapine: insights from computations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00914H
_journal_year                    2020
_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
_chemical_name_systematic
'1:1:1 Cocrystal of Olanzapine, Hydroquinone and pXylene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.2211(14)
_cell_angle_beta                 90.7786(13)
_cell_angle_gamma                98.1870(13)
_cell_formula_units_Z            2
_cell_length_a                   9.3159(3)
_cell_length_b                   10.3802(4)
_cell_length_c                   15.0112(5)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1405
_cell_measurement_theta_min      2.540
_cell_volume                     1427.72(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.210
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+0.7997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5581
_reflns_number_total             6553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00914h2.cif
_cod_data_source_block           KA43_0m
_cod_database_code               7241274
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.972
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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_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_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) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
