# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_paz_flufacid_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2238204'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;Department of Chemistry, University of Lucknow, Lucknow, Uttar Pradesh
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C14 H9 F3 N O2, C2 H3 N'
_chemical_formula_sum            'C37 H36 F3 N9 O4 S'
_chemical_formula_weight         759.81
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0587(4)
_cell_length_b                   11.8069(5)
_cell_length_c                   14.6010(6)
_cell_angle_alpha                78.6790(10)
_cell_angle_beta                 76.7050(10)
_cell_angle_gamma                77.6630(10)
_cell_volume                     1790.65(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.448
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6290
_reflns_number_total             7012
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.085
_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)+(0.0890P)²+3.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C16(H16), C12(H12), C13(H13), C26(H26), C20(H20), C30(H30),
 C25(H25), C19(H19), C32(H32), C31(H31), C27(H27), C8(H8), C34(H34), C6(H6A),
 C9(H9)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.97362(6) 0.39029(5) 0.32735(5) 0.01733(18) Uani 1 1 d . . . . .
O4 O 0.18682(17) 0.32453(16) 0.59787(14) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.36659(17) 0.19723(16) 0.58873(14) 0.0199(4) Uani 1 1 d . . . . .
O1 O 1.04365(19) 0.31867(17) 0.25774(16) 0.0277(5) Uani 1 1 d . . . . .
O2 O 1.03931(19) 0.41725(18) 0.39259(16) 0.0277(5) Uani 1 1 d . . . . .
N6 N 0.4988(2) 0.35168(19) 0.46092(16) 0.0147(4) Uani 1 1 d . . . . .
F3 F 0.3833(2) -0.35374(19) 0.93646(15) 0.0488(6) Uani 1 1 d . . . . .
F1 F 0.5238(3) -0.48590(17) 0.87022(15) 0.0674(9) Uani 1 1 d . . . . .
N4 N 0.49350(19) 0.52295(18) 0.34872(15) 0.0143(4) Uani 1 1 d . . . . .
N5 N 0.3073(2) 0.46408(18) 0.44485(15) 0.0136(4) Uani 1 1 d . . . . .
N3 N 0.4840(2) 0.69303(19) 0.24279(16) 0.0179(5) Uani 1 1 d . . . . .
N8 N 0.3645(2) -0.0230(2) 0.65596(17) 0.0175(5) Uani 1 1 d . . . . .
F2 F 0.5731(3) -0.3727(3) 0.94358(17) 0.0661(8) Uani 1 1 d . . . . .
C23 C 0.1763(2) 0.1252(2) 0.66501(17) 0.0133(5) Uani 1 1 d . . . . .
C15 C 0.6295(2) 0.3095(2) 0.45225(18) 0.0136(5) Uani 1 1 d . . . . .
C24 C 0.0452(2) 0.1543(2) 0.69140(18) 0.0163(5) Uani 1 1 d . . . . .
H24 H 0.005884 0.234297 0.680781 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2348(2) 0.0059(2) 0.68290(17) 0.0144(5) Uani 1 1 d . . . . .
C14 C 0.4353(2) 0.4483(2) 0.41595(17) 0.0126(5) Uani 1 1 d . . . . .
C22 C 0.2479(2) 0.2218(2) 0.61454(17) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.7252(2) 0.3661(2) 0.39461(18) 0.0137(5) Uani 1 1 d . . . . .
H16 H 0.705215 0.437266 0.353254 0.016 Uiso 1 1 calc R U . . .
C12 C 0.2871(2) 0.6367(2) 0.33277(18) 0.0157(5) Uani 1 1 d . . . . .
H12 H 0.236789 0.701941 0.301847 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2342(2) 0.5582(2) 0.40233(18) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.144979 0.568737 0.421786 0.017 Uiso 1 1 calc R U . . .
C11 C 0.4215(2) 0.6178(2) 0.30756(18) 0.0142(5) Uani 1 1 d . . . . .
C29 C 0.4494(2) -0.1209(2) 0.68597(18) 0.0147(5) Uani 1 1 d . . . . .
C26 C 0.0283(3) -0.0474(2) 0.74553(19) 0.0188(5) Uani 1 1 d . . . . .
H26 H -0.022248 -0.106187 0.771253 0.023 Uiso 1 1 calc R U . . .
C21 C 1.0200(2) 0.1574(2) 0.4640(2) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.4204(3) 0.7990(2) 0.19359(18) 0.0178(5) Uani 1 1 d . . . . .
C20 C 0.6622(2) 0.2031(2) 0.50984(18) 0.0159(5) Uani 1 1 d . . . . .
H20 H 0.597800 0.162835 0.548048 0.019 Uiso 1 1 calc R U . . .
C30 C 0.5704(2) -0.1363(2) 0.62888(18) 0.0163(5) Uani 1 1 d . . . . .
H30 H 0.588373 -0.083253 0.571608 0.020 Uiso 1 1 calc R U . . .
C25 C -0.0292(2) 0.0701(2) 0.73256(19) 0.0193(5) Uani 1 1 d . . . . .
H25 H -0.118003 0.091967 0.751639 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7875(2) 0.1557(2) 0.51187(18) 0.0164(5) Uani 1 1 d . . . . .
H19 H 0.807207 0.083060 0.551632 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8506(2) 0.3168(2) 0.39856(18) 0.0142(5) Uani 1 1 d . . . . .
C33 C 0.5206(2) -0.2916(2) 0.79344(19) 0.0177(5) Uani 1 1 d . . . . .
C32 C 0.6403(2) -0.3067(2) 0.73686(19) 0.0180(5) Uani 1 1 d . . . . .
H32 H 0.704229 -0.369822 0.754261 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6643(2) -0.2273(2) 0.65418(19) 0.0185(5) Uani 1 1 d . . . . .
H31 H 0.745845 -0.235393 0.614572 0.022 Uiso 1 1 calc R U . . .
C27 C 0.1579(2) -0.0795(2) 0.72148(19) 0.0176(5) Uani 1 1 d . . . . .
H27 H 0.195462 -0.160095 0.731091 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3044(3) 1.0084(2) 0.10446(18) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.4254(3) 0.9067(2) 0.2207(2) 0.0246(6) Uani 1 1 d . . . . .
H8 H 0.468830 0.906211 0.269906 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3008(3) 0.9004(2) 0.07706(18) 0.0177(5) Uani 1 1 d . . . . .
C34 C 0.4250(2) -0.1997(2) 0.77007(19) 0.0179(5) Uani 1 1 d . . . . .
H34 H 0.344254 -0.190722 0.810807 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8855(2) 0.2110(2) 0.45749(18) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.3617(2) 0.7930(2) 0.12244(18) 0.0181(5) Uani 1 1 d . . . . .
H6A H 0.361712 0.720106 0.104142 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6224(3) 0.6711(3) 0.2219(2) 0.0251(6) Uani 1 1 d . . . . .
H10A H 0.652622 0.734143 0.173239 0.038 Uiso 1 1 calc R U . . .
H10B H 0.653441 0.668604 0.280058 0.038 Uiso 1 1 calc R U . . .
H10C H 0.653548 0.595827 0.198399 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3686(3) 1.0110(2) 0.1768(2) 0.0260(6) Uani 1 1 d . . . . .
H9 H 0.372221 1.083198 0.194575 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2324(3) 1.0936(2) 0.04827(19) 0.0227(6) Uani 1 1 d . . . . .
C35 C 0.4972(3) -0.3759(2) 0.8837(2) 0.0246(6) Uani 1 1 d . . . . .
N9 N 0.1437(4) -0.4792(3) 0.9107(3) 0.0536(9) Uani 1 1 d . . . . .
N7 N 0.9121(2) 0.5119(2) 0.27270(18) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.1976(4) 1.2231(3) 0.0456(2) 0.0340(7) Uani 1 1 d . . . . .
H2A H 0.236010 1.246668 0.091449 0.051 Uiso 1 1 calc R U . . .
H2B H 0.228212 1.262650 -0.018566 0.051 Uiso 1 1 calc R U . . .
H2C H 0.105539 1.245265 0.062189 0.051 Uiso 1 1 calc R U . . .
N1 N 0.1942(2) 1.0349(2) -0.00640(16) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.1141(4) 1.0851(3) -0.0765(2) 0.0352(7) Uani 1 1 d . . . . .
H1A H 0.100888 1.022393 -0.106285 0.053 Uiso 1 1 calc R U . . .
H1B H 0.032427 1.124694 -0.044776 0.053 Uiso 1 1 calc R U . . .
H1C H 0.155181 1.141949 -0.125480 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1417(4) -0.4442(4) 0.9794(3) 0.0459(9) Uani 1 1 d . . . . .
C36 C 0.1365(4) -0.3951(6) 1.0668(3) 0.0677(14) Uani 1 1 d . . . . .
H36A H 0.138476 -0.310848 1.050065 0.102 Uiso 1 1 calc R U . . .
H36B H 0.209298 -0.434689 1.095551 0.102 Uiso 1 1 calc R U . . .
H36C H 0.058422 -0.407312 1.112291 0.102 Uiso 1 1 calc R U . . .
N2 N 0.2329(2) 0.9162(2) 0.00832(17) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.452(3) 0.306(3) 0.503(3) 0.029(9) Uiso 1 1 d . . . . .
H7A H 0.880(3) 0.504(3) 0.226(3) 0.023(8) Uiso 1 1 d . . . . .
H8A H 0.391(3) 0.036(3) 0.625(3) 0.028(9) Uiso 1 1 d . . . . .
H7B H 0.884(4) 0.570(4) 0.309(3) 0.040(10) Uiso 1 1 d . . . . .
H5 H 0.272(3) 0.416(3) 0.492(2) 0.022(8) Uiso 1 1 d . . . . .
H21A H 1.066(3) 0.136(3) 0.404(3) 0.025(8) Uiso 1 1 d . . . . .
H21B H 1.021(3) 0.086(3) 0.512(2) 0.024(8) Uiso 1 1 d . . . . .
H21C H 1.063(3) 0.213(3) 0.482(2) 0.025(8) 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 O1 1.430(2) . ?
S1 O2 1.440(2) . ?
S1 C17 1.785(3) . ?
S1 N7 1.594(2) . ?
O4 C22 1.263(3) . ?
O3 C22 1.266(3) . ?
N6 C15 1.409(3) . ?
N6 C14 1.342(3) . ?
N6 H6 0.88(4) . ?
F3 C35 1.319(3) . ?
F1 C35 1.313(3) . ?
N4 C14 1.329(3) . ?
N4 C11 1.351(3) . ?
N5 C14 1.364(3) . ?
N5 C13 1.360(3) . ?
N5 H5 0.87(4) . ?
N3 C11 1.339(3) . ?
N3 C7 1.443(3) . ?
N3 C10 1.465(3) . ?
N8 C28 1.383(3) . ?
N8 C29 1.391(3) . ?
N8 H8A 0.82(4) . ?
F2 C35 1.354(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.420(3) . ?
C23 C22 1.502(3) . ?
C15 C16 1.395(4) . ?
C15 C20 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C28 C27 1.408(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(4) . ?
C12 C11 1.426(3) . ?
C13 H13 0.9500 . ?
C29 C30 1.400(4) . ?
C29 C34 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(4) . ?
C26 C27 1.382(4) . ?
C21 C18 1.503(3) . ?
C21 H21A 0.96(4) . ?
C21 H21B 0.98(4) . ?
C21 H21C 0.99(4) . ?
C7 C8 1.419(4) . ?
C7 C6 1.365(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.391(4) . ?
C17 C18 1.405(4) . ?
C33 C32 1.386(4) . ?
C33 C34 1.394(4) . ?
C33 C35 1.495(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C4 C5 1.420(4) . ?
C4 C9 1.410(4) . ?
C4 C3 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(4) . ?
C5 C6 1.418(4) . ?
C5 N2 1.349(4) . ?
C34 H34 0.9500 . ?
C6 H6A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9 0.9500 . ?
C3 C2 1.490(4) . ?
C3 N1 1.339(4) . ?
N9 C37 1.152(5) . ?
N7 H7A 0.87(4) . ?
N7 H7B 0.91(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C1 1.463(4) . ?
N1 N2 1.364(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C37 C36 1.486(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.28(13) . . ?
O1 S1 C17 107.58(12) . . ?
O1 S1 N7 108.04(13) . . ?
O2 S1 C17 106.35(12) . . ?
O2 S1 N7 107.35(13) . . ?
N7 S1 C17 108.98(12) . . ?
C15 N6 H6 113(2) . . ?
C14 N6 C15 130.8(2) . . ?
C14 N6 H6 116(2) . . ?
C14 N4 C11 117.9(2) . . ?
C14 N5 H5 121(2) . . ?
C13 N5 C14 119.5(2) . . ?
C13 N5 H5 120(2) . . ?
C11 N3 C7 122.5(2) . . ?
C11 N3 C10 120.0(2) . . ?
C7 N3 C10 117.5(2) . . ?
C28 N8 C29 131.1(2) . . ?
C28 N8 H8A 108(2) . . ?
C29 N8 H8A 120(2) . . ?
C24 C23 C28 118.8(2) . . ?
C24 C23 C22 117.9(2) . . ?
C28 C23 C22 123.2(2) . . ?
C16 C15 N6 125.8(2) . . ?
C20 C15 N6 115.1(2) . . ?
C20 C15 C16 119.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24 119.0 . . ?
N8 C28 C23 118.8(2) . . ?
N8 C28 C27 122.3(2) . . ?
C27 C28 C23 118.7(2) . . ?
N6 C14 N5 115.0(2) . . ?
N4 C14 N6 122.2(2) . . ?
N4 C14 N5 122.8(2) . . ?
O4 C22 O3 122.3(2) . . ?
O4 C22 C23 118.6(2) . . ?
O3 C22 C23 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16 120.5 . . ?
C13 C12 H12 121.3 . . ?
C13 C12 C11 117.3(2) . . ?
C11 C12 H12 121.3 . . ?
N5 C13 H13 119.6 . . ?
C12 C13 N5 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
N4 C11 C12 121.7(2) . . ?
N3 C11 N4 116.0(2) . . ?
N3 C11 C12 122.4(2) . . ?
N8 C29 C30 116.3(2) . . ?
N8 C29 C34 125.1(2) . . ?
C34 C29 C30 118.5(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.9(2) . . ?
C18 C21 H21A 110(2) . . ?
C18 C21 H21B 109.2(19) . . ?
C18 C21 H21C 111.3(19) . . ?
H21A C21 H21B 108(3) . . ?
H21A C21 H21C 109(3) . . ?
H21B C21 H21C 109(3) . . ?
C8 C7 N3 117.2(2) . . ?
C6 C7 N3 119.9(2) . . ?
C6 C7 C8 122.9(2) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C16 C17 S1 119.47(19) . . ?
C16 C17 C18 122.8(2) . . ?
C18 C17 S1 117.69(19) . . ?
C32 C33 C34 122.3(2) . . ?
C32 C33 C35 117.6(2) . . ?
C34 C33 C35 120.1(2) . . ?
C33 C32 H32 120.9 . . ?
C33 C32 C31 118.2(2) . . ?
C31 C32 H32 120.9 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C9 C4 C5 120.8(2) . . ?
C3 C4 C5 104.8(2) . . ?
C3 C4 C9 134.4(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C6 C5 C4 120.4(2) . . ?
N2 C5 C4 111.8(2) . . ?
N2 C5 C6 127.8(2) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 H34 120.4 . . ?
C19 C18 C21 120.1(2) . . ?
C19 C18 C17 116.3(2) . . ?
C17 C18 C21 123.6(2) . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9 120.9 . . ?
C8 C9 C4 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C4 C3 C2 130.8(3) . . ?
N1 C3 C4 105.5(2) . . ?
N1 C3 C2 123.7(3) . . ?
F3 C35 F2 102.7(3) . . ?
F3 C35 C33 114.7(2) . . ?
F1 C35 F3 110.0(3) . . ?
F1 C35 F2 103.3(3) . . ?
F1 C35 C33 113.1(2) . . ?
F2 C35 C33 112.0(2) . . ?
S1 N7 H7A 113(2) . . ?
S1 N7 H7B 114(3) . . ?
H7A N7 H7B 126(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N1 C1 126.6(3) . . ?
C3 N1 N2 115.0(2) . . ?
N2 N1 C1 118.4(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N9 C37 C36 178.0(5) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 N2 N1 102.8(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
S1 C17 C18 C21 0.3(3) . . . . ?
S1 C17 C18 C19 -179.81(18) . . . . ?
O1 S1 C17 C16 -113.4(2) . . . . ?
O1 S1 C17 C18 67.3(2) . . . . ?
O2 S1 C17 C16 118.9(2) . . . . ?
O2 S1 C17 C18 -60.4(2) . . . . ?
N6 C15 C16 C17 175.7(2) . . . . ?
N6 C15 C20 C19 -176.4(2) . . . . ?
N3 C7 C8 C9 179.3(3) . . . . ?
N3 C7 C6 C5 179.9(2) . . . . ?
N8 C28 C27 C26 -178.5(2) . . . . ?
N8 C29 C30 C31 176.9(2) . . . . ?
N8 C29 C34 C33 -177.4(2) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C23 C28 C27 C26 -2.9(4) . . . . ?
C15 N6 C14 N4 1.9(4) . . . . ?
C15 N6 C14 N5 -177.8(2) . . . . ?
C15 C16 C17 S1 -178.46(18) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C15 C20 C19 C18 0.1(4) . . . . ?
C24 C23 C28 N8 179.4(2) . . . . ?
C24 C23 C28 C27 3.7(4) . . . . ?
C24 C23 C22 O4 -0.2(3) . . . . ?
C24 C23 C22 O3 -179.0(2) . . . . ?
C28 N8 C29 C30 165.4(3) . . . . ?
C28 N8 C29 C34 -18.2(4) . . . . ?
C28 C23 C24 C25 -1.3(4) . . . . ?
C28 C23 C22 O4 176.7(2) . . . . ?
C28 C23 C22 O3 -2.1(4) . . . . ?
C14 N6 C15 C16 3.3(4) . . . . ?
C14 N6 C15 C20 -178.8(2) . . . . ?
C14 N4 C11 N3 177.6(2) . . . . ?
C14 N4 C11 C12 -1.7(3) . . . . ?
C14 N5 C13 C12 -0.8(4) . . . . ?
C22 C23 C24 C25 175.7(2) . . . . ?
C22 C23 C28 N8 2.5(4) . . . . ?
C22 C23 C28 C27 -173.3(2) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C16 C17 C18 C21 -179.0(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C13 N5 C14 N6 -178.7(2) . . . . ?
C13 N5 C14 N4 1.6(3) . . . . ?
C13 C12 C11 N4 2.5(4) . . . . ?
C13 C12 C11 N3 -176.8(2) . . . . ?
C11 N4 C14 N6 -180.0(2) . . . . ?
C11 N4 C14 N5 -0.3(3) . . . . ?
C11 N3 C7 C8 106.7(3) . . . . ?
C11 N3 C7 C6 -75.1(3) . . . . ?
C11 C12 C13 N5 -1.1(4) . . . . ?
C29 N8 C28 C23 159.7(3) . . . . ?
C29 N8 C28 C27 -24.7(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C7 N3 C11 N4 -179.2(2) . . . . ?
C7 N3 C11 C12 0.1(4) . . . . ?
C7 C8 C9 C4 0.3(5) . . . . ?
C20 C15 C16 C17 -2.1(4) . . . . ?
C20 C19 C18 C21 178.5(2) . . . . ?
C20 C19 C18 C17 -1.4(4) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C33 C32 C31 C30 -0.6(4) . . . . ?
C32 C33 C34 C29 1.1(4) . . . . ?
C32 C33 C35 F3 177.1(3) . . . . ?
C32 C33 C35 F1 -55.6(4) . . . . ?
C32 C33 C35 F2 60.6(3) . . . . ?
C27 C26 C25 C24 2.6(4) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C4 C5 N2 N1 -0.2(3) . . . . ?
C4 C3 N1 C1 178.9(3) . . . . ?
C4 C3 N1 N2 0.7(3) . . . . ?
C8 C7 C6 C5 -2.0(4) . . . . ?
C5 C4 C9 C8 -1.0(4) . . . . ?
C5 C4 C3 C2 178.0(3) . . . . ?
C5 C4 C3 N1 -0.7(3) . . . . ?
C34 C29 C30 C31 0.2(4) . . . . ?
C34 C33 C32 C31 -0.3(4) . . . . ?
C34 C33 C35 F3 -1.0(4) . . . . ?
C34 C33 C35 F1 126.3(3) . . . . ?
C34 C33 C35 F2 -117.5(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C6 C5 N2 N1 178.3(3) . . . . ?
C10 N3 C11 N4 -1.3(4) . . . . ?
C10 N3 C11 C12 178.0(2) . . . . ?
C10 N3 C7 C8 -71.3(3) . . . . ?
C10 N3 C7 C6 106.9(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C9 C4 C5 N2 178.8(3) . . . . ?
C9 C4 C3 C2 0.2(6) . . . . ?
C9 C4 C3 N1 -178.5(3) . . . . ?
C3 C4 C5 C6 -178.0(2) . . . . ?
C3 C4 C5 N2 0.6(3) . . . . ?
C3 C4 C9 C8 176.6(3) . . . . ?
C3 N1 N2 C5 -0.3(3) . . . . ?
C35 C33 C32 C31 -178.3(2) . . . . ?
C35 C33 C34 C29 179.1(2) . . . . ?
N7 S1 C17 C16 3.5(2) . . . . ?
N7 S1 C17 C18 -175.8(2) . . . . ?
C2 C3 N1 C1 0.1(5) . . . . ?
C2 C3 N1 N2 -178.2(3) . . . . ?
C1 N1 N2 C5 -178.7(3) . . . . ?
N2 C5 C6 C7 -177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Pazopanib_Niflumicacid
_database_code_depnum_ccdc_archive 'CCDC 2238206'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;Department of Chemistry, University of Lucknow, Lucknow, Uttar Pradesh
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C13 H8 F3 N2 O2'
_chemical_formula_sum            'C34 H32 F3 N9 O4 S'
_chemical_formula_weight         719.75
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.3626(3)
_cell_length_b                   18.0718(8)
_cell_length_c                   19.7247(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.6830(10)
_cell_angle_gamma                90
_cell_volume                     3326.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.568
_cell_measurement_theta_min      2.254
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.951
_exptl_transmission_factor_min   0.922
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0329
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132093
_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         29.568
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7473
_reflns_number_total             9300
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.048
_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)+(0.0484P)²+3.9895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
1.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C24(H24), C33(H33), C6(H6), C31(H31), C12(H12), C20(H20),
 C30(H30), C25(H25), C8(H8), C29(H29), C9(H9), C19(H19), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.37869(4) 0.25619(2) 0.16545(2) 0.01121(9) Uani 1 1 d . . . . .
C2 C 1.2905(2) 0.63907(12) 0.66631(9) 0.0222(4) Uani 1 1 d . . . . .
H2A H 1.225092 0.597454 0.671326 0.033 Uiso 1 1 calc R U . . .
H2B H 1.375590 0.633152 0.698226 0.033 Uiso 1 1 calc R U . . .
H2C H 1.241986 0.685468 0.676012 0.033 Uiso 1 1 calc R U . . .
F3 F -0.13023(13) 0.71390(8) 0.08780(6) 0.0268(3) Uani 1 1 d . . . . .
O3 O 0.64188(13) 0.41266(7) 0.12045(7) 0.0163(3) Uani 1 1 d . . . . .
O1 O 1.41206(13) 0.30231(8) 0.22383(6) 0.0172(3) Uani 1 1 d . . . . .
F1 F -0.22267(13) 0.67267(9) 0.17516(7) 0.0380(4) Uani 1 1 d . . . . .
O2 O 1.37282(14) 0.17721(7) 0.17443(7) 0.0179(3) Uani 1 1 d . . . . .
O4 O 0.59168(13) 0.51550(8) 0.17602(7) 0.0191(3) Uani 1 1 d . . . . .
F2 F -0.15296(16) 0.78534(8) 0.17253(8) 0.0449(4) Uani 1 1 d . . . . .
N5 N 0.85668(15) 0.51241(8) 0.23575(8) 0.0127(3) Uani 1 1 d . . . . .
N4 N 1.09039(15) 0.46303(8) 0.25322(7) 0.0117(3) Uani 1 1 d . . . . .
N6 N 0.92886(15) 0.42421(8) 0.16327(7) 0.0127(3) Uani 1 1 d . . . . .
N1 N 1.42392(16) 0.69158(8) 0.57268(7) 0.0137(3) Uani 1 1 d . . . . .
N3 N 1.24107(15) 0.50013(8) 0.34442(7) 0.0134(3) Uani 1 1 d . . . . .
N8 N 0.32855(16) 0.56816(9) 0.15474(8) 0.0158(3) Uani 1 1 d . . . . .
N2 N 1.44942(16) 0.68372(9) 0.50634(7) 0.0149(3) Uani 1 1 d . . . . .
N9 N 0.19153(16) 0.52859(9) 0.05665(8) 0.0181(3) Uani 1 1 d . . . . .
C5 C 1.37054(18) 0.62410(10) 0.48575(8) 0.0127(3) Uani 1 1 d . . . . .
C16 C 1.14584(17) 0.34522(9) 0.15765(8) 0.0115(3) Uani 1 1 d . . . . .
H16 H 1.198653 0.372098 0.192697 0.014 Uiso 1 1 calc R U . . .
C15 C 1.00722(17) 0.36690(9) 0.13505(8) 0.0114(3) Uani 1 1 d . . . . .
C11 C 1.11302(17) 0.50615(9) 0.30867(8) 0.0117(3) Uani 1 1 d . . . . .
C4 C 1.29573(18) 0.59502(10) 0.53948(8) 0.0125(3) Uani 1 1 d . . . . .
C3 C 1.33439(18) 0.64078(10) 0.59542(9) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.31142(18) 0.52317(10) 0.09843(9) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.96302(17) 0.46653(9) 0.21830(8) 0.0111(3) Uani 1 1 d . . . . .
C28 C 0.23820(18) 0.61966(10) 0.18186(9) 0.0137(3) Uani 1 1 d . . . . .
C13 C 0.88037(18) 0.55810(9) 0.29016(9) 0.0128(3) Uani 1 1 d . . . . .
H13 H 0.807213 0.591263 0.301426 0.015 Uiso 1 1 calc R U . . .
C23 C 0.42388(17) 0.47293(9) 0.08653(9) 0.0122(3) Uani 1 1 d . . . . .
C7 C 1.26428(18) 0.53394(10) 0.41027(8) 0.0124(3) Uani 1 1 d . . . . .
C22 C 0.56129(18) 0.46643(10) 0.13102(9) 0.0134(3) Uani 1 1 d . . . . .
C17 C 1.20630(17) 0.28369(9) 0.12834(8) 0.0111(3) Uani 1 1 d . . . . .
C24 C 0.40705(18) 0.42984(10) 0.02838(9) 0.0150(3) Uani 1 1 d . . . . .
H24 H 0.480383 0.396175 0.018382 0.018 Uiso 1 1 calc R U . . .
C33 C 0.10319(18) 0.64111(10) 0.15256(9) 0.0145(3) Uani 1 1 d . . . . .
H33 H 0.064701 0.620057 0.110867 0.017 Uiso 1 1 calc R U . . .
C32 C 0.02664(18) 0.69410(10) 0.18608(9) 0.0148(3) Uani 1 1 d . . . . .
C6 C 1.35591(18) 0.59273(10) 0.41973(9) 0.0138(3) Uani 1 1 d . . . . .
H6 H 1.407123 0.611557 0.383831 0.017 Uiso 1 1 calc R U . . .
C31 C 0.07871(19) 0.72558(10) 0.24761(9) 0.0168(3) Uani 1 1 d . . . . .
H31 H 0.023345 0.760683 0.269947 0.020 Uiso 1 1 calc R U . . .
C12 C 1.00710(18) 0.55695(10) 0.32858(9) 0.0136(3) Uani 1 1 d . . . . .
H12 H 1.024747 0.588414 0.366930 0.016 Uiso 1 1 calc R U . . .
C18 C 1.13459(18) 0.24297(10) 0.07535(9) 0.0136(3) Uani 1 1 d . . . . .
C20 C 0.93382(18) 0.32790(10) 0.08153(9) 0.0151(3) Uani 1 1 d . . . . .
H20 H 0.840152 0.342844 0.064915 0.018 Uiso 1 1 calc R U . . .
C30 C 0.21362(19) 0.70444(10) 0.27561(9) 0.0167(3) Uani 1 1 d . . . . .
H30 H 0.251749 0.725672 0.317291 0.020 Uiso 1 1 calc R U . . .
C25 C 0.28375(19) 0.43551(11) -0.01539(9) 0.0175(3) Uani 1 1 d . . . . .
H25 H 0.270957 0.406138 -0.055366 0.021 Uiso 1 1 calc R U . . .
C8 C 1.18955(19) 0.50384(10) 0.46390(9) 0.0167(3) Uani 1 1 d . . . . .
H8 H 1.128047 0.462554 0.455020 0.020 Uiso 1 1 calc R U . . .
C29 C 0.29247(18) 0.65270(10) 0.24309(9) 0.0146(3) Uani 1 1 d . . . . .
H29 H 0.385037 0.639223 0.262470 0.018 Uiso 1 1 calc R U . . .
C9 C 1.2047(2) 0.53331(10) 0.52814(9) 0.0173(3) Uani 1 1 d . . . . .
H9 H 1.155291 0.512786 0.563923 0.021 Uiso 1 1 calc R U . . .
C21 C 1.1949(2) 0.17649(10) 0.04174(10) 0.0181(4) Uani 1 1 d . . . . .
H21A H 1.291160 0.165952 0.062857 0.027 Uiso 1 1 calc R U . . .
H21B H 1.132701 0.133678 0.047295 0.027 Uiso 1 1 calc R U . . .
H21C H 1.200193 0.186543 -0.006810 0.027 Uiso 1 1 calc R U . . .
C19 C 0.99738(19) 0.26775(10) 0.05288(9) 0.0162(3) Uani 1 1 d . . . . .
H19 H 0.945858 0.242270 0.016525 0.019 Uiso 1 1 calc R U . . .
C34 C -0.1175(2) 0.71698(11) 0.15576(10) 0.0187(4) Uani 1 1 d . . . . .
C10 C 1.35350(19) 0.45195(11) 0.32103(10) 0.0193(4) Uani 1 1 d . . . . .
H10A H 1.438686 0.454584 0.353291 0.029 Uiso 1 1 calc R U . . .
H10B H 1.318631 0.400829 0.318121 0.029 Uiso 1 1 calc R U . . .
H10C H 1.378178 0.468306 0.276078 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1805(2) 0.48523(11) 0.00114(10) 0.0195(4) Uani 1 1 d . . . . .
H26 H 0.095906 0.489090 -0.028706 0.023 Uiso 1 1 calc R U . . .
C1 C 1.4899(2) 0.75387(11) 0.61013(10) 0.0204(4) Uani 1 1 d . . . . .
H1A H 1.550154 0.781506 0.580586 0.031 Uiso 1 1 calc R U . . .
H1B H 1.415032 0.786492 0.625104 0.031 Uiso 1 1 calc R U . . .
H1C H 1.549060 0.735550 0.649894 0.031 Uiso 1 1 calc R U . . .
N7 N 1.49774(16) 0.27271(9) 0.11385(8) 0.0137(3) Uani 1 1 d . . . . .
H4 H 0.833(3) 0.4243(16) 0.1462(14) 0.038(7) Uiso 1 1 d . . . . .
H7 H 0.416(3) 0.5618(14) 0.1780(13) 0.025(6) Uiso 1 1 d . . . . .
H5A H 1.494(3) 0.2488(15) 0.0756(14) 0.029(7) Uiso 1 1 d . . . . .
H5B H 1.535(3) 0.3182(15) 0.1161(13) 0.029(7) Uiso 1 1 d . . . . .
H3 H 0.768(3) 0.5111(16) 0.2123(14) 0.038(8) 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 O1 1.4350(13) . ?
S1 O2 1.4399(13) . ?
S1 C17 1.7875(17) . ?
S1 N7 1.5977(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.489(2) . ?
F3 C34 1.337(2) . ?
O3 C22 1.258(2) . ?
F1 C34 1.348(2) . ?
O4 C22 1.270(2) . ?
F2 C34 1.328(2) . ?
N5 C14 1.361(2) . ?
N5 C13 1.358(2) . ?
N5 H3 0.92(3) . ?
N4 C11 1.346(2) . ?
N4 C14 1.329(2) . ?
N6 C15 1.410(2) . ?
N6 C14 1.345(2) . ?
N6 H4 0.93(3) . ?
N1 N2 1.357(2) . ?
N1 C3 1.345(2) . ?
N1 C1 1.456(2) . ?
N3 C11 1.345(2) . ?
N3 C7 1.436(2) . ?
N3 C10 1.469(2) . ?
N8 C27 1.375(2) . ?
N8 C28 1.393(2) . ?
N8 H7 0.91(3) . ?
N2 C5 1.350(2) . ?
N9 C27 1.341(2) . ?
N9 C26 1.344(2) . ?
C5 C4 1.418(2) . ?
C5 C6 1.417(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(2) . ?
C16 C17 1.394(2) . ?
C15 C20 1.402(2) . ?
C11 C12 1.430(2) . ?
C4 C3 1.403(2) . ?
C4 C9 1.411(2) . ?
C27 C23 1.424(2) . ?
C28 C33 1.401(2) . ?
C28 C29 1.405(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.355(2) . ?
C23 C22 1.501(2) . ?
C23 C24 1.385(2) . ?
C7 C6 1.369(2) . ?
C7 C8 1.423(2) . ?
C17 C18 1.404(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(2) . ?
C32 C31 1.392(2) . ?
C32 C34 1.490(2) . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.390(3) . ?
C12 H12 0.9500 . ?
C18 C21 1.504(2) . ?
C18 C19 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C29 H29 0.9500 . ?
C9 H9 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N7 H5A 0.87(3) . ?
N7 H5B 0.89(3) . ?

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
O1 S1 O2 119.01(8) . . ?
O1 S1 C17 107.29(8) . . ?
O1 S1 N7 106.57(8) . . ?
O2 S1 C17 106.48(8) . . ?
O2 S1 N7 107.41(8) . . ?
N7 S1 C17 109.92(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C14 N5 H3 120.5(18) . . ?
C13 N5 C14 119.64(15) . . ?
C13 N5 H3 119.8(18) . . ?
C14 N4 C11 117.96(14) . . ?
C15 N6 H4 112.0(17) . . ?
C14 N6 C15 129.74(14) . . ?
C14 N6 H4 116.7(17) . . ?
N2 N1 C1 117.99(15) . . ?
C3 N1 N2 114.45(14) . . ?
C3 N1 C1 127.52(15) . . ?
C11 N3 C7 120.17(14) . . ?
C11 N3 C10 120.95(14) . . ?
C7 N3 C10 118.48(14) . . ?
C27 N8 C28 132.10(15) . . ?
C27 N8 H7 111.9(16) . . ?
C28 N8 H7 116.0(16) . . ?
C5 N2 N1 103.81(14) . . ?
C27 N9 C26 117.58(16) . . ?
N2 C5 C4 111.25(15) . . ?
N2 C5 C6 127.25(16) . . ?
C6 C5 C4 121.48(16) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.38(15) . . ?
C17 C16 H16 120.3 . . ?
C16 C15 N6 125.55(15) . . ?
C16 C15 C20 119.07(15) . . ?
C20 C15 N6 115.33(14) . . ?
N4 C11 C12 121.89(15) . . ?
N3 C11 N4 116.99(15) . . ?
N3 C11 C12 121.11(15) . . ?
C3 C4 C5 104.95(15) . . ?
C3 C4 C9 134.81(16) . . ?
C9 C4 C5 120.23(16) . . ?
N1 C3 C2 123.68(16) . . ?
N1 C3 C4 105.54(15) . . ?
C4 C3 C2 130.77(17) . . ?
N8 C27 C23 118.10(15) . . ?
N9 C27 N8 119.32(16) . . ?
N9 C27 C23 122.58(16) . . ?
N4 C14 N5 122.80(15) . . ?
N4 C14 N6 122.38(15) . . ?
N6 C14 N5 114.82(14) . . ?
N8 C28 C33 125.59(16) . . ?
N8 C28 C29 115.19(15) . . ?
C33 C28 C29 119.21(16) . . ?
N5 C13 H13 119.6 . . ?
C12 C13 N5 120.78(15) . . ?
C12 C13 H13 119.6 . . ?
C27 C23 C22 124.28(15) . . ?
C24 C23 C27 117.34(15) . . ?
C24 C23 C22 118.31(15) . . ?
C6 C7 N3 120.03(15) . . ?
C6 C7 C8 122.42(16) . . ?
C8 C7 N3 117.55(15) . . ?
O3 C22 O4 123.48(16) . . ?
O3 C22 C23 117.42(15) . . ?
O4 C22 C23 119.09(15) . . ?
C16 C17 S1 115.81(12) . . ?
C16 C17 C18 122.77(15) . . ?
C18 C17 S1 121.34(13) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.43(16) . . ?
C25 C24 H24 119.8 . . ?
C28 C33 H33 120.8 . . ?
C32 C33 C28 118.41(16) . . ?
C32 C33 H33 120.8 . . ?
C33 C32 C34 118.96(16) . . ?
C31 C32 C33 122.48(16) . . ?
C31 C32 C34 118.55(16) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.64(15) . . ?
C7 C6 H6 121.7 . . ?
C32 C31 H31 120.8 . . ?
C30 C31 C32 118.44(16) . . ?
C30 C31 H31 120.8 . . ?
C11 C12 H12 121.6 . . ?
C13 C12 C11 116.85(15) . . ?
C13 C12 H12 121.6 . . ?
C17 C18 C21 124.95(15) . . ?
C19 C18 C17 116.06(16) . . ?
C19 C18 C21 118.99(15) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.16(16) . . ?
C19 C20 H20 119.9 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.27(17) . . ?
C29 C30 H30 119.9 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.71(17) . . ?
C26 C25 H25 121.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.24(16) . . ?
C9 C8 H8 119.4 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.17(16) . . ?
C30 C29 H29 119.4 . . ?
C4 C9 H9 121.0 . . ?
C8 C9 C4 117.97(16) . . ?
C8 C9 H9 121.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.52(16) . . ?
C20 C19 H19 118.7 . . ?
F3 C34 F1 104.63(16) . . ?
F3 C34 C32 113.22(15) . . ?
F1 C34 C32 112.32(16) . . ?
F2 C34 F3 106.55(16) . . ?
F2 C34 F1 106.19(17) . . ?
F2 C34 C32 113.25(16) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N9 C26 C25 124.35(17) . . ?
N9 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 N7 H5A 118.9(18) . . ?
S1 N7 H5B 115.4(17) . . ?
H5A N7 H5B 119(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
S1 C17 C18 C21 -3.7(2) . . . . ?
S1 C17 C18 C19 176.82(13) . . . . ?
O1 S1 C17 C16 5.12(15) . . . . ?
O1 S1 C17 C18 -171.71(14) . . . . ?
O2 S1 C17 C16 133.57(13) . . . . ?
O2 S1 C17 C18 -43.26(16) . . . . ?
N5 C13 C12 C11 0.4(3) . . . . ?
N4 C11 C12 C13 2.1(3) . . . . ?
N6 C15 C20 C19 -176.09(16) . . . . ?
N1 N2 C5 C4 0.11(19) . . . . ?
N1 N2 C5 C6 178.46(17) . . . . ?
N3 C11 C12 C13 -178.78(16) . . . . ?
N3 C7 C6 C5 178.59(15) . . . . ?
N3 C7 C8 C9 -179.38(17) . . . . ?
N8 C27 C23 C22 -0.8(3) . . . . ?
N8 C27 C23 C24 -177.85(16) . . . . ?
N8 C28 C33 C32 -179.41(17) . . . . ?
N8 C28 C29 C30 -179.66(17) . . . . ?
N2 N1 C3 C2 -179.56(17) . . . . ?
N2 N1 C3 C4 -0.3(2) . . . . ?
N2 C5 C4 C3 -0.3(2) . . . . ?
N2 C5 C4 C9 178.76(16) . . . . ?
N2 C5 C6 C7 -177.12(17) . . . . ?
N9 C27 C23 C22 178.41(17) . . . . ?
N9 C27 C23 C24 1.4(3) . . . . ?
C5 C4 C3 C2 179.51(19) . . . . ?
C5 C4 C3 N1 0.35(19) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
C16 C17 C18 C21 179.72(17) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C15 N6 C14 N5 -173.82(16) . . . . ?
C15 N6 C14 N4 5.5(3) . . . . ?
C15 C16 C17 S1 -175.25(13) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C15 C20 C19 C18 0.3(3) . . . . ?
C11 N4 C14 N5 1.0(2) . . . . ?
C11 N4 C14 N6 -178.20(16) . . . . ?
C11 N3 C7 C6 -111.90(19) . . . . ?
C11 N3 C7 C8 68.3(2) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C3 N1 N2 C5 0.1(2) . . . . ?
C3 C4 C9 C8 177.58(19) . . . . ?
C27 N8 C28 C33 -4.4(3) . . . . ?
C27 N8 C28 C29 177.02(18) . . . . ?
C27 N9 C26 C25 0.3(3) . . . . ?
C27 C23 C22 O3 169.77(16) . . . . ?
C27 C23 C22 O4 -11.6(3) . . . . ?
C27 C23 C24 C25 -0.9(3) . . . . ?
C14 N5 C13 C12 -2.1(3) . . . . ?
C14 N4 C11 N3 178.06(15) . . . . ?
C14 N4 C11 C12 -2.8(2) . . . . ?
C14 N6 C15 C16 -4.4(3) . . . . ?
C14 N6 C15 C20 173.03(17) . . . . ?
C28 N8 C27 N9 4.0(3) . . . . ?
C28 N8 C27 C23 -176.68(18) . . . . ?
C28 C33 C32 C31 -0.7(3) . . . . ?
C28 C33 C32 C34 -179.54(17) . . . . ?
C13 N5 C14 N4 1.4(3) . . . . ?
C13 N5 C14 N6 -179.34(15) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C7 N3 C11 N4 -168.85(15) . . . . ?
C7 N3 C11 C12 11.9(2) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C22 C23 C24 C25 -178.08(16) . . . . ?
C17 C16 C15 N6 174.96(16) . . . . ?
C17 C16 C15 C20 -2.4(2) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C24 C23 C22 O3 -13.2(2) . . . . ?
C24 C23 C22 O4 165.43(16) . . . . ?
C24 C25 C26 N9 0.2(3) . . . . ?
C33 C28 C29 C30 1.6(3) . . . . ?
C33 C32 C31 C30 1.6(3) . . . . ?
C33 C32 C34 F3 -31.2(2) . . . . ?
C33 C32 C34 F1 87.0(2) . . . . ?
C33 C32 C34 F2 -152.66(18) . . . . ?
C32 C31 C30 C29 -0.8(3) . . . . ?
C6 C5 C4 C3 -178.76(16) . . . . ?
C6 C5 C4 C9 0.3(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C31 C32 C34 F3 149.95(17) . . . . ?
C31 C32 C34 F1 -91.8(2) . . . . ?
C31 C32 C34 F2 28.5(3) . . . . ?
C31 C30 C29 C28 -0.8(3) . . . . ?
C8 C7 C6 C5 -1.7(3) . . . . ?
C29 C28 C33 C32 -0.8(3) . . . . ?
C9 C4 C3 C2 0.7(4) . . . . ?
C9 C4 C3 N1 -178.5(2) . . . . ?
C21 C18 C19 C20 179.33(17) . . . . ?
C34 C32 C31 C30 -179.65(17) . . . . ?
C10 N3 C11 N4 3.8(2) . . . . ?
C10 N3 C11 C12 -175.43(16) . . . . ?
C10 N3 C7 C6 75.3(2) . . . . ?
C10 N3 C7 C8 -104.47(19) . . . . ?
C26 N9 C27 N8 178.14(17) . . . . ?
C26 N9 C27 C23 -1.1(3) . . . . ?
C1 N1 N2 C5 -177.65(15) . . . . ?
C1 N1 C3 C2 -2.0(3) . . . . ?
C1 N1 C3 C4 177.22(17) . . . . ?
N7 S1 C17 C16 -110.38(14) . . . . ?
N7 S1 C17 C18 72.80(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_paz_ffa_b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2238205'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;Department of Chemistry, University of Lucknow, Lucknow, Uttar Pradesh
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C14 H9 F3 N O2, C2 H3 N'
_chemical_formula_sum            'C37 H36 F3 N9 O4 S'
_chemical_formula_weight         759.81
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.125(11)
_cell_length_b                   18.32(2)
_cell_length_c                   20.77(2)
_cell_angle_alpha                68.40(4)
_cell_angle_beta                 89.70(4)
_cell_angle_gamma                81.04(4)
_cell_volume                     3533(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.8748.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ROD
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            137425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13131
_reflns_number_total             14400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.163
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         14400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      1.568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3240
_refine_ls_wR_factor_ref         0.3363
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9146(12)
 0.0854(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N15(H15), C49(H49), C57(H57), C43(H43), C56(H56), C46(H46), C45(H45), N5(H5),
 N6(H6), C20(H20), C6(H6A), C13(H13), C12(H12), C19(H19), C8(H8), C9(H9),
 N8(H8A), C24(H24), C25(H25), C27(H27), C26(H26), C34(H34), C30(H30), C32(H32),
 C31(H31), N17(H17), C61(H61), C63(H63), C62(H62), C71(H71), C64(H64), C67(H67),
  C68(H68), C69(H69), C36(H36)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C38(H38A,H38B,H38C), C58(H58A,H58B,H58C), C39(H39A,H39B,
 H39C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
S2 S 0.52512(10) 0.21317(6) 0.12774(5) 0.0096(3) Uani 1 1 d . . . . .
O5 O 0.5881(3) 0.24455(18) 0.06330(15) 0.0149(6) Uani 1 1 d . . . . .
O6 O 0.5051(3) 0.13179(17) 0.15219(17) 0.0162(7) Uani 1 1 d . . . . .
N15 N 0.2462(4) 0.4835(2) 0.00325(17) 0.0107(7) Uani 1 1 d . . . . .
H15 H 0.297691 0.484436 -0.030025 0.013 Uiso 1 1 calc R U . . .
N13 N 0.0832(4) 0.5595(2) 0.04348(17) 0.0091(7) Uani 1 1 d . . . . .
N14 N 0.2074(4) 0.6191(2) -0.05329(17) 0.0094(7) Uani 1 1 d . . . . .
N16 N 0.6152(4) 0.2232(2) 0.18710(19) 0.0114(7) Uani 1 1 d . . . . .
H16A H 0.623(6) 0.280(3) 0.178(3) 0.014 Uiso 1 1 d . U . . .
H16B H 0.603(6) 0.196(3) 0.226(3) 0.014 Uiso 1 1 d . U . . .
N10 N -0.2420(4) 0.92087(19) 0.14518(17) 0.0110(7) Uani 1 1 d . . . . .
N12 N -0.0736(4) 0.6350(2) 0.08338(17) 0.0112(7) Uani 1 1 d . . . . .
N11 N -0.1305(4) 0.8648(2) 0.15554(17) 0.0104(7) Uani 1 1 d . . . . .
C52 C 0.2441(4) 0.4075(2) 0.05610(19) 0.0088(8) Uani 1 1 d . . . . .
C42 C -0.1655(4) 0.8173(2) 0.1235(2) 0.0102(8) Uani 1 1 d . . . . .
C51 C 0.1769(4) 0.5538(2) -0.00053(19) 0.0081(8) Uani 1 1 d . . . . .
C50 C 0.1454(4) 0.6933(2) -0.0588(2) 0.0103(8) Uani 1 1 d . . . . .
C48 C 0.0210(4) 0.6318(2) 0.0388(2) 0.0086(8) Uani 1 1 d . . . . .
C49 C 0.0541(4) 0.7029(2) -0.0134(2) 0.0097(8) Uani 1 1 d . . . . .
H49 H 0.014541 0.753245 -0.015813 0.012 Uiso 1 1 calc R U . . .
C44 C -0.1450(4) 0.7093(2) 0.0851(2) 0.0109(8) Uani 1 1 d . . . . .
C57 C 0.1354(4) 0.3865(2) 0.0970(2) 0.0113(8) Uani 1 1 d . . . . .
H57 H 0.055709 0.422234 0.089333 0.014 Uiso 1 1 calc R U . . .
C54 C 0.3689(4) 0.2766(2) 0.1183(2) 0.0092(8) Uani 1 1 d . . . . .
C43 C -0.0861(4) 0.7479(2) 0.11914(19) 0.0091(8) Uani 1 1 d . . . . .
H43 H 0.001143 0.730045 0.138460 0.011 Uiso 1 1 calc R U . . .
C55 C 0.2646(4) 0.2552(2) 0.1633(2) 0.0100(8) Uani 1 1 d . . . . .
C56 C 0.1486(4) 0.3114(2) 0.1494(2) 0.0107(8) Uani 1 1 d . . . . .
H56 H 0.076042 0.298107 0.176432 0.013 Uiso 1 1 calc R U . . .
C40 C -0.3452(5) 0.9112(2) 0.1108(2) 0.0116(8) Uani 1 1 d . . . . .
C41 C -0.2986(5) 0.8436(2) 0.0947(2) 0.0111(8) Uani 1 1 d . . . . .
C46 C -0.3568(4) 0.8011(2) 0.0601(2) 0.0124(8) Uani 1 1 d . . . . .
H46 H -0.444214 0.817722 0.040977 0.015 Uiso 1 1 calc R U . . .
C47 C -0.1158(5) 0.5622(2) 0.1320(2) 0.0137(9) Uani 1 1 d . . . . .
H47A H -0.065778 0.516645 0.125514 0.020 Uiso 1 1 calc R U . . .
H47B H -0.209634 0.564134 0.123352 0.020 Uiso 1 1 calc R U . . .
H47C H -0.099741 0.558346 0.178699 0.020 Uiso 1 1 calc R U . . .
C45 C -0.2793(5) 0.7346(2) 0.0559(2) 0.0141(9) Uani 1 1 d . . . . .
H45 H -0.314880 0.705617 0.033797 0.017 Uiso 1 1 calc R U . . .
C38 C -0.2390(5) 0.9827(2) 0.1737(2) 0.0177(9) Uani 1 1 d . . . . .
H38A H -0.233946 0.959108 0.223417 0.027 Uiso 1 1 calc R U . . .
H38B H -0.318892 1.021615 0.157986 0.027 Uiso 1 1 calc R U . . .
H38C H -0.162110 1.007892 0.158338 0.027 Uiso 1 1 calc R U . . .
C58 C 0.2754(5) 0.1799(2) 0.2278(2) 0.0144(8) Uani 1 1 d . . . . .
H58A H 0.307999 0.134556 0.216067 0.022 Uiso 1 1 calc R U . . .
H58B H 0.188809 0.174976 0.246368 0.022 Uiso 1 1 calc R U . . .
H58C H 0.336369 0.182581 0.261835 0.022 Uiso 1 1 calc R U . . .
C39 C -0.4814(5) 0.9607(2) 0.0994(2) 0.0151(9) Uani 1 1 d . . . . .
H39A H -0.523221 0.949167 0.142876 0.023 Uiso 1 1 calc R U . . .
H39B H -0.534987 0.948714 0.067800 0.023 Uiso 1 1 calc R U . . .
H39C H -0.473454 1.016094 0.080335 0.023 Uiso 1 1 calc R U . . .
S1 S 0.86225(10) 0.78472(5) 0.37613(5) 0.0098(3) Uani 1 1 d . . . . .
O2 O 0.9477(3) 0.75322(18) 0.43855(15) 0.0150(6) Uani 1 1 d . . . . .
O1 O 0.7924(3) 0.86515(17) 0.35474(17) 0.0169(7) Uani 1 1 d . . . . .
N5 N 0.7799(4) 0.3747(2) 0.55809(18) 0.0111(7) Uani 1 1 d . . . . .
H5 H 0.831565 0.380095 0.588214 0.013 Uiso 1 1 calc R U . . .
N6 N 0.7464(4) 0.5100(2) 0.50150(17) 0.0110(7) Uani 1 1 d . . . . .
H6 H 0.799918 0.508859 0.534016 0.013 Uiso 1 1 calc R U . . .
N4 N 0.6295(4) 0.4348(2) 0.46004(17) 0.0099(7) Uani 1 1 d . . . . .
N2 N 0.5810(4) 0.1350(2) 0.34033(19) 0.0147(8) Uani 1 1 d . . . . .
N7 N 0.9555(4) 0.7797(2) 0.31353(19) 0.0113(7) Uani 1 1 d . . . . .
H7A H 0.924(6) 0.810(3) 0.278(3) 0.014 Uiso 1 1 d . U . . .
H7B H 0.993(6) 0.722(3) 0.319(3) 0.014 Uiso 1 1 d . U . . .
N3 N 0.5186(4) 0.3592(2) 0.41869(18) 0.0141(8) Uani 1 1 d . . . . .
N1 N 0.5151(4) 0.0715(2) 0.36131(19) 0.0154(8) Uani 1 1 d . . . . .
C15 C 0.6999(4) 0.5856(2) 0.4496(2) 0.0095(8) Uani 1 1 d . . . . .
C14 C 0.7155(4) 0.4399(2) 0.5051(2) 0.0097(8) Uani 1 1 d . . . . .
C20 C 0.5789(4) 0.6059(2) 0.4114(2) 0.0106(8) Uani 1 1 d . . . . .
H20 H 0.521344 0.568913 0.419555 0.013 Uiso 1 1 calc R U . . .
C5 C 0.5270(4) 0.1786(2) 0.3775(2) 0.0107(8) Uani 1 1 d . . . . .
C6 C 0.5605(4) 0.2516(2) 0.3766(2) 0.0111(8) Uani 1 1 d . . . . .
H6A H 0.625951 0.275571 0.348840 0.013 Uiso 1 1 calc R U . . .
C11 C 0.6088(4) 0.3621(2) 0.4648(2) 0.0107(8) Uani 1 1 d . . . . .
C7 C 0.4920(5) 0.2844(2) 0.4185(2) 0.0121(8) Uani 1 1 d . . . . .
C13 C 0.7612(4) 0.3012(2) 0.5626(2) 0.0127(8) Uani 1 1 d . . . . .
H13 H 0.805222 0.256640 0.598614 0.015 Uiso 1 1 calc R U . . .
C12 C 0.6798(5) 0.2911(3) 0.5158(2) 0.0134(8) Uani 1 1 d . . . . .
H12 H 0.670861 0.240912 0.516961 0.016 Uiso 1 1 calc R U . . .
C17 C 0.7453(4) 0.7189(2) 0.38765(19) 0.0093(8) Uani 1 1 d . . . . .
C19 C 0.5436(4) 0.6816(2) 0.3611(2) 0.0117(8) Uani 1 1 d . . . . .
H19 H 0.462045 0.694089 0.335910 0.014 Uiso 1 1 calc R U . . .
C10 C 0.4308(5) 0.4312(3) 0.3727(2) 0.0175(9) Uani 1 1 d . . . . .
H10A H 0.339601 0.428134 0.384702 0.026 Uiso 1 1 calc R U . . .
H10B H 0.439168 0.435351 0.325438 0.026 Uiso 1 1 calc R U . . .
H10C H 0.456218 0.477229 0.377781 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6256(4) 0.7400(2) 0.3467(2) 0.0113(8) Uani 1 1 d . . . . .
C21 C 0.5850(5) 0.8174(2) 0.2865(2) 0.0181(9) Uani 1 1 d . . . . .
H21A H 0.569953 0.860307 0.303040 0.027 Uiso 1 1 calc R U . . .
H21B H 0.504091 0.815635 0.263539 0.027 Uiso 1 1 calc R U . . .
H21C H 0.654862 0.825574 0.254415 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5492(6) 0.0105(3) 0.3315(3) 0.0247(11) Uani 1 1 d . . . . .
H1A H 0.593093 0.032058 0.289186 0.037 Uiso 1 1 calc R U . . .
H1B H 0.468949 -0.006522 0.322030 0.037 Uiso 1 1 calc R U . . .
H1C H 0.607988 -0.034208 0.363781 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4280(5) 0.1428(3) 0.4203(2) 0.0158(9) Uani 1 1 d . . . . .
C3 C 0.4229(5) 0.0721(3) 0.4091(2) 0.0160(9) Uani 1 1 d . . . . .
C8 C 0.3902(6) 0.2502(3) 0.4611(3) 0.0248(11) Uani 1 1 d . . . . .
H8 H 0.345606 0.275914 0.488057 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3571(6) 0.1796(3) 0.4628(3) 0.0254(11) Uani 1 1 d . . . . .
H9 H 0.290919 0.156697 0.490647 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3399(6) 0.0084(3) 0.4384(3) 0.0272(11) Uani 1 1 d . . . . .
H2A H 0.288729 0.017576 0.474467 0.041 Uiso 1 1 calc R U . . .
H2B H 0.397256 -0.042425 0.457092 0.041 Uiso 1 1 calc R U . . .
H2C H 0.280326 0.008841 0.402364 0.041 Uiso 1 1 calc R U . . .
F2 F 1.0584(4) 0.11039(19) 0.48965(18) 0.0382(8) Uani 1 1 d . . . . .
F3 F 0.8492(4) 0.1148(2) 0.49539(19) 0.0475(10) Uani 1 1 d . . . . .
F1 F 0.9527(6) 0.05734(18) 0.43346(19) 0.0615(15) Uani 1 1 d . . . . .
O3 O 1.0542(3) 0.61503(17) 0.34696(15) 0.0122(6) Uani 1 1 d . . . . .
O4 O 1.0538(3) 0.48670(17) 0.40939(15) 0.0146(6) Uani 1 1 d . . . . .
N8 N 0.8991(4) 0.40937(19) 0.36202(18) 0.0112(7) Uani 1 1 d . . . . .
H8A H 0.945510 0.404596 0.398334 0.013 Uiso 1 1 calc R U . . .
C24 C 0.8146(4) 0.6280(2) 0.2754(2) 0.0108(8) Uani 1 1 d . . . . .
H24 H 0.849985 0.673404 0.270889 0.013 Uiso 1 1 calc R U . . .
C29 C 0.8966(4) 0.3403(2) 0.3480(2) 0.0093(8) Uani 1 1 d . . . . .
C28 C 0.8324(4) 0.4851(2) 0.32172(19) 0.0082(8) Uani 1 1 d . . . . .
C25 C 0.6952(4) 0.6365(2) 0.2395(2) 0.0124(8) Uani 1 1 d . . . . .
H25 H 0.651043 0.686766 0.211614 0.015 Uiso 1 1 calc R U . . .
C27 C 0.7105(4) 0.4943(2) 0.2859(2) 0.0119(8) Uani 1 1 d . . . . .
H27 H 0.674482 0.449396 0.289357 0.014 Uiso 1 1 calc R U . . .
C26 C 0.6423(4) 0.5691(3) 0.2455(2) 0.0123(8) Uani 1 1 d . . . . .
H26 H 0.560958 0.574041 0.222378 0.015 Uiso 1 1 calc R U . . .
C23 C 0.8844(4) 0.5538(2) 0.31817(19) 0.0084(8) Uani 1 1 d . . . . .
C22 C 1.0062(4) 0.5512(2) 0.3610(2) 0.0102(8) Uani 1 1 d . . . . .
C34 C 0.9262(4) 0.2666(2) 0.4028(2) 0.0117(8) Uani 1 1 d . . . . .
H34 H 0.947128 0.263996 0.447267 0.014 Uiso 1 1 calc R U . . .
C33 C 0.9240(4) 0.1970(2) 0.3903(2) 0.0130(8) Uani 1 1 d . . . . .
C30 C 0.8691(4) 0.3422(3) 0.2808(2) 0.0124(8) Uani 1 1 d . . . . .
H30 H 0.851892 0.390784 0.243656 0.015 Uiso 1 1 calc R U . . .
C32 C 0.8938(5) 0.1988(3) 0.3240(2) 0.0141(8) Uani 1 1 d . . . . .
H32 H 0.891304 0.152023 0.316482 0.017 Uiso 1 1 calc R U . . .
C31 C 0.8676(4) 0.2723(2) 0.2699(2) 0.0126(8) Uani 1 1 d . . . . .
H31 H 0.848709 0.274587 0.225366 0.015 Uiso 1 1 calc R U . . .
C35 C 0.9470(5) 0.1196(3) 0.4510(2) 0.0186(10) Uani 1 1 d . . . . .
F5 F 0.3070(4) 0.9013(2) -0.01154(17) 0.0390(9) Uani 1 1 d . . . . .
F4 F 0.1027(4) 0.8864(2) -0.00923(19) 0.0446(10) Uani 1 1 d . . . . .
F6 F 0.1722(5) 0.95526(17) 0.04273(18) 0.0456(10) Uani 1 1 d . . . . .
O8 O 0.5482(3) 0.52220(17) 0.08598(15) 0.0148(6) Uani 1 1 d . . . . .
O7 O 0.6136(3) 0.39279(17) 0.14621(15) 0.0129(6) Uani 1 1 d . . . . .
N17 N 0.3498(4) 0.6013(2) 0.13352(17) 0.0109(7) Uani 1 1 d . . . . .
H17 H 0.396908 0.604368 0.098325 0.013 Uiso 1 1 calc R U . . .
C61 C 0.3851(4) 0.3820(2) 0.2217(2) 0.0115(8) Uani 1 1 d . . . . .
H61 H 0.443946 0.336217 0.225071 0.014 Uiso 1 1 calc R U . . .
C60 C 0.4137(4) 0.4563(2) 0.1781(2) 0.0091(8) Uani 1 1 d . . . . .
C65 C 0.3260(4) 0.5265(2) 0.1753(2) 0.0105(8) Uani 1 1 d . . . . .
C66 C 0.3040(4) 0.6728(2) 0.1434(2) 0.0104(8) Uani 1 1 d . . . . .
C59 C 0.5332(4) 0.4578(2) 0.1336(2) 0.0096(8) Uani 1 1 d . . . . .
C63 C 0.1846(4) 0.4436(3) 0.2550(2) 0.0137(8) Uani 1 1 d . . . . .
H63 H 0.107207 0.439672 0.279525 0.016 Uiso 1 1 calc R U . . .
C62 C 0.2717(5) 0.3746(2) 0.2602(2) 0.0127(8) Uani 1 1 d . . . . .
H62 H 0.254390 0.324829 0.288754 0.015 Uiso 1 1 calc R U . . .
C71 C 0.2825(4) 0.7435(2) 0.0857(2) 0.0103(8) Uani 1 1 d . . . . .
H71 H 0.299296 0.743017 0.041734 0.012 Uiso 1 1 calc R U . . .
C64 C 0.2117(4) 0.5175(2) 0.2140(2) 0.0127(8) Uani 1 1 d . . . . .
H64 H 0.152516 0.562636 0.212005 0.015 Uiso 1 1 calc R U . . .
C67 C 0.2834(4) 0.6758(3) 0.2097(2) 0.0145(9) Uani 1 1 d . . . . .
H67 H 0.299931 0.629186 0.248894 0.017 Uiso 1 1 calc R U . . .
C68 C 0.2390(5) 0.7476(3) 0.2168(2) 0.0158(9) Uani 1 1 d . . . . .
H68 H 0.226210 0.748552 0.260907 0.019 Uiso 1 1 calc R U . . .
C69 C 0.2129(5) 0.8184(3) 0.1591(2) 0.0152(9) Uani 1 1 d . . . . .
H69 H 0.181191 0.866401 0.164152 0.018 Uiso 1 1 calc R U . . .
C70 C 0.2353(5) 0.8157(2) 0.0940(2) 0.0129(8) Uani 1 1 d . . . . .
C72 C 0.2039(5) 0.8894(3) 0.0299(2) 0.0183(9) Uani 1 1 d . . . . .
N36 N 0.0133(5) 0.8784(3) -0.1710(3) 0.0344(11) Uani 1 1 d . . . . .
C37 C -0.0758(5) 0.8907(3) -0.1405(3) 0.0245(11) Uani 1 1 d . . . . .
C73 C -0.1899(6) 0.9048(4) -0.0994(3) 0.0326(12) Uani 1 1 d . . . . .
H73A H -0.248002 0.953282 -0.126294 0.049 Uiso 1 1 calc R U . . .
H73B H -0.156983 0.909179 -0.057883 0.049 Uiso 1 1 calc R U . . .
H73C H -0.238850 0.861192 -0.087213 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0481(7) -0.0324(4) 0.3262(3) 0.0395(14) Uani 1 1 d . . . . .
H74A H 0.019680 0.024215 0.306767 0.059 Uiso 1 1 calc R U . . .
H74B H 0.066342 -0.049245 0.375261 0.059 Uiso 1 1 calc R U . . .
H74C H -0.021357 -0.058381 0.317566 0.059 Uiso 1 1 calc R U . . .
C75 C 0.1684(8) -0.0532(4) 0.2943(4) 0.0430(16) Uani 1 1 d . . . . .
N76 N 0.2640(9) -0.0662(5) 0.2663(5) 0.082(3) Uani 1 1 d . . . . .
C16 C 0.7826(4) 0.6422(2) 0.43855(19) 0.0086(8) Uani 1 1 d . . . . .
C36 C 0.3591(4) 0.3522(2) 0.0655(2) 0.0090(8) Uani 1 1 d . . . . .
H36 H 0.429719 0.364978 0.036884 0.011 Uiso 1 1 calc R U . . .
H50 H 0.178(5) 0.730(3) -0.099(3) 0.005(11) Uiso 1 1 d . . . . .
H14 H 0.283(5) 0.614(3) -0.087(2) 0.002(10) Uiso 1 1 d . . . . .
H16 H 0.863(5) 0.632(3) 0.468(3) 0.007(11) 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
S2 O5 1.438(3) . ?
S2 O6 1.434(3) . ?
S2 N16 1.618(4) . ?
S2 C54 1.776(4) . ?
N15 H15 0.8600 . ?
N15 C52 1.424(5) . ?
N15 C51 1.343(5) . ?
N13 C51 1.333(5) . ?
N13 C48 1.343(5) . ?
N14 C51 1.368(5) . ?
N14 C50 1.369(5) . ?
N14 H14 1.05(5) . ?
N16 H16A 1.00(5) . ?
N16 H16B 0.80(6) . ?
N10 N11 1.362(5) . ?
N10 C40 1.339(6) . ?
N10 C38 1.462(5) . ?
N12 C48 1.339(5) . ?
N12 C44 1.450(5) . ?
N12 C47 1.471(5) . ?
N11 C42 1.360(5) . ?
C52 C57 1.401(6) . ?
C52 C36 1.382(6) . ?
C42 C43 1.427(5) . ?
C42 C41 1.414(6) . ?
C50 C49 1.355(6) . ?
C50 H50 0.96(5) . ?
C48 C49 1.441(6) . ?
C49 H49 0.9300 . ?
C44 C43 1.365(6) . ?
C44 C45 1.426(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.392(6) . ?
C54 C55 1.411(6) . ?
C54 C36 1.404(6) . ?
C43 H43 0.9300 . ?
C55 C56 1.390(6) . ?
C55 C58 1.518(6) . ?
C56 H56 0.9300 . ?
C40 C41 1.410(6) . ?
C40 C39 1.496(6) . ?
C41 C46 1.425(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.372(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45 H45 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
S1 O2 1.438(3) . ?
S1 O1 1.437(3) . ?
S1 N7 1.624(4) . ?
S1 C17 1.773(5) . ?
N5 H5 0.8600 . ?
N5 C14 1.363(5) . ?
N5 C13 1.359(5) . ?
N6 H6 0.8600 . ?
N6 C15 1.416(5) . ?
N6 C14 1.344(5) . ?
N4 C14 1.321(5) . ?
N4 C11 1.348(5) . ?
N2 N1 1.363(5) . ?
N2 C5 1.358(5) . ?
N7 H7A 0.78(6) . ?
N7 H7B 1.03(5) . ?
N3 C11 1.346(6) . ?
N3 C7 1.439(5) . ?
N3 C10 1.469(6) . ?
N1 C1 1.462(5) . ?
N1 C3 1.361(6) . ?
C15 C20 1.385(6) . ?
C15 C16 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(6) . ?
C5 C6 1.424(6) . ?
C5 C4 1.412(6) . ?
C6 H6A 0.9300 . ?
C6 C7 1.359(6) . ?
C11 C12 1.425(6) . ?
C7 C8 1.421(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.359(6) . ?
C12 H12 0.9300 . ?
C17 C18 1.402(6) . ?
C17 C16 1.407(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.401(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 C21 1.504(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 C3 1.404(6) . ?
C4 C9 1.424(6) . ?
C3 C2 1.489(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
F2 C35 1.339(6) . ?
F3 C35 1.340(6) . ?
F1 C35 1.313(5) . ?
O3 C22 1.269(5) . ?
O4 C22 1.262(5) . ?
N8 H8A 0.8600 . ?
N8 C29 1.403(5) . ?
N8 C28 1.393(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(6) . ?
C24 C23 1.398(6) . ?
C29 C34 1.398(6) . ?
C29 C30 1.411(6) . ?
C28 C27 1.398(6) . ?
C28 C23 1.416(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.388(6) . ?
C26 H26 0.9300 . ?
C23 C22 1.509(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.396(6) . ?
C33 C32 1.398(6) . ?
C33 C35 1.497(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(6) . ?
C31 H31 0.9300 . ?
F5 C72 1.342(6) . ?
F4 C72 1.332(6) . ?
F6 C72 1.321(5) . ?
O8 C59 1.261(5) . ?
O7 C59 1.273(5) . ?
N17 H17 0.8600 . ?
N17 C65 1.383(6) . ?
N17 C66 1.408(5) . ?
C61 H61 0.9300 . ?
C61 C60 1.403(6) . ?
C61 C62 1.392(6) . ?
C60 C65 1.428(6) . ?
C60 C59 1.516(6) . ?
C65 C64 1.402(6) . ?
C66 C71 1.390(6) . ?
C66 C67 1.412(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.392(6) . ?
C63 C64 1.378(6) . ?
C62 H62 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.406(6) . ?
C64 H64 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.382(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.394(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.390(6) . ?
C70 C72 1.499(6) . ?
N36 C37 1.141(8) . ?
C37 C73 1.481(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C75 1.449(10) . ?
C75 N76 1.165(11) . ?
C16 H16 0.97(5) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S2 N16 107.4(2) . . ?
O5 S2 C54 106.1(2) . . ?
O6 S2 O5 118.59(19) . . ?
O6 S2 N16 107.3(2) . . ?
O6 S2 C54 109.7(2) . . ?
N16 S2 C54 107.17(19) . . ?
C52 N15 H15 116.3 . . ?
C51 N15 H15 116.3 . . ?
C51 N15 C52 127.3(4) . . ?
C51 N13 C48 119.4(4) . . ?
C51 N14 C50 119.1(3) . . ?
C51 N14 H14 122(2) . . ?
C50 N14 H14 119(2) . . ?
S2 N16 H16A 114(3) . . ?
S2 N16 H16B 115(4) . . ?
H16A N16 H16B 116(5) . . ?
N11 N10 C38 118.1(4) . . ?
C40 N10 N11 114.8(3) . . ?
C40 N10 C38 127.1(4) . . ?
C48 N12 C44 123.0(3) . . ?
C48 N12 C47 121.2(3) . . ?
C44 N12 C47 115.7(3) . . ?
C42 N11 N10 103.5(3) . . ?
C57 C52 N15 124.7(4) . . ?
C36 C52 N15 115.5(4) . . ?
C36 C52 C57 119.8(4) . . ?
N11 C42 C43 127.4(4) . . ?
N11 C42 C41 111.1(4) . . ?
C41 C42 C43 121.5(4) . . ?
N15 C51 N14 115.5(4) . . ?
N13 C51 N15 122.2(4) . . ?
N13 C51 N14 122.3(4) . . ?
N14 C50 H50 106(3) . . ?
C49 C50 N14 121.2(4) . . ?
C49 C50 H50 132(3) . . ?
N13 C48 C49 120.7(4) . . ?
N12 C48 N13 117.7(4) . . ?
N12 C48 C49 121.6(3) . . ?
C50 C49 C48 117.2(4) . . ?
C50 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
C43 C44 N12 119.1(4) . . ?
C43 C44 C45 123.0(4) . . ?
C45 C44 N12 117.6(4) . . ?
C52 C57 H57 120.5 . . ?
C56 C57 C52 119.0(4) . . ?
C56 C57 H57 120.5 . . ?
C55 C54 S2 122.8(3) . . ?
C36 C54 S2 115.2(3) . . ?
C36 C54 C55 121.8(4) . . ?
C42 C43 H43 121.8 . . ?
C44 C43 C42 116.4(4) . . ?
C44 C43 H43 121.8 . . ?
C54 C55 C58 124.8(4) . . ?
C56 C55 C54 116.1(4) . . ?
C56 C55 C58 118.9(4) . . ?
C57 C56 H56 118.3 . . ?
C55 C56 C57 123.3(4) . . ?
C55 C56 H56 118.3 . . ?
N10 C40 C41 105.4(4) . . ?
N10 C40 C39 124.1(4) . . ?
C41 C40 C39 130.3(4) . . ?
C42 C41 C46 120.4(4) . . ?
C40 C41 C42 105.2(4) . . ?
C40 C41 C46 134.4(4) . . ?
C41 C46 H46 121.1 . . ?
C45 C46 C41 117.7(4) . . ?
C45 C46 H46 121.1 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 S1 N7 106.9(2) . . ?
O2 S1 C17 106.12(19) . . ?
O1 S1 O2 118.48(19) . . ?
O1 S1 N7 107.1(2) . . ?
O1 S1 C17 109.6(2) . . ?
N7 S1 C17 108.19(19) . . ?
C14 N5 H5 120.5 . . ?
C13 N5 H5 120.5 . . ?
C13 N5 C14 119.1(4) . . ?
C15 N6 H6 116.7 . . ?
C14 N6 H6 116.7 . . ?
C14 N6 C15 126.6(4) . . ?
C14 N4 C11 118.8(4) . . ?
C5 N2 N1 103.1(4) . . ?
S1 N7 H7A 111(4) . . ?
S1 N7 H7B 113(3) . . ?
H7A N7 H7B 120(5) . . ?
C11 N3 C7 121.2(4) . . ?
C11 N3 C10 121.7(4) . . ?
C7 N3 C10 116.6(4) . . ?
N2 N1 C1 118.3(4) . . ?
C3 N1 N2 114.9(3) . . ?
C3 N1 C1 126.9(4) . . ?
C20 C15 N6 124.6(4) . . ?
C20 C15 C16 119.4(4) . . ?
C16 C15 N6 116.0(4) . . ?
N6 C14 N5 115.4(4) . . ?
N4 C14 N5 122.5(4) . . ?
N4 C14 N6 122.1(4) . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
N2 C5 C6 127.3(4) . . ?
N2 C5 C4 111.8(4) . . ?
C4 C5 C6 120.9(4) . . ?
C5 C6 H6A 121.7 . . ?
C7 C6 C5 116.6(4) . . ?
C7 C6 H6A 121.7 . . ?
N4 C11 C12 121.7(4) . . ?
N3 C11 N4 117.1(4) . . ?
N3 C11 C12 121.2(4) . . ?
C6 C7 N3 119.4(4) . . ?
C6 C7 C8 123.5(4) . . ?
C8 C7 N3 117.1(4) . . ?
N5 C13 H13 119.2 . . ?
N5 C13 C12 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.1(4) . . ?
C13 C12 H12 121.9 . . ?
C18 C17 S1 122.6(3) . . ?
C18 C17 C16 121.5(4) . . ?
C16 C17 S1 115.9(3) . . ?
C20 C19 H19 118.6 . . ?
C20 C19 C18 122.7(4) . . ?
C18 C19 H19 118.6 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C18 C21 124.9(4) . . ?
C19 C18 C17 116.3(4) . . ?
C19 C18 C21 118.7(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C4 C9 120.8(4) . . ?
C3 C4 C5 105.6(4) . . ?
C3 C4 C9 133.6(4) . . ?
N1 C3 C4 104.7(4) . . ?
N1 C3 C2 123.2(4) . . ?
C4 C3 C2 132.1(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 121.2 . . ?
C8 C9 C4 117.5(4) . . ?
C8 C9 H9 121.2 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 N8 H8A 117.4 . . ?
C28 N8 H8A 117.4 . . ?
C28 N8 C29 125.1(3) . . ?
C25 C24 H24 118.7 . . ?
C25 C24 C23 122.6(4) . . ?
C23 C24 H24 118.7 . . ?
N8 C29 C30 122.7(4) . . ?
C34 C29 N8 118.3(4) . . ?
C34 C29 C30 119.0(4) . . ?
N8 C28 C27 120.3(4) . . ?
N8 C28 C23 120.6(4) . . ?
C27 C28 C23 119.1(4) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C24 C23 C28 117.9(4) . . ?
C24 C23 C22 118.6(4) . . ?
C28 C23 C22 123.5(4) . . ?
O3 C22 C23 117.8(4) . . ?
O4 C22 O3 123.4(4) . . ?
O4 C22 C23 118.8(4) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.3(4) . . ?
C33 C34 H34 120.3 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 C35 117.8(4) . . ?
C32 C33 C35 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.1(4) . . ?
C31 C32 H32 120.9 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
F2 C35 F3 104.0(4) . . ?
F2 C35 C33 112.6(4) . . ?
F3 C35 C33 111.9(4) . . ?
F1 C35 F2 108.3(4) . . ?
F1 C35 F3 106.1(5) . . ?
F1 C35 C33 113.3(4) . . ?
C65 N17 H17 117.0 . . ?
C65 N17 C66 125.9(3) . . ?
C66 N17 H17 117.0 . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C62 C61 C60 122.1(4) . . ?
C61 C60 C65 118.7(4) . . ?
C61 C60 C59 118.1(4) . . ?
C65 C60 C59 123.1(4) . . ?
N17 C65 C60 121.2(4) . . ?
N17 C65 C64 120.8(4) . . ?
C64 C65 C60 118.0(4) . . ?
N17 C66 C67 122.6(4) . . ?
C71 C66 N17 118.6(4) . . ?
C71 C66 C67 118.9(4) . . ?
O8 C59 O7 123.1(4) . . ?
O8 C59 C60 119.3(4) . . ?
O7 C59 C60 117.6(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.8(4) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 C61 118.4(4) . . ?
C63 C62 H62 120.8 . . ?
C66 C71 H71 120.1 . . ?
C66 C71 C70 119.7(4) . . ?
C70 C71 H71 120.1 . . ?
C65 C64 H64 119.1 . . ?
C63 C64 C65 121.8(4) . . ?
C63 C64 H64 119.1 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.5(4) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.2(4) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.8 . . ?
C70 C69 C68 118.4(4) . . ?
C70 C69 H69 120.8 . . ?
C71 C70 C72 117.9(4) . . ?
C69 C70 C71 121.4(4) . . ?
C69 C70 C72 120.7(4) . . ?
F5 C72 C70 112.7(4) . . ?
F4 C72 F5 105.4(4) . . ?
F4 C72 C70 112.1(4) . . ?
F6 C72 F5 105.5(4) . . ?
F6 C72 F4 106.9(4) . . ?
F6 C72 C70 113.6(4) . . ?
N36 C37 C73 178.5(6) . . ?
C37 C73 H73A 109.5 . . ?
C37 C73 H73B 109.5 . . ?
C37 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
N76 C75 C74 176.7(9) . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 121(3) . . ?
C17 C16 H16 118(3) . . ?
C52 C36 C54 119.8(4) . . ?
C52 C36 H36 120.1 . . ?
C54 C36 H36 120.1 . . ?

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
S2 C54 C55 C56 179.7(3) . . . . ?
S2 C54 C55 C58 5.3(5) . . . . ?
S2 C54 C36 C52 -176.8(3) . . . . ?
O5 S2 C54 C55 164.2(3) . . . . ?
O5 S2 C54 C36 -19.8(3) . . . . ?
O6 S2 C54 C55 35.0(4) . . . . ?
O6 S2 C54 C36 -149.0(3) . . . . ?
N15 C52 C57 C56 -176.8(4) . . . . ?
N15 C52 C36 C54 177.3(3) . . . . ?
N13 C48 C49 C50 2.9(6) . . . . ?
N14 C50 C49 C48 -2.7(6) . . . . ?
N16 S2 C54 C55 -81.3(4) . . . . ?
N16 S2 C54 C36 94.7(3) . . . . ?
N10 N11 C42 C43 -179.1(4) . . . . ?
N10 N11 C42 C41 -0.9(4) . . . . ?
N10 C40 C41 C42 0.9(4) . . . . ?
N10 C40 C41 C46 179.1(4) . . . . ?
N12 C48 C49 C50 -176.1(4) . . . . ?
N12 C44 C43 C42 -175.3(3) . . . . ?
N12 C44 C45 C46 175.2(4) . . . . ?
N11 N10 C40 C41 -1.6(5) . . . . ?
N11 N10 C40 C39 173.9(4) . . . . ?
N11 C42 C43 C44 178.8(4) . . . . ?
N11 C42 C41 C40 0.0(4) . . . . ?
N11 C42 C41 C46 -178.5(4) . . . . ?
C52 N15 C51 N13 -7.4(6) . . . . ?
C52 N15 C51 N14 173.7(4) . . . . ?
C52 C57 C56 C55 -0.3(6) . . . . ?
C42 C41 C46 C45 -0.1(6) . . . . ?
C51 N15 C52 C57 27.4(6) . . . . ?
C51 N15 C52 C36 -153.2(4) . . . . ?
C51 N13 C48 N12 179.3(4) . . . . ?
C51 N13 C48 C49 0.2(6) . . . . ?
C51 N14 C50 C49 -0.6(6) . . . . ?
C50 N14 C51 N15 -177.1(3) . . . . ?
C50 N14 C51 N13 4.0(6) . . . . ?
C48 N13 C51 N15 177.4(4) . . . . ?
C48 N13 C51 N14 -3.7(6) . . . . ?
C48 N12 C44 C43 -81.4(5) . . . . ?
C48 N12 C44 C45 104.1(5) . . . . ?
C44 N12 C48 N13 178.0(4) . . . . ?
C44 N12 C48 C49 -3.0(6) . . . . ?
C57 C52 C36 C54 -3.2(6) . . . . ?
C54 C55 C56 C57 -3.4(6) . . . . ?
C43 C42 C41 C40 178.3(4) . . . . ?
C43 C42 C41 C46 -0.1(6) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C55 C54 C36 C52 -0.7(6) . . . . ?
C40 N10 N11 C42 1.6(4) . . . . ?
C40 C41 C46 C45 -178.0(4) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C41 C46 C45 C44 -0.2(6) . . . . ?
C47 N12 C48 N13 -5.0(6) . . . . ?
C47 N12 C48 C49 174.0(4) . . . . ?
C47 N12 C44 C43 101.5(5) . . . . ?
C47 N12 C44 C45 -73.0(5) . . . . ?
C45 C44 C43 C42 -1.1(6) . . . . ?
C38 N10 N11 C42 179.8(4) . . . . ?
C38 N10 C40 C41 -179.7(4) . . . . ?
C38 N10 C40 C39 -4.1(6) . . . . ?
C58 C55 C56 C57 171.3(4) . . . . ?
C39 C40 C41 C42 -174.2(4) . . . . ?
C39 C40 C41 C46 3.9(8) . . . . ?
S1 C17 C18 C19 179.3(3) . . . . ?
S1 C17 C18 C21 3.6(6) . . . . ?
S1 C17 C16 C15 -177.6(3) . . . . ?
O2 S1 C17 C18 162.8(3) . . . . ?
O2 S1 C17 C16 -20.1(3) . . . . ?
O1 S1 C17 C18 33.8(4) . . . . ?
O1 S1 C17 C16 -149.1(3) . . . . ?
N5 C13 C12 C11 -4.0(6) . . . . ?
N6 C15 C20 C19 -179.3(4) . . . . ?
N6 C15 C16 C17 179.5(3) . . . . ?
N4 C11 C12 C13 5.0(6) . . . . ?
N2 N1 C3 C4 0.4(5) . . . . ?
N2 N1 C3 C2 179.7(4) . . . . ?
N2 C5 C6 C7 179.8(4) . . . . ?
N2 C5 C4 C3 0.9(5) . . . . ?
N2 C5 C4 C9 -179.0(4) . . . . ?
N7 S1 C17 C18 -82.7(4) . . . . ?
N7 S1 C17 C16 94.4(3) . . . . ?
N3 C11 C12 C13 -175.5(4) . . . . ?
N3 C7 C8 C9 178.8(5) . . . . ?
N1 N2 C5 C6 179.2(4) . . . . ?
N1 N2 C5 C4 -0.6(5) . . . . ?
C15 N6 C14 N5 176.1(4) . . . . ?
C15 N6 C14 N4 -3.3(7) . . . . ?
C15 C20 C19 C18 -0.3(6) . . . . ?
C14 N5 C13 C12 -0.2(6) . . . . ?
C14 N6 C15 C20 27.8(6) . . . . ?
C14 N6 C15 C16 -153.6(4) . . . . ?
C14 N4 C11 N3 178.8(4) . . . . ?
C14 N4 C11 C12 -1.7(6) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
C20 C19 C18 C17 -2.0(6) . . . . ?
C20 C19 C18 C21 174.0(4) . . . . ?
C5 N2 N1 C1 -179.6(4) . . . . ?
C5 N2 N1 C3 0.1(5) . . . . ?
C5 C6 C7 N3 -178.4(4) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C5 C4 C3 N1 -0.7(5) . . . . ?
C5 C4 C3 C2 -179.9(5) . . . . ?
C5 C4 C9 C8 -0.9(8) . . . . ?
C6 C5 C4 C3 -178.9(4) . . . . ?
C6 C5 C4 C9 1.3(7) . . . . ?
C6 C7 C8 C9 1.1(8) . . . . ?
C11 N4 C14 N5 -2.8(6) . . . . ?
C11 N4 C14 N6 176.5(4) . . . . ?
C11 N3 C7 C6 -93.1(5) . . . . ?
C11 N3 C7 C8 89.1(5) . . . . ?
C7 N3 C11 N4 178.5(4) . . . . ?
C7 N3 C11 C12 -1.0(6) . . . . ?
C7 C8 C9 C4 -0.2(8) . . . . ?
C13 N5 C14 N6 -175.5(4) . . . . ?
C13 N5 C14 N4 3.9(6) . . . . ?
C10 N3 C11 N4 -9.6(6) . . . . ?
C10 N3 C11 C12 170.9(4) . . . . ?
C10 N3 C7 C6 94.6(5) . . . . ?
C10 N3 C7 C8 -83.2(5) . . . . ?
C18 C17 C16 C15 -0.5(6) . . . . ?
C1 N1 C3 C4 -179.9(4) . . . . ?
C1 N1 C3 C2 -0.6(7) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C3 C4 C9 C8 179.4(5) . . . . ?
C9 C4 C3 N1 179.0(5) . . . . ?
C9 C4 C3 C2 -0.1(9) . . . . ?
N8 C29 C34 C33 179.8(4) . . . . ?
N8 C29 C30 C31 -179.9(4) . . . . ?
N8 C28 C27 C26 -180.0(4) . . . . ?
N8 C28 C23 C24 178.3(3) . . . . ?
N8 C28 C23 C22 -5.2(6) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C24 C23 C22 O3 -12.7(5) . . . . ?
C24 C23 C22 O4 166.1(4) . . . . ?
C29 N8 C28 C27 31.9(6) . . . . ?
C29 N8 C28 C23 -150.1(4) . . . . ?
C29 C34 C33 C32 0.4(7) . . . . ?
C29 C34 C33 C35 -175.9(4) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C28 N8 C29 C34 -157.7(4) . . . . ?
C28 N8 C29 C30 24.0(6) . . . . ?
C28 C27 C26 C25 0.5(6) . . . . ?
C28 C23 C22 O3 170.8(4) . . . . ?
C28 C23 C22 O4 -10.4(6) . . . . ?
C25 C24 C23 C28 3.0(6) . . . . ?
C25 C24 C23 C22 -173.7(4) . . . . ?
C27 C28 C23 C24 -3.7(5) . . . . ?
C27 C28 C23 C22 172.8(4) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C23 C28 C27 C26 2.1(6) . . . . ?
C34 C29 C30 C31 1.9(6) . . . . ?
C34 C33 C32 C31 1.0(7) . . . . ?
C34 C33 C35 F2 -52.0(6) . . . . ?
C34 C33 C35 F3 64.7(6) . . . . ?
C34 C33 C35 F1 -175.4(5) . . . . ?
C33 C32 C31 C30 -1.0(7) . . . . ?
C30 C29 C34 C33 -1.9(6) . . . . ?
C32 C33 C35 F2 131.6(5) . . . . ?
C32 C33 C35 F3 -111.7(5) . . . . ?
C32 C33 C35 F1 8.2(7) . . . . ?
C35 C33 C32 C31 177.3(4) . . . . ?
N17 C65 C64 C63 178.8(4) . . . . ?
N17 C66 C71 C70 179.3(4) . . . . ?
N17 C66 C67 C68 179.7(4) . . . . ?
C61 C60 C65 N17 179.5(4) . . . . ?
C61 C60 C65 C64 -3.0(6) . . . . ?
C61 C60 C59 O8 168.4(4) . . . . ?
C61 C60 C59 O7 -11.1(5) . . . . ?
C60 C61 C62 C63 -0.2(6) . . . . ?
C60 C65 C64 C63 1.4(6) . . . . ?
C65 N17 C66 C71 -151.8(4) . . . . ?
C65 N17 C66 C67 30.4(7) . . . . ?
C65 C60 C59 O8 -8.8(6) . . . . ?
C65 C60 C59 O7 171.7(4) . . . . ?
C66 N17 C65 C60 -155.8(4) . . . . ?
C66 N17 C65 C64 26.7(6) . . . . ?
C66 C71 C70 C69 1.8(7) . . . . ?
C66 C71 C70 C72 -175.5(4) . . . . ?
C66 C67 C68 C69 0.2(7) . . . . ?
C59 C60 C65 N17 -3.3(6) . . . . ?
C59 C60 C65 C64 174.2(4) . . . . ?
C62 C61 C60 C65 2.5(6) . . . . ?
C62 C61 C60 C59 -174.8(4) . . . . ?
C62 C63 C64 C65 0.9(6) . . . . ?
C71 C66 C67 C68 1.9(7) . . . . ?
C71 C70 C72 F5 -54.1(6) . . . . ?
C71 C70 C72 F4 64.5(6) . . . . ?
C71 C70 C72 F6 -174.1(4) . . . . ?
C64 C63 C62 C61 -1.5(6) . . . . ?
C67 C66 C71 C70 -2.8(6) . . . . ?
C67 C68 C69 C70 -1.3(7) . . . . ?
C68 C69 C70 C71 0.3(7) . . . . ?
C68 C69 C70 C72 177.5(4) . . . . ?
C69 C70 C72 F5 128.6(5) . . . . ?
C69 C70 C72 F4 -112.7(5) . . . . ?
C69 C70 C72 F6 8.6(7) . . . . ?
C16 C15 C20 C19 2.2(6) . . . . ?
C16 C17 C18 C19 2.3(6) . . . . ?
C16 C17 C18 C21 -173.3(4) . . . . ?
C36 C52 C57 C56 3.8(6) . . . . ?
C36 C54 C55 C56 4.0(5) . . . . ?
C36 C54 C55 C58 -170.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9146(12)
2 0.0854(12)

