# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rk254a
_database_code_depnum_ccdc_archive 'CCDC 2099661'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 N2 P S'
_chemical_formula_sum            'C25 H19 N2 P S'
_chemical_formula_weight         410.45
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1649(2)
_cell_length_b                   21.8384(4)
_cell_length_c                   10.3694(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1510(10)
_cell_angle_gamma                90
_cell_volume                     2036.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0835 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.8882. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24167
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4382
_reflns_number_total             5269
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.033
_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)+(0.0431P)²+0.7256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N2-H2
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C216(H216), C212(H212), C120(H120), C222(H222), C123(H123), C215(H215),
 C214(H214), C213(H213), C121(H121), C116(H116), C218(H218), C221(H221),
 C220(H220), C113(H113), C122(H122), C114(H114), C115(H115), C219(H219)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P1 P 0.56890(4) 0.71949(2) 0.77722(3) 0.02299(9) Uani 1 1 d . . . . .
S1 S 0.21443(5) 0.49048(2) 0.51177(4) 0.03738(11) Uani 1 1 d . . . . .
N2 N 0.44781(13) 0.66545(5) 0.70213(12) 0.0259(2) Uani 1 1 d D . . . .
H2 H 0.4494(18) 0.6543(7) 0.6239(14) 0.031 Uiso 1 1 d DR . . . .
N1 N 0.36456(13) 0.58948(5) 0.49340(12) 0.0286(3) Uani 1 1 d . . . . .
C216 C 0.56046(15) 0.84572(6) 0.74631(14) 0.0266(3) Uani 1 1 d . . . . .
H216 H 0.657294 0.844120 0.799347 0.032 Uiso 1 1 calc R . . . .
C217 C 0.71819(15) 0.71084(6) 0.68477(13) 0.0242(3) Uani 1 1 d . . . . .
C211 C 0.48371(14) 0.79127(6) 0.70884(12) 0.0214(2) Uani 1 1 d . . . . .
C118 C 0.25933(15) 0.58644(6) 0.69400(14) 0.0262(3) Uani 1 1 d . . . . .
C119 C 0.34311(14) 0.63589(6) 0.75955(13) 0.0244(3) Uani 1 1 d . . . . .
C111 C 0.28591(15) 0.56241(6) 0.56896(14) 0.0265(3) Uani 1 1 d . . . . .
C212 C 0.34167(16) 0.79473(6) 0.63178(14) 0.0289(3) Uani 1 1 d . . . . .
H212 H 0.288272 0.758210 0.604415 0.035 Uiso 1 1 calc R . . . .
C117 C 0.37292(16) 0.55427(7) 0.38343(14) 0.0306(3) Uani 1 1 d . . . . .
C120 C 0.31645(17) 0.65405(7) 0.88248(15) 0.0312(3) Uani 1 1 d . . . . .
H120 H 0.373051 0.686568 0.928109 0.037 Uiso 1 1 calc R . . . .
C222 C 0.69860(18) 0.69078(8) 0.55482(15) 0.0356(3) Uani 1 1 d . . . . .
H222 H 0.601145 0.683272 0.506513 0.043 Uiso 1 1 calc R . . . .
C123 C 0.14976(17) 0.55931(7) 0.75326(16) 0.0353(3) Uani 1 1 d . . . . .
H123 H 0.091406 0.526915 0.708952 0.042 Uiso 1 1 calc R . . . .
C215 C 0.49725(17) 0.90199(7) 0.70716(15) 0.0325(3) Uani 1 1 d . . . . .
H215 H 0.551471 0.938625 0.731626 0.039 Uiso 1 1 calc R . . . .
C112 C 0.29720(17) 0.49834(7) 0.37642(15) 0.0335(3) Uani 1 1 d . . . . .
C214 C 0.35439(18) 0.90473(7) 0.63204(16) 0.0375(4) Uani 1 1 d . . . . .
H214 H 0.309787 0.943233 0.606493 0.045 Uiso 1 1 calc R . . . .
C213 C 0.27749(18) 0.85117(7) 0.59465(16) 0.0386(4) Uani 1 1 d . . . . .
H213 H 0.179888 0.852996 0.543107 0.046 Uiso 1 1 calc R . . . .
C121 C 0.20956(19) 0.62561(8) 0.93857(16) 0.0399(4) Uani 1 1 d . . . . .
H121 H 0.194005 0.638512 1.022364 0.048 Uiso 1 1 calc R . . . .
C116 C 0.44780(19) 0.57096(9) 0.28371(16) 0.0426(4) Uani 1 1 d . . . . .
H116 H 0.498677 0.608999 0.287035 0.051 Uiso 1 1 calc R . . . .
C218 C 0.86082(17) 0.72297(9) 0.75101(16) 0.0406(4) Uani 1 1 d . . . . .
H218 H 0.876505 0.736269 0.839857 0.049 Uiso 1 1 calc R . . . .
C221 C 0.8200(2) 0.68170(8) 0.49563(16) 0.0399(4) Uani 1 1 d . . . . .
H221 H 0.805600 0.666479 0.408252 0.048 Uiso 1 1 calc R . . . .
C220 C 0.96148(18) 0.69461(8) 0.56274(17) 0.0405(4) Uani 1 1 d . . . . .
H220 H 1.044490 0.688777 0.521597 0.049 Uiso 1 1 calc R . . . .
C113 C 0.2954(2) 0.45837(8) 0.27055(17) 0.0442(4) Uani 1 1 d . . . . .
H113 H 0.243134 0.420604 0.265209 0.053 Uiso 1 1 calc R . . . .
C122 C 0.12457(19) 0.57827(8) 0.87344(17) 0.0420(4) Uani 1 1 d . . . . .
H122 H 0.049853 0.559214 0.911507 0.050 Uiso 1 1 calc R . . . .
C114 C 0.3718(2) 0.47556(9) 0.17452(17) 0.0488(5) Uani 1 1 d . . . . .
H114 H 0.373410 0.448773 0.102637 0.059 Uiso 1 1 calc R . . . .
C115 C 0.4465(2) 0.53106(9) 0.17999(17) 0.0488(4) Uani 1 1 d . . . . .
H115 H 0.497410 0.541760 0.111625 0.059 Uiso 1 1 calc R . . . .
C219 C 0.98186(19) 0.71601(11) 0.68969(18) 0.0526(5) Uani 1 1 d . . . . .
H219 H 1.078940 0.726055 0.735592 0.063 Uiso 1 1 calc R . . . .


_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
P1 N2 1.7018(12) . ?
P1 C217 1.8260(14) . ?
P1 C211 1.8319(13) . ?
S1 C111 1.7601(14) . ?
S1 C112 1.7282(18) . ?
N2 H2 0.850(13) . ?
N2 C119 1.3832(17) . ?
N1 C111 1.3044(18) . ?
N1 C117 1.3897(18) . ?
C216 H216 0.9500 . ?
C216 C211 1.3979(18) . ?
C216 C215 1.386(2) . ?
C217 C222 1.395(2) . ?
C217 C218 1.380(2) . ?
C211 C212 1.3915(19) . ?
C118 C119 1.4198(19) . ?
C118 C111 1.462(2) . ?
C118 C123 1.406(2) . ?
C119 C120 1.4008(19) . ?
C212 H212 0.9500 . ?
C212 C213 1.388(2) . ?
C117 C112 1.400(2) . ?
C117 C116 1.396(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.380(2) . ?
C222 H222 0.9500 . ?
C222 C221 1.385(2) . ?
C123 H123 0.9500 . ?
C123 C122 1.374(2) . ?
C215 H215 0.9500 . ?
C215 C214 1.389(2) . ?
C112 C113 1.400(2) . ?
C214 H214 0.9500 . ?
C214 C213 1.382(2) . ?
C213 H213 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.389(2) . ?
C116 H116 0.9500 . ?
C116 C115 1.382(2) . ?
C218 H218 0.9500 . ?
C218 C219 1.390(2) . ?
C221 H221 0.9500 . ?
C221 C220 1.377(2) . ?
C220 H220 0.9500 . ?
C220 C219 1.375(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.376(3) . ?
C122 H122 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.388(3) . ?
C115 H115 0.9500 . ?
C219 H219 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 C217 100.18(6) . . ?
N2 P1 C211 103.00(6) . . ?
C217 P1 C211 101.06(6) . . ?
C112 S1 C111 89.53(7) . . ?
P1 N2 H2 120.3(11) . . ?
C119 N2 P1 124.89(10) . . ?
C119 N2 H2 114.8(11) . . ?
C111 N1 C117 111.51(12) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C215 C216 C211 120.91(13) . . ?
C222 C217 P1 124.75(11) . . ?
C218 C217 P1 116.92(11) . . ?
C218 C217 C222 118.28(13) . . ?
C216 C211 P1 117.81(10) . . ?
C212 C211 P1 123.37(10) . . ?
C212 C211 C216 118.55(12) . . ?
C119 C118 C111 122.01(12) . . ?
C123 C118 C119 118.50(13) . . ?
C123 C118 C111 119.47(13) . . ?
N2 C119 C118 120.33(12) . . ?
N2 C119 C120 121.14(13) . . ?
C120 C119 C118 118.53(12) . . ?
N1 C111 S1 114.52(11) . . ?
N1 C111 C118 125.18(12) . . ?
C118 C111 S1 120.27(10) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 C211 120.45(13) . . ?
C213 C212 H212 119.8 . . ?
N1 C117 C112 114.84(14) . . ?
N1 C117 C116 125.21(14) . . ?
C116 C117 C112 119.95(14) . . ?
C119 C120 H120 119.4 . . ?
C121 C120 C119 121.28(14) . . ?
C121 C120 H120 119.4 . . ?
C217 C222 H222 119.7 . . ?
C221 C222 C217 120.57(15) . . ?
C221 C222 H222 119.7 . . ?
C118 C123 H123 119.0 . . ?
C122 C123 C118 121.93(15) . . ?
C122 C123 H123 119.0 . . ?
C216 C215 H215 120.1 . . ?
C216 C215 C214 119.85(13) . . ?
C214 C215 H215 120.1 . . ?
C117 C112 S1 109.60(11) . . ?
C117 C112 C113 121.02(16) . . ?
C113 C112 S1 129.38(14) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 C215 119.68(14) . . ?
C213 C214 H214 120.2 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.54(14) . . ?
C214 C213 H213 119.7 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.48(15) . . ?
C122 C121 H121 119.8 . . ?
C117 C116 H116 120.6 . . ?
C115 C116 C117 118.71(17) . . ?
C115 C116 H116 120.6 . . ?
C217 C218 H218 119.5 . . ?
C217 C218 C219 120.97(16) . . ?
C219 C218 H218 119.5 . . ?
C222 C221 H221 119.8 . . ?
C220 C221 C222 120.36(15) . . ?
C220 C221 H221 119.8 . . ?
C221 C220 H220 120.2 . . ?
C219 C220 C221 119.58(15) . . ?
C219 C220 H220 120.2 . . ?
C112 C113 H113 121.1 . . ?
C114 C113 C112 117.83(17) . . ?
C114 C113 H113 121.1 . . ?
C123 C122 C121 119.25(14) . . ?
C123 C122 H122 120.4 . . ?
C121 C122 H122 120.4 . . ?
C113 C114 H114 119.2 . . ?
C113 C114 C115 121.67(16) . . ?
C115 C114 H114 119.2 . . ?
C116 C115 C114 120.80(18) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C218 C219 H219 119.9 . . ?
C220 C219 C218 120.17(16) . . ?
C220 C219 H219 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N2 C119 C118 -172.56(10) . . . . ?
P1 N2 C119 C120 7.86(19) . . . . ?
P1 C217 C222 C221 -175.60(12) . . . . ?
P1 C217 C218 C219 178.24(15) . . . . ?
P1 C211 C212 C213 173.12(12) . . . . ?
S1 C112 C113 C114 -179.71(12) . . . . ?
N2 P1 C217 C222 28.44(14) . . . . ?
N2 P1 C217 C218 -148.98(12) . . . . ?
N2 P1 C211 C216 -177.00(10) . . . . ?
N2 P1 C211 C212 9.04(13) . . . . ?
N2 C119 C120 C121 178.41(14) . . . . ?
N1 C117 C112 S1 -0.06(16) . . . . ?
N1 C117 C112 C113 179.60(13) . . . . ?
N1 C117 C116 C115 179.97(15) . . . . ?
C216 C211 C212 C213 -0.8(2) . . . . ?
C216 C215 C214 C213 -1.3(3) . . . . ?
C217 P1 N2 C119 154.61(11) . . . . ?
C217 P1 C211 C216 -73.71(11) . . . . ?
C217 P1 C211 C212 112.33(12) . . . . ?
C217 C222 C221 C220 -2.5(2) . . . . ?
C217 C218 C219 C220 -2.4(3) . . . . ?
C211 P1 N2 C119 -101.42(12) . . . . ?
C211 P1 C217 C222 -77.10(13) . . . . ?
C211 P1 C217 C218 105.48(13) . . . . ?
C211 C216 C215 C214 1.4(2) . . . . ?
C211 C212 C213 C214 0.9(2) . . . . ?
C118 C119 C120 C121 -1.2(2) . . . . ?
C118 C123 C122 C121 0.0(3) . . . . ?
C119 C118 C111 S1 164.14(10) . . . . ?
C119 C118 C111 N1 -13.8(2) . . . . ?
C119 C118 C123 C122 -1.7(2) . . . . ?
C119 C120 C121 C122 -0.5(2) . . . . ?
C111 S1 C112 C117 0.09(11) . . . . ?
C111 S1 C112 C113 -179.53(15) . . . . ?
C111 N1 C117 C112 -0.02(17) . . . . ?
C111 N1 C117 C116 179.37(14) . . . . ?
C111 C118 C119 N2 3.9(2) . . . . ?
C111 C118 C119 C120 -176.54(13) . . . . ?
C111 C118 C123 C122 177.11(14) . . . . ?
C117 N1 C111 S1 0.10(15) . . . . ?
C117 N1 C111 C118 178.14(12) . . . . ?
C117 C112 C113 C114 0.7(2) . . . . ?
C117 C116 C115 C114 0.3(3) . . . . ?
C120 C121 C122 C123 1.1(3) . . . . ?
C222 C217 C218 C219 0.6(3) . . . . ?
C222 C221 C220 C219 0.7(3) . . . . ?
C123 C118 C119 N2 -177.40(13) . . . . ?
C123 C118 C119 C120 2.2(2) . . . . ?
C123 C118 C111 S1 -14.57(18) . . . . ?
C123 C118 C111 N1 167.49(14) . . . . ?
C215 C216 C211 P1 -174.63(11) . . . . ?
C215 C216 C211 C212 -0.4(2) . . . . ?
C215 C214 C213 C212 0.1(3) . . . . ?
C112 S1 C111 N1 -0.12(11) . . . . ?
C112 S1 C111 C118 -178.26(11) . . . . ?
C112 C117 C116 C115 -0.7(2) . . . . ?
C112 C113 C114 C115 -1.1(3) . . . . ?
C116 C117 C112 S1 -179.49(12) . . . . ?
C116 C117 C112 C113 0.2(2) . . . . ?
C218 C217 C222 C221 1.8(2) . . . . ?
C221 C220 C219 C218 1.7(3) . . . . ?
C113 C114 C115 C116 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_rk269a_pl
_database_code_depnum_ccdc_archive 'CCDC 2099662'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H36 N6 P2 S3'
_chemical_formula_sum            'C51 H36 N6 P2 S3'
_chemical_formula_weight         890.98
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.3435(2)
_cell_length_b                   11.9478(2)
_cell_length_c                   17.8044(4)
_cell_angle_alpha                77.3170(10)
_cell_angle_beta                 88.6900(10)
_cell_angle_gamma                64.310(2)
_cell_volume                     2114.26(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0553 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.9548. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7054
_reflns_number_total             8605
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.041
_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)+(0.0370P)²+0.9064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C318-C411 = C318-C311
 1.46 with sigma of 0.02
 N31-C311 = N41-C411
 1.3 with sigma of 0.02
 S4-C411 = S3-C311
 1.76 with sigma of 0.02
 S3-C312 = S4-C412
 1.73 with sigma of 0.02
 N41-C413 = N31-C313
 1.39 with sigma of 0.02
 C413-C412 = C313-C312 = C314-C313 = C412-C417 = C314-C315 = C316-C315 = C416-
 C417 = C415-C416 = C316-C317 = C415-C414 = C317-C312 = C413-C414
 1.4 with sigma of 0.02
 N22-H22 = N12-H12
 0.88 with sigma of 0.01
 C311-C312 = C411-C412
 2.45 with sigma of 0.04
 C311-C313 = C411-C413
 2.23 with sigma of 0.04
3. Restrained planarity
 S3, N31, C311, C312, C313, C314, C315, C316, C317
 with sigma of 0.1
 S4, N41, C411, C412, C413, C414, C415, C416, C417
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 S3, N31, C311, C312, C313, C314, C315, C316, C317
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4, N41, C411, C412, C413, C414, C415, C416, C417
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S4)=Sof(N41)=Sof(C411)=Sof(C412)=Sof(C413)=Sof(C414)=Sof(H414)=Sof(C415)=
 Sof(H415)=Sof(C416)=Sof(H416)=Sof(C417)=Sof(H417)=1-FVAR(1)
 Sof(S3)=Sof(N31)=Sof(C311)=Sof(C312)=Sof(C313)=Sof(C314)=Sof(H314)=Sof(C315)=
 Sof(H315)=Sof(C316)=Sof(H316)=Sof(C317)=Sof(H317)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C01H(H01H), C12(H12A), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22A),
 C23(H23), C24(H24), C25(H25), C26(H26), C114(H114), C115(H115), C116(H116),
 C117(H117), C120(H120), C121(H121), C122(H122), C123(H123), C214(H214),
 C215(H215), C216(H216), C217(H217), C220(H220), C221(H221), C222(H222),
 C319(H319), C320(H320), C321(H321), C322(H322), C314(H314), C315(H315),
 C316(H316), C317(H317), C414(H414), C415(H415), C416(H416), C417(H417)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.85418(5) -0.38300(4) 0.03330(3) 0.03347(13) Uani 1 1 d . . . . .
S2 S -0.65871(5) -1.57039(5) 0.46982(3) 0.03544(13) Uani 1 1 d . . . . .
S3 S -0.9872(2) -1.1201(2) 0.40013(11) 0.0389(5) Uani 0.438(3) 1 d D U P A 1
S4 S -0.87199(11) -1.18116(11) 0.25257(7) 0.0298(3) Uani 0.562(3) 1 d D U P A 2
P11 P -0.77888(4) -0.95363(4) 0.13097(3) 0.02267(11) Uani 1 1 d . . . . .
P12 P -0.55704(5) -1.14553(4) 0.23553(3) 0.02372(11) Uani 1 1 d . . . . .
N11 N -0.92506(15) -0.55778(14) 0.09830(9) 0.0276(3) Uani 1 1 d . . . . .
N12 N -0.77919(15) -0.80731(13) 0.11092(9) 0.0272(3) Uani 1 1 d D . . . .
H12 H -0.8497(14) -0.7427(14) 0.1188(12) 0.033 Uiso 1 1 d DR . . . .
N21 N -0.64468(15) -1.35488(15) 0.43134(9) 0.0296(3) Uani 1 1 d . . . . .
N22 N -0.56214(15) -1.27394(14) 0.29627(9) 0.0263(3) Uani 1 1 d D . . . .
H22 H -0.5915(19) -1.2656(19) 0.3415(7) 0.032 Uiso 1 1 d DR . . . .
N32 N -0.71424(15) -1.02247(14) 0.22536(9) 0.0284(3) Uani 1 1 d . . . . .
N31 N -0.8609(4) -1.1486(5) 0.2786(3) 0.0311(10) Uani 0.438(3) 1 d D U P A 1
N41 N -0.9433(5) -1.1634(5) 0.3895(3) 0.0390(11) Uani 0.562(3) 1 d D U P A 2
C01H C -0.5780(2) -1.57968(18) 0.30542(12) 0.0348(5) Uani 1 1 d . . . . .
H01H H -0.594842 -1.641657 0.341326 0.042 Uiso 1 1 calc R . . . .
C11 C -0.95615(18) -0.89412(16) 0.13865(10) 0.0251(4) Uani 1 1 d . . . . .
C12 C -1.0190(2) -0.9451(2) 0.10059(15) 0.0453(6) Uani 1 1 d . . . . .
H12A H -0.968832 -1.009846 0.074499 0.054 Uiso 1 1 calc R . . . .
C13 C -1.1528(2) -0.9037(2) 0.09986(18) 0.0594(7) Uani 1 1 d . . . . .
H13 H -1.193874 -0.939082 0.072608 0.071 Uiso 1 1 calc R . . . .
C14 C -1.2276(2) -0.8115(2) 0.13817(14) 0.0409(5) Uani 1 1 d . . . . .
H14 H -1.319605 -0.784793 0.138739 0.049 Uiso 1 1 calc R . . . .
C15 C -1.16736(18) -0.75859(17) 0.17570(11) 0.0294(4) Uani 1 1 d . . . . .
H15 H -1.218357 -0.694326 0.201935 0.035 Uiso 1 1 calc R . . . .
C16 C -1.03370(18) -0.79787(16) 0.17559(10) 0.0270(4) Uani 1 1 d . . . . .
H16 H -0.993873 -0.759167 0.200876 0.032 Uiso 1 1 calc R . . . .
C21 C -0.47287(18) -1.10179(17) 0.30243(11) 0.0292(4) Uani 1 1 d . . . . .
C22 C -0.4051(2) -1.0329(2) 0.26955(13) 0.0431(5) Uani 1 1 d . . . . .
H22A H -0.405368 -1.010502 0.214932 0.052 Uiso 1 1 calc R . . . .
C23 C -0.3372(3) -0.9964(3) 0.31509(16) 0.0611(7) Uani 1 1 d . . . . .
H23 H -0.291621 -0.948967 0.291655 0.073 Uiso 1 1 calc R . . . .
C24 C -0.3357(3) -1.0287(2) 0.39408(16) 0.0599(7) Uani 1 1 d . . . . .
H24 H -0.288576 -1.004190 0.425387 0.072 Uiso 1 1 calc R . . . .
C25 C -0.4027(3) -1.0967(2) 0.42787(14) 0.0526(6) Uani 1 1 d . . . . .
H25 H -0.402456 -1.118344 0.482519 0.063 Uiso 1 1 calc R . . . .
C26 C -0.4704(2) -1.13363(19) 0.38242(12) 0.0397(5) Uani 1 1 d . . . . .
H26 H -0.515634 -1.181212 0.406199 0.048 Uiso 1 1 calc R . . . .
C111 C -0.82786(18) -0.54295(16) 0.06485(10) 0.0243(4) Uani 1 1 d . . . . .
C112 C -1.00648(19) -0.33482(17) 0.06981(10) 0.0300(4) Uani 1 1 d . . . . .
C113 C -1.02784(18) -0.44133(16) 0.10201(10) 0.0272(4) Uani 1 1 d . . . . .
C114 C -1.14423(19) -0.42623(18) 0.13554(11) 0.0336(4) Uani 1 1 d . . . . .
H114 H -1.160240 -0.498180 0.156482 0.040 Uiso 1 1 calc R . . . .
C115 C -1.2359(2) -0.30487(19) 0.13778(12) 0.0381(5) Uani 1 1 d . . . . .
H115 H -1.315297 -0.293098 0.161102 0.046 Uiso 1 1 calc R . . . .
C116 C -1.2129(2) -0.19955(19) 0.10615(12) 0.0425(5) Uani 1 1 d . . . . .
H116 H -1.277043 -0.116775 0.108531 0.051 Uiso 1 1 calc R . . . .
C117 C -1.1001(2) -0.21233(18) 0.07167(12) 0.0399(5) Uani 1 1 d . . . . .
H117 H -1.086010 -0.139627 0.049578 0.048 Uiso 1 1 calc R . . . .
C118 C -0.70563(17) -0.64723(16) 0.05196(10) 0.0240(4) Uani 1 1 d . . . . .
C119 C -0.68490(17) -0.77642(16) 0.07449(10) 0.0236(4) Uani 1 1 d . . . . .
C120 C -0.56710(18) -0.87111(17) 0.05776(10) 0.0273(4) Uani 1 1 d . . . . .
H120 H -0.551031 -0.958153 0.073016 0.033 Uiso 1 1 calc R . . . .
C121 C -0.47446(18) -0.84008(18) 0.01965(11) 0.0297(4) Uani 1 1 d . . . . .
H121 H -0.396858 -0.905610 0.007520 0.036 Uiso 1 1 calc R . . . .
C122 C -0.49315(19) -0.71401(18) -0.00129(11) 0.0299(4) Uani 1 1 d . . . . .
H122 H -0.428005 -0.693203 -0.026356 0.036 Uiso 1 1 calc R . . . .
C123 C -0.60776(19) -0.61976(17) 0.01494(10) 0.0283(4) Uani 1 1 d . . . . .
H123 H -0.620815 -0.533534 0.000591 0.034 Uiso 1 1 calc R . . . .
C211 C -0.62805(18) -1.45370(17) 0.40484(11) 0.0287(4) Uani 1 1 d . . . . .
C212 C -0.69621(19) -1.4773(2) 0.53702(11) 0.0341(4) Uani 1 1 d . . . . .
C213 C -0.68536(18) -1.36428(19) 0.50557(11) 0.0314(4) Uani 1 1 d . . . . .
C214 C -0.7141(2) -1.2725(2) 0.54841(12) 0.0376(5) Uani 1 1 d . . . . .
H214 H -0.707646 -1.195259 0.527405 0.045 Uiso 1 1 calc R . . . .
C215 C -0.7520(2) -1.2962(2) 0.62190(12) 0.0436(5) Uani 1 1 d . . . . .
H215 H -0.773011 -1.234033 0.651655 0.052 Uiso 1 1 calc R . . . .
C216 C -0.7599(2) -1.4101(2) 0.65326(12) 0.0465(6) Uani 1 1 d . . . . .
H216 H -0.785400 -1.424477 0.704320 0.056 Uiso 1 1 calc R . . . .
C217 C -0.7317(2) -1.5019(2) 0.61211(12) 0.0422(5) Uani 1 1 d . . . . .
H217 H -0.736158 -1.579783 0.634125 0.051 Uiso 1 1 calc R . . . .
C218 C -0.58754(18) -1.47107(17) 0.32797(11) 0.0279(4) Uani 1 1 d . . . . .
C219 C -0.56009(18) -1.37978(16) 0.27491(11) 0.0267(4) Uani 1 1 d . . . . .
C220 C -0.5271(2) -1.40175(18) 0.20147(11) 0.0321(4) Uani 1 1 d . . . . .
H220 H -0.509348 -1.341170 0.164892 0.038 Uiso 1 1 calc R . . . .
C221 C -0.5199(2) -1.50893(19) 0.18104(12) 0.0368(5) Uani 1 1 d . . . . .
H221 H -0.497463 -1.521132 0.130757 0.044 Uiso 1 1 calc R . . . .
C222 C -0.5452(2) -1.59963(19) 0.23315(13) 0.0390(5) Uani 1 1 d . . . . .
H222 H -0.539866 -1.673819 0.219084 0.047 Uiso 1 1 calc R . . . .
C318 C -0.8556(2) -0.9976(2) 0.33584(11) 0.0411(5) Uani 1 1 d D . . . .
C319 C -0.9076(3) -0.9312(3) 0.39392(14) 0.0620(8) Uani 1 1 d . . . . .
H319 H -0.963970 -0.954051 0.427503 0.074 Uiso 1 1 calc R . . . .
C320 C -0.8797(3) -0.8348(3) 0.40351(16) 0.0739(10) Uani 1 1 d . . . . .
H320 H -0.916360 -0.791837 0.443405 0.089 Uiso 1 1 calc R . . . .
C321 C -0.7988(3) -0.7998(3) 0.35574(16) 0.0629(8) Uani 1 1 d . . . . .
H321 H -0.779626 -0.732475 0.362379 0.075 Uiso 1 1 calc R . . . .
C322 C -0.7452(2) -0.8629(2) 0.29772(13) 0.0456(6) Uani 1 1 d . . . . .
H322 H -0.689120 -0.838631 0.264710 0.055 Uiso 1 1 calc R . . . .
C323 C -0.77274(19) -0.96185(19) 0.28730(11) 0.0346(5) Uani 1 1 d . . . . .
C311 C -0.8938(8) -1.0847(9) 0.3269(6) 0.039(3) Uani 0.438(3) 1 d D U P A 1
C312 C -0.9807(18) -1.2398(14) 0.3573(8) 0.037(3) Uani 0.438(3) 1 d D U P A 1
C313 C -0.9095(6) -1.2399(5) 0.2920(3) 0.0307(13) Uani 0.438(3) 1 d D U P A 1
C314 C -0.8873(5) -1.3308(5) 0.2504(3) 0.0393(12) Uani 0.438(3) 1 d D U P A 1
H314 H -0.841728 -1.330591 0.205022 0.047 Uiso 0.438(3) 1 calc R . P A 1
C315 C -0.9320(16) -1.4218(12) 0.2755(8) 0.044(2) Uani 0.438(3) 1 d D U P A 1
H315 H -0.916345 -1.484613 0.246840 0.053 Uiso 0.438(3) 1 calc R . P A 1
C316 C -0.9999(17) -1.4244(13) 0.3418(8) 0.054(3) Uani 0.438(3) 1 d D U P A 1
H316 H -1.027002 -1.490088 0.358783 0.064 Uiso 0.438(3) 1 calc R . P A 1
C317 C -1.0276(6) -1.3313(6) 0.3829(4) 0.0485(15) Uani 0.438(3) 1 d D U P A 1
H317 H -1.076753 -1.329536 0.426870 0.058 Uiso 0.438(3) 1 calc R . P A 1
C411 C -0.8939(6) -1.1089(7) 0.3333(5) 0.0316(17) Uani 0.562(3) 1 d D U P A 2
C412 C -0.9315(4) -1.2847(4) 0.3016(3) 0.0312(10) Uani 0.562(3) 1 d D U P A 2
C413 C -0.9655(14) -1.2599(11) 0.3743(6) 0.0327(19) Uani 0.562(3) 1 d D U P A 2
C414 C -1.0100(5) -1.3374(5) 0.4253(3) 0.0477(12) Uani 0.562(3) 1 d D U P A 2
H414 H -1.033534 -1.322041 0.474894 0.057 Uiso 0.562(3) 1 calc R . P A 2
C415 C -1.0189(4) -1.4359(4) 0.4026(3) 0.0478(11) Uani 0.562(3) 1 d D U P A 2
H415 H -1.046845 -1.490407 0.437493 0.057 Uiso 0.562(3) 1 calc R . P A 2
C416 C -0.9883(13) -1.4580(9) 0.3297(5) 0.0461(18) Uani 0.562(3) 1 d D U P A 2
H416 H -0.999732 -1.524427 0.314708 0.055 Uiso 0.562(3) 1 calc R . P A 2
C417 C -0.9412(13) -1.3847(9) 0.2785(6) 0.0399(19) Uani 0.562(3) 1 d D U P A 2
H417 H -0.916506 -1.401871 0.229433 0.048 Uiso 0.562(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C111 1.7602(17) . ?
S1 C112 1.729(2) . ?
S2 C211 1.7598(18) . ?
S2 C212 1.732(2) . ?
S3 C311 1.756(11) . ?
S3 C312 1.737(12) . ?
S4 C411 1.793(9) . ?
S4 C412 1.723(4) . ?
P11 N12 1.7042(15) . ?
P11 N32 1.7220(15) . ?
P11 C11 1.8326(19) . ?
P12 N22 1.6948(15) . ?
P12 N32 1.7318(15) . ?
P12 C21 1.834(2) . ?
N11 C111 1.302(2) . ?
N11 C113 1.389(2) . ?
N12 H12 0.873(9) . ?
N12 C119 1.381(2) . ?
N21 C211 1.304(2) . ?
N21 C213 1.387(2) . ?
N22 H22 0.875(9) . ?
N22 C219 1.389(2) . ?
N32 C323 1.443(2) . ?
N31 C311 1.219(12) . ?
N31 C313 1.398(7) . ?
N41 C411 1.320(10) . ?
N41 C413 1.364(10) . ?
C01H H01H 0.9500 . ?
C01H C218 1.401(3) . ?
C01H C222 1.374(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.399(2) . ?
C12 H12A 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.388(3) . ?
C21 C26 1.389(3) . ?
C22 H22A 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C111 C118 1.463(2) . ?
C112 C113 1.396(3) . ?
C112 C117 1.394(3) . ?
C113 C114 1.392(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.379(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.391(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.369(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.420(2) . ?
C118 C123 1.401(3) . ?
C119 C120 1.405(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.377(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.378(3) . ?
C123 H123 0.9500 . ?
C211 C218 1.463(3) . ?
C212 C213 1.401(3) . ?
C212 C217 1.393(3) . ?
C213 C214 1.392(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.376(3) . ?
C215 H215 0.9500 . ?
C215 C216 1.394(3) . ?
C216 H216 0.9500 . ?
C216 C217 1.371(3) . ?
C217 H217 0.9500 . ?
C218 C219 1.417(3) . ?
C219 C220 1.401(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.375(3) . ?
C221 H221 0.9500 . ?
C221 C222 1.390(3) . ?
C222 H222 0.9500 . ?
C318 C319 1.405(3) . ?
C318 C323 1.401(3) . ?
C318 C311 1.327(11) . ?
C318 C411 1.576(8) . ?
C319 H319 0.9500 . ?
C319 C320 1.364(4) . ?
C320 H320 0.9500 . ?
C320 C321 1.372(4) . ?
C321 H321 0.9500 . ?
C321 C322 1.386(3) . ?
C322 H322 0.9500 . ?
C322 C323 1.396(3) . ?
C312 C313 1.401(12) . ?
C312 C317 1.400(11) . ?
C313 C314 1.377(7) . ?
C314 H314 0.9500 . ?
C314 C315 1.376(10) . ?
C315 H315 0.9500 . ?
C315 C316 1.398(14) . ?
C316 H316 0.9500 . ?
C316 C317 1.383(11) . ?
C317 H317 0.9500 . ?
C412 C413 1.399(9) . ?
C412 C417 1.393(8) . ?
C413 C414 1.397(9) . ?
C414 H414 0.9500 . ?
C414 C415 1.369(6) . ?
C415 H415 0.9500 . ?
C415 C416 1.387(9) . ?
C416 H416 0.9500 . ?
C416 C417 1.384(10) . ?
C417 H417 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C112 S1 C111 89.33(9) . . ?
C212 S2 C211 89.38(9) . . ?
C312 S3 C311 87.3(5) . . ?
C412 S4 C411 90.3(3) . . ?
N12 P11 N32 105.41(8) . . ?
N12 P11 C11 95.70(8) . . ?
N32 P11 C11 103.26(8) . . ?
N22 P12 N32 106.49(8) . . ?
N22 P12 C21 98.73(8) . . ?
N32 P12 C21 101.52(8) . . ?
C111 N11 C113 111.57(15) . . ?
P11 N12 H12 117.9(14) . . ?
C119 N12 P11 126.40(12) . . ?
C119 N12 H12 115.3(14) . . ?
C211 N21 C213 111.79(16) . . ?
P12 N22 H22 118.1(13) . . ?
C219 N22 P12 125.66(13) . . ?
C219 N22 H22 113.6(13) . . ?
P11 N32 P12 114.03(8) . . ?
C323 N32 P11 121.52(12) . . ?
C323 N32 P12 122.73(12) . . ?
C311 N31 C313 110.9(6) . . ?
C411 N41 C413 114.8(6) . . ?
C218 C01H H01H 118.9 . . ?
C222 C01H H01H 118.9 . . ?
C222 C01H C218 122.24(18) . . ?
C12 C11 P11 116.28(14) . . ?
C12 C11 C16 117.61(17) . . ?
C16 C11 P11 126.01(14) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 C11 121.26(19) . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.69(17) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.71(17) . . ?
C15 C16 H16 119.6 . . ?
C22 C21 P12 116.54(15) . . ?
C22 C21 C26 118.23(19) . . ?
C26 C21 P12 125.23(15) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
N11 C111 S1 114.56(13) . . ?
N11 C111 C118 124.72(15) . . ?
C118 C111 S1 120.71(13) . . ?
C113 C112 S1 109.76(13) . . ?
C117 C112 S1 129.53(16) . . ?
C117 C112 C113 120.69(19) . . ?
N11 C113 C112 114.76(17) . . ?
N11 C113 C114 125.02(17) . . ?
C114 C113 C112 120.21(17) . . ?
C113 C114 H114 120.6 . . ?
C115 C114 C113 118.75(19) . . ?
C115 C114 H114 120.6 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.5(2) . . ?
C116 C115 H115 119.8 . . ?
C115 C116 H116 119.2 . . ?
C117 C116 C115 121.58(18) . . ?
C117 C116 H116 119.2 . . ?
C112 C117 H117 120.9 . . ?
C116 C117 C112 118.26(19) . . ?
C116 C117 H117 120.9 . . ?
C119 C118 C111 121.38(16) . . ?
C123 C118 C111 119.73(16) . . ?
C123 C118 C119 118.87(16) . . ?
N12 C119 C118 120.59(15) . . ?
N12 C119 C120 121.18(16) . . ?
C120 C119 C118 118.22(16) . . ?
C119 C120 H120 119.4 . . ?
C121 C120 C119 121.22(17) . . ?
C121 C120 H120 119.4 . . ?
C120 C121 H121 119.6 . . ?
C120 C121 C122 120.79(17) . . ?
C122 C121 H121 119.6 . . ?
C121 C122 H122 120.6 . . ?
C123 C122 C121 118.86(17) . . ?
C123 C122 H122 120.6 . . ?
C118 C123 H123 119.0 . . ?
C122 C123 C118 122.00(17) . . ?
C122 C123 H123 119.0 . . ?
N21 C211 S2 114.51(14) . . ?
N21 C211 C218 124.87(17) . . ?
C218 C211 S2 120.62(14) . . ?
C213 C212 S2 109.68(14) . . ?
C217 C212 S2 129.37(18) . . ?
C217 C212 C213 121.0(2) . . ?
N21 C213 C212 114.61(18) . . ?
N21 C213 C214 125.22(18) . . ?
C214 C213 C212 120.17(18) . . ?
C213 C214 H214 120.8 . . ?
C215 C214 C213 118.5(2) . . ?
C215 C214 H214 120.8 . . ?
C214 C215 H215 119.5 . . ?
C214 C215 C216 120.9(2) . . ?
C216 C215 H215 119.5 . . ?
C215 C216 H216 119.2 . . ?
C217 C216 C215 121.5(2) . . ?
C217 C216 H216 119.2 . . ?
C212 C217 H217 121.0 . . ?
C216 C217 C212 117.9(2) . . ?
C216 C217 H217 121.0 . . ?
C01H C218 C211 119.23(17) . . ?
C01H C218 C219 118.89(18) . . ?
C219 C218 C211 121.87(16) . . ?
N22 C219 C218 120.68(17) . . ?
N22 C219 C220 121.33(17) . . ?
C220 C219 C218 117.96(17) . . ?
C219 C220 H220 119.2 . . ?
C221 C220 C219 121.58(18) . . ?
C221 C220 H220 119.2 . . ?
C220 C221 H221 119.6 . . ?
C220 C221 C222 120.74(19) . . ?
C222 C221 H221 119.6 . . ?
C01H C222 C221 118.59(18) . . ?
C01H C222 H222 120.7 . . ?
C221 C222 H222 120.7 . . ?
C319 C318 C411 116.1(4) . . ?
C323 C318 C319 117.7(2) . . ?
C323 C318 C411 126.2(4) . . ?
C311 C318 C319 118.5(5) . . ?
C311 C318 C323 123.7(5) . . ?
C318 C319 H319 119.0 . . ?
C320 C319 C318 122.0(3) . . ?
C320 C319 H319 119.0 . . ?
C319 C320 H320 119.9 . . ?
C319 C320 C321 120.2(2) . . ?
C321 C320 H320 119.9 . . ?
C320 C321 H321 120.1 . . ?
C320 C321 C322 119.7(3) . . ?
C322 C321 H321 120.1 . . ?
C321 C322 H322 119.7 . . ?
C321 C322 C323 120.7(3) . . ?
C323 C322 H322 119.7 . . ?
C318 C323 N32 122.71(19) . . ?
C322 C323 N32 117.6(2) . . ?
C322 C323 C318 119.72(19) . . ?
N31 C311 S3 118.4(8) . . ?
N31 C311 C318 127.0(9) . . ?
C318 C311 S3 114.2(7) . . ?
C313 C312 S3 109.1(7) . . ?
C317 C312 S3 128.8(9) . . ?
C317 C312 C313 122.0(10) . . ?
N31 C313 C312 114.3(6) . . ?
C314 C313 N31 126.4(5) . . ?
C314 C313 C312 119.2(7) . . ?
C313 C314 H314 120.4 . . ?
C315 C314 C313 119.2(7) . . ?
C315 C314 H314 120.4 . . ?
C314 C315 H315 119.1 . . ?
C314 C315 C316 121.8(10) . . ?
C316 C315 H315 119.1 . . ?
C315 C316 H316 120.0 . . ?
C317 C316 C315 120.0(10) . . ?
C317 C316 H316 120.0 . . ?
C312 C317 H317 121.1 . . ?
C316 C317 C312 117.7(9) . . ?
C316 C317 H317 121.1 . . ?
N41 C411 S4 110.7(6) . . ?
N41 C411 C318 125.7(7) . . ?
C318 C411 S4 123.6(6) . . ?
C413 C412 S4 109.9(5) . . ?
C417 C412 S4 128.3(5) . . ?
C417 C412 C413 121.6(6) . . ?
N41 C413 C412 114.3(7) . . ?
N41 C413 C414 126.2(7) . . ?
C414 C413 C412 119.4(7) . . ?
C413 C414 H414 120.6 . . ?
C415 C414 C413 118.8(6) . . ?
C415 C414 H414 120.6 . . ?
C414 C415 H415 119.2 . . ?
C414 C415 C416 121.5(5) . . ?
C416 C415 H415 119.2 . . ?
C415 C416 H416 119.5 . . ?
C417 C416 C415 121.0(7) . . ?
C417 C416 H416 119.5 . . ?
C412 C417 H417 121.2 . . ?
C416 C417 C412 117.6(8) . . ?
C416 C417 H417 121.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 N11 0.873(9) 1.941(15) 2.669(2) 139.9(18) . yes
N22 H22 N21 0.875(9) 1.956(15) 2.694(2) 141.2(18) . yes

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 C111 C118 C119 -177.64(13) . . . . ?
S1 C111 C118 C123 0.8(2) . . . . ?
S1 C112 C113 N11 0.6(2) . . . . ?
S1 C112 C113 C114 179.67(15) . . . . ?
S1 C112 C117 C116 -178.19(17) . . . . ?
S2 C211 C218 C01H 2.3(2) . . . . ?
S2 C211 C218 C219 -178.94(14) . . . . ?
S2 C212 C213 N21 -1.8(2) . . . . ?
S2 C212 C213 C214 178.42(15) . . . . ?
S2 C212 C217 C216 -178.38(16) . . . . ?
S3 C312 C313 N31 1.1(14) . . . . ?
S3 C312 C313 C314 177.5(6) . . . . ?
S3 C312 C317 C316 -174.3(14) . . . . ?
S4 C412 C413 N41 -0.6(12) . . . . ?
S4 C412 C413 C414 -176.8(9) . . . . ?
S4 C412 C417 C416 177.6(8) . . . . ?
P11 N12 C119 C118 171.44(13) . . . . ?
P11 N12 C119 C120 -7.7(3) . . . . ?
P11 N32 C323 C318 99.9(2) . . . . ?
P11 N32 C323 C322 -79.5(2) . . . . ?
P11 C11 C12 C13 -177.4(2) . . . . ?
P11 C11 C16 C15 178.15(14) . . . . ?
P12 N22 C219 C218 -168.99(14) . . . . ?
P12 N22 C219 C220 13.0(3) . . . . ?
P12 N32 C323 C318 -96.0(2) . . . . ?
P12 N32 C323 C322 84.6(2) . . . . ?
P12 C21 C22 C23 -179.3(2) . . . . ?
P12 C21 C26 C25 179.42(17) . . . . ?
N11 C111 C118 C119 1.3(3) . . . . ?
N11 C111 C118 C123 179.73(17) . . . . ?
N11 C113 C114 C115 177.47(18) . . . . ?
N12 P11 N32 P12 -107.89(10) . . . . ?
N12 P11 N32 C323 57.55(17) . . . . ?
N12 P11 C11 C12 133.98(17) . . . . ?
N12 P11 C11 C16 -42.32(17) . . . . ?
N12 C119 C120 C121 178.30(17) . . . . ?
N21 C211 C218 C01H -177.59(18) . . . . ?
N21 C211 C218 C219 1.1(3) . . . . ?
N21 C213 C214 C215 -179.27(19) . . . . ?
N22 P12 N32 P11 -125.58(10) . . . . ?
N22 P12 N32 C323 69.18(17) . . . . ?
N22 P12 C21 C22 155.97(16) . . . . ?
N22 P12 C21 C26 -23.06(19) . . . . ?
N22 C219 C220 C221 177.41(18) . . . . ?
N32 P11 N12 C119 96.68(16) . . . . ?
N32 P11 C11 C12 -118.69(16) . . . . ?
N32 P11 C11 C16 65.01(17) . . . . ?
N32 P12 N22 C219 105.43(16) . . . . ?
N32 P12 C21 C22 -95.10(17) . . . . ?
N32 P12 C21 C26 85.87(18) . . . . ?
N31 C313 C314 C315 173.9(10) . . . . ?
N41 C413 C414 C415 -175.8(10) . . . . ?
C01H C218 C219 N22 -176.84(17) . . . . ?
C01H C218 C219 C220 1.3(3) . . . . ?
C11 P11 N12 C119 -157.85(16) . . . . ?
C11 P11 N32 P12 152.27(9) . . . . ?
C11 P11 N32 C323 -42.29(17) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 -1.3(3) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
C21 P12 N22 C219 -149.73(15) . . . . ?
C21 P12 N32 P11 131.60(10) . . . . ?
C21 P12 N32 C323 -33.64(18) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C111 S1 C112 C113 -0.84(14) . . . . ?
C111 S1 C112 C117 177.8(2) . . . . ?
C111 N11 C113 C112 0.1(2) . . . . ?
C111 N11 C113 C114 -178.92(18) . . . . ?
C111 C118 C119 N12 -1.4(3) . . . . ?
C111 C118 C119 C120 177.72(16) . . . . ?
C111 C118 C123 C122 -177.39(17) . . . . ?
C112 S1 C111 N11 0.95(15) . . . . ?
C112 S1 C111 C118 -179.97(15) . . . . ?
C112 C113 C114 C115 -1.5(3) . . . . ?
C113 N11 C111 S1 -0.8(2) . . . . ?
C113 N11 C111 C118 -179.79(16) . . . . ?
C113 C112 C117 C116 0.3(3) . . . . ?
C113 C114 C115 C116 0.9(3) . . . . ?
C114 C115 C116 C117 0.4(3) . . . . ?
C115 C116 C117 C112 -0.9(3) . . . . ?
C117 C112 C113 N11 -178.13(18) . . . . ?
C117 C112 C113 C114 0.9(3) . . . . ?
C118 C119 C120 C121 -0.8(3) . . . . ?
C119 C118 C123 C122 1.0(3) . . . . ?
C119 C120 C121 C122 2.0(3) . . . . ?
C120 C121 C122 C123 -1.7(3) . . . . ?
C121 C122 C123 C118 0.1(3) . . . . ?
C123 C118 C119 N12 -179.82(16) . . . . ?
C123 C118 C119 C120 -0.7(2) . . . . ?
C211 S2 C212 C213 1.03(14) . . . . ?
C211 S2 C212 C217 -178.5(2) . . . . ?
C211 N21 C213 C212 1.8(2) . . . . ?
C211 N21 C213 C214 -178.45(18) . . . . ?
C211 C218 C219 N22 4.4(3) . . . . ?
C211 C218 C219 C220 -177.44(17) . . . . ?
C212 S2 C211 N21 -0.08(15) . . . . ?
C212 S2 C211 C218 179.98(16) . . . . ?
C212 C213 C214 C215 0.5(3) . . . . ?
C213 N21 C211 S2 -0.9(2) . . . . ?
C213 N21 C211 C218 179.01(17) . . . . ?
C213 C212 C217 C216 2.2(3) . . . . ?
C213 C214 C215 C216 0.8(3) . . . . ?
C214 C215 C216 C217 -0.7(3) . . . . ?
C215 C216 C217 C212 -0.8(3) . . . . ?
C217 C212 C213 N21 177.76(18) . . . . ?
C217 C212 C213 C214 -2.0(3) . . . . ?
C218 C01H C222 C221 0.4(3) . . . . ?
C218 C219 C220 C221 -0.7(3) . . . . ?
C219 C220 C221 C222 -0.1(3) . . . . ?
C220 C221 C222 C01H 0.3(3) . . . . ?
C222 C01H C218 C211 177.60(19) . . . . ?
C222 C01H C218 C219 -1.2(3) . . . . ?
C318 C319 C320 C321 0.1(4) . . . . ?
C319 C318 C323 N32 -179.57(18) . . . . ?
C319 C318 C323 C322 -0.2(3) . . . . ?
C319 C318 C311 S3 -9.0(5) . . . . ?
C319 C318 C311 N31 178.2(4) . . . . ?
C319 C318 C411 S4 165.0(3) . . . . ?
C319 C318 C411 N41 -16.5(5) . . . . ?
C319 C320 C321 C322 -0.2(4) . . . . ?
C320 C321 C322 C323 0.1(4) . . . . ?
C321 C322 C323 N32 179.53(19) . . . . ?
C321 C322 C323 C318 0.1(3) . . . . ?
C323 C318 C319 C320 0.1(3) . . . . ?
C323 C318 C311 S3 175.3(2) . . . . ?
C323 C318 C311 N31 2.6(7) . . . . ?
C323 C318 C411 S4 -16.8(5) . . . . ?
C323 C318 C411 N41 161.8(3) . . . . ?
C311 S3 C312 C313 -0.4(10) . . . . ?
C311 S3 C312 C317 175.2(16) . . . . ?
C311 N31 C313 C312 -1.4(10) . . . . ?
C311 N31 C313 C314 -177.5(5) . . . . ?
C311 C318 C319 C320 -175.8(4) . . . . ?
C311 C318 C323 N32 -3.9(4) . . . . ?
C311 C318 C323 C322 175.5(4) . . . . ?
C312 S3 C311 N31 -0.4(7) . . . . ?
C312 S3 C311 C318 -173.8(8) . . . . ?
C312 C313 C314 C315 -2.1(14) . . . . ?
C313 N31 C311 S3 1.1(5) . . . . ?
C313 N31 C311 C318 173.6(6) . . . . ?
C313 C312 C317 C316 1(2) . . . . ?
C313 C314 C315 C316 0(2) . . . . ?
C314 C315 C316 C317 2(2) . . . . ?
C315 C316 C317 C312 -3(2) . . . . ?
C317 C312 C313 N31 -174.9(11) . . . . ?
C317 C312 C313 C314 1.6(19) . . . . ?
C411 S4 C412 C413 0.6(7) . . . . ?
C411 S4 C412 C417 -176.2(8) . . . . ?
C411 N41 C413 C412 0.2(13) . . . . ?
C411 N41 C413 C414 176.2(10) . . . . ?
C411 C318 C319 C320 178.5(3) . . . . ?
C411 C318 C323 N32 2.2(4) . . . . ?
C411 C318 C323 C322 -178.4(3) . . . . ?
C412 S4 C411 N41 -0.5(3) . . . . ?
C412 S4 C411 C318 178.3(4) . . . . ?
C412 C413 C414 C415 0.0(15) . . . . ?
C413 N41 C411 S4 0.3(8) . . . . ?
C413 N41 C411 C318 -178.5(8) . . . . ?
C413 C412 C417 C416 1.1(16) . . . . ?
C413 C414 C415 C416 -1.7(11) . . . . ?
C414 C415 C416 C417 3.2(15) . . . . ?
C415 C416 C417 C412 -2.8(18) . . . . ?
C417 C412 C413 N41 176.5(9) . . . . ?
C417 C412 C413 C414 0.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_rk266a
_database_code_depnum_ccdc_archive 'CCDC 2099663'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H23 N4 P S2'
_chemical_formula_sum            'C32 H23 N4 P S2'
_chemical_formula_weight         558.63
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.8294(3)
_cell_length_b                   28.4993(8)
_cell_length_c                   7.9989(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2360(10)
_cell_angle_gamma                90
_cell_volume                     2653.75(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1137 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9544. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33626
_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         27.894
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5388
_reflns_number_total             6348
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.039
_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)+(0.0384P)²+1.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N12-H12 = N22-H22
 0.88 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C114(H114), C115(H115),
 C116(H116), C117(H117), C120(H120), C121(H121), C122(H122), C123(H123),
 C214(H214), C215(H215), C216(H216), C217(H217), C220(H220), C221(H221),
 C222(H222), C223(H223)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.02700(3) 0.51054(2) 0.74918(5) 0.02919(10) Uani 1 1 d . . . . .
S2 S 0.64604(3) 0.75407(2) 0.97359(5) 0.03154(10) Uani 1 1 d . . . . .
P1 P 0.44972(3) 0.57175(2) 0.56156(5) 0.02142(9) Uani 1 1 d . . . . .
N11 N 0.10308(10) 0.56668(4) 0.61358(16) 0.0257(3) Uani 1 1 d . . . . .
N12 N 0.33034(10) 0.55306(4) 0.63174(16) 0.0253(3) Uani 1 1 d D . . . .
H12 H 0.2656(10) 0.5675(6) 0.597(2) 0.030 Uiso 1 1 d DR . . . .
N21 N 0.66897(10) 0.67260(4) 0.83916(15) 0.0244(3) Uani 1 1 d . . . . .
N22 N 0.48593(10) 0.62444(4) 0.65725(16) 0.0250(3) Uani 1 1 d D . . . .
H22 H 0.5574(9) 0.6262(6) 0.708(2) 0.030 Uiso 1 1 d DR . . . .
C31 C 0.37853(12) 0.59086(5) 0.35002(18) 0.0234(3) Uani 1 1 d . . . . .
C32 C 0.42400(14) 0.62783(6) 0.2690(2) 0.0307(3) Uani 1 1 d . . . . .
H32 H 0.490001 0.644012 0.325730 0.037 Uiso 1 1 calc R . . . .
C33 C 0.37345(16) 0.64115(6) 0.1058(2) 0.0396(4) Uani 1 1 d . . . . .
H33 H 0.405043 0.666456 0.051981 0.047 Uiso 1 1 calc R . . . .
C34 C 0.27770(17) 0.61796(7) 0.0210(2) 0.0417(4) Uani 1 1 d . . . . .
H34 H 0.243369 0.627215 -0.090599 0.050 Uiso 1 1 calc R . . . .
C35 C 0.23254(16) 0.58134(7) 0.0997(2) 0.0395(4) Uani 1 1 d . . . . .
H35 H 0.166348 0.565387 0.042382 0.047 Uiso 1 1 calc R . . . .
C36 C 0.28290(14) 0.56752(6) 0.2622(2) 0.0312(3) Uani 1 1 d . . . . .
H36 H 0.251651 0.541764 0.314101 0.037 Uiso 1 1 calc R . . . .
C111 C 0.10740(12) 0.52899(5) 0.70770(17) 0.0218(3) Uani 1 1 d . . . . .
C112 C -0.09230(12) 0.55668(5) 0.62798(18) 0.0255(3) Uani 1 1 d . . . . .
C113 C -0.00863(12) 0.58304(5) 0.56570(19) 0.0257(3) Uani 1 1 d . . . . .
C114 C -0.04038(14) 0.62203(6) 0.4624(2) 0.0351(4) Uani 1 1 d . . . . .
H114 H 0.015741 0.640208 0.420243 0.042 Uiso 1 1 calc R . . . .
C115 C -0.15554(14) 0.63351(6) 0.4230(2) 0.0382(4) Uani 1 1 d . . . . .
H115 H -0.178834 0.659848 0.352476 0.046 Uiso 1 1 calc R . . . .
C116 C -0.23795(13) 0.60705(6) 0.4853(2) 0.0360(4) Uani 1 1 d . . . . .
H116 H -0.316506 0.615788 0.456476 0.043 Uiso 1 1 calc R . . . .
C117 C -0.20834(13) 0.56855(6) 0.5876(2) 0.0327(3) Uani 1 1 d . . . . .
H117 H -0.265098 0.550640 0.629311 0.039 Uiso 1 1 calc R . . . .
C118 C 0.21164(12) 0.50277(5) 0.77552(17) 0.0223(3) Uani 1 1 d . . . . .
C119 C 0.32035(12) 0.51495(5) 0.73667(17) 0.0212(3) Uani 1 1 d . . . . .
C120 C 0.41566(13) 0.48769(5) 0.80515(18) 0.0254(3) Uani 1 1 d . . . . .
H120 H 0.488610 0.495008 0.777898 0.030 Uiso 1 1 calc R . . . .
C121 C 0.40587(14) 0.45046(5) 0.9113(2) 0.0299(3) Uani 1 1 d . . . . .
H121 H 0.472085 0.432730 0.957437 0.036 Uiso 1 1 calc R . . . .
C122 C 0.29978(14) 0.43857(6) 0.9515(2) 0.0324(3) Uani 1 1 d . . . . .
H122 H 0.293194 0.413009 1.025335 0.039 Uiso 1 1 calc R . . . .
C123 C 0.20469(13) 0.46437(5) 0.88270(19) 0.0285(3) Uani 1 1 d . . . . .
H123 H 0.132053 0.455916 0.908589 0.034 Uiso 1 1 calc R . . . .
C211 C 0.59309(12) 0.70504(5) 0.85012(17) 0.0228(3) Uani 1 1 d . . . . .
C212 C 0.78041(13) 0.72825(5) 1.01319(19) 0.0276(3) Uani 1 1 d . . . . .
C213 C 0.77645(12) 0.68484(5) 0.92964(18) 0.0250(3) Uani 1 1 d . . . . .
C214 C 0.87637(13) 0.65821(6) 0.9403(2) 0.0329(3) Uani 1 1 d . . . . .
H214 H 0.875457 0.629058 0.882477 0.039 Uiso 1 1 calc R . . . .
C215 C 0.97671(14) 0.67507(6) 1.0367(2) 0.0388(4) Uani 1 1 d . . . . .
H215 H 1.045441 0.657310 1.044875 0.047 Uiso 1 1 calc R . . . .
C216 C 0.97846(14) 0.71779(7) 1.1220(2) 0.0388(4) Uani 1 1 d . . . . .
H216 H 1.048278 0.728236 1.189332 0.047 Uiso 1 1 calc R . . . .
C217 C 0.88162(14) 0.74522(6) 1.1113(2) 0.0358(4) Uani 1 1 d . . . . .
H217 H 0.883583 0.774517 1.168443 0.043 Uiso 1 1 calc R . . . .
C218 C 0.47224(12) 0.70376(5) 0.76807(18) 0.0231(3) Uani 1 1 d . . . . .
C219 C 0.42177(12) 0.66455(5) 0.67356(17) 0.0215(3) Uani 1 1 d . . . . .
C220 C 0.30498(12) 0.66740(5) 0.59972(19) 0.0259(3) Uani 1 1 d . . . . .
H220 H 0.269552 0.641551 0.535966 0.031 Uiso 1 1 calc R . . . .
C221 C 0.24059(13) 0.70677(6) 0.6175(2) 0.0306(3) Uani 1 1 d . . . . .
H221 H 0.161852 0.707699 0.565824 0.037 Uiso 1 1 calc R . . . .
C222 C 0.28951(14) 0.74503(6) 0.7101(2) 0.0361(4) Uani 1 1 d . . . . .
H222 H 0.245054 0.772180 0.722121 0.043 Uiso 1 1 calc R . . . .
C223 C 0.40369(13) 0.74299(6) 0.7845(2) 0.0314(3) Uani 1 1 d . . . . .
H223 H 0.437101 0.769064 0.849002 0.038 Uiso 1 1 calc R . . . .


_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 C111 1.7611(14) . ?
S1 C112 1.7318(16) . ?
S2 C211 1.7607(14) . ?
S2 C212 1.7290(16) . ?
P1 N12 1.6955(12) . ?
P1 N22 1.7052(13) . ?
P1 C31 1.8337(15) . ?
N11 C111 1.3075(19) . ?
N11 C113 1.3895(18) . ?
N12 H12 0.871(9) . ?
N12 C119 1.3903(18) . ?
N21 C211 1.3022(18) . ?
N21 C213 1.3910(18) . ?
N22 H22 0.871(9) . ?
N22 C219 1.3910(18) . ?
C31 C32 1.394(2) . ?
C31 C36 1.390(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(2) . ?
C36 H36 0.9500 . ?
C111 C118 1.461(2) . ?
C112 C113 1.403(2) . ?
C112 C117 1.395(2) . ?
C113 C114 1.396(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.382(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.393(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.376(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.4187(19) . ?
C118 C123 1.402(2) . ?
C119 C120 1.398(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.376(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.392(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.374(2) . ?
C123 H123 0.9500 . ?
C211 C218 1.464(2) . ?
C212 C213 1.403(2) . ?
C212 C217 1.396(2) . ?
C213 C214 1.395(2) . ?
C214 H214 0.9500 . ?
C214 C215 1.382(2) . ?
C215 H215 0.9500 . ?
C215 C216 1.394(3) . ?
C216 H216 0.9500 . ?
C216 C217 1.377(2) . ?
C217 H217 0.9500 . ?
C218 C219 1.420(2) . ?
C218 C223 1.401(2) . ?
C219 C220 1.405(2) . ?
C220 H220 0.9500 . ?
C220 C221 1.378(2) . ?
C221 H221 0.9500 . ?
C221 C222 1.385(2) . ?
C222 H222 0.9500 . ?
C222 C223 1.377(2) . ?
C223 H223 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C112 S1 C111 89.75(7) . . ?
C212 S2 C211 89.36(7) . . ?
N12 P1 N22 106.60(6) . . ?
N12 P1 C31 97.23(6) . . ?
N22 P1 C31 100.97(6) . . ?
C111 N11 C113 111.86(12) . . ?
P1 N12 H12 118.9(12) . . ?
C119 N12 P1 127.63(10) . . ?
C119 N12 H12 113.5(12) . . ?
C211 N21 C213 111.36(12) . . ?
P1 N22 H22 113.9(12) . . ?
C219 N22 P1 131.91(10) . . ?
C219 N22 H22 114.2(12) . . ?
C32 C31 P1 120.11(12) . . ?
C36 C31 P1 121.56(11) . . ?
C36 C31 C32 118.22(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.43(16) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.64(16) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.33(16) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.50(17) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.87(16) . . ?
C35 C36 H36 119.6 . . ?
N11 C111 S1 114.18(10) . . ?
N11 C111 C118 125.30(13) . . ?
C118 C111 S1 120.52(10) . . ?
C113 C112 S1 109.44(11) . . ?
C117 C112 S1 129.54(13) . . ?
C117 C112 C113 121.01(15) . . ?
N11 C113 C112 114.77(13) . . ?
N11 C113 C114 124.96(14) . . ?
C114 C113 C112 120.27(14) . . ?
C113 C114 H114 120.8 . . ?
C115 C114 C113 118.30(16) . . ?
C115 C114 H114 120.8 . . ?
C114 C115 H115 119.5 . . ?
C114 C115 C116 120.97(16) . . ?
C116 C115 H115 119.5 . . ?
C115 C116 H116 119.2 . . ?
C117 C116 C115 121.59(15) . . ?
C117 C116 H116 119.2 . . ?
C112 C117 H117 121.1 . . ?
C116 C117 C112 117.86(15) . . ?
C116 C117 H117 121.1 . . ?
C119 C118 C111 122.10(13) . . ?
C123 C118 C111 119.28(13) . . ?
C123 C118 C119 118.63(13) . . ?
N12 C119 C118 120.07(12) . . ?
N12 C119 C120 121.42(13) . . ?
C120 C119 C118 118.51(13) . . ?
C119 C120 H120 119.4 . . ?
C121 C120 C119 121.30(14) . . ?
C121 C120 H120 119.4 . . ?
C120 C121 H121 119.7 . . ?
C120 C121 C122 120.55(14) . . ?
C122 C121 H121 119.7 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.01(14) . . ?
C123 C122 H122 120.5 . . ?
C118 C123 H123 119.0 . . ?
C122 C123 C118 121.98(14) . . ?
C122 C123 H123 119.0 . . ?
N21 C211 S2 114.86(11) . . ?
N21 C211 C218 125.60(13) . . ?
C218 C211 S2 119.54(10) . . ?
C213 C212 S2 109.65(11) . . ?
C217 C212 S2 128.61(13) . . ?
C217 C212 C213 121.74(15) . . ?
N21 C213 C212 114.77(13) . . ?
N21 C213 C214 125.57(14) . . ?
C214 C213 C212 119.65(14) . . ?
C213 C214 H214 120.7 . . ?
C215 C214 C213 118.66(16) . . ?
C215 C214 H214 120.7 . . ?
C214 C215 H215 119.6 . . ?
C214 C215 C216 120.89(16) . . ?
C216 C215 H215 119.6 . . ?
C215 C216 H216 119.1 . . ?
C217 C216 C215 121.70(16) . . ?
C217 C216 H216 119.1 . . ?
C212 C217 H217 121.3 . . ?
C216 C217 C212 117.32(16) . . ?
C216 C217 H217 121.3 . . ?
C219 C218 C211 122.89(13) . . ?
C223 C218 C211 118.27(13) . . ?
C223 C218 C219 118.83(13) . . ?
N22 C219 C218 120.79(12) . . ?
N22 C219 C220 121.34(13) . . ?
C220 C219 C218 117.86(13) . . ?
C219 C220 H220 119.2 . . ?
C221 C220 C219 121.60(14) . . ?
C221 C220 H220 119.2 . . ?
C220 C221 H221 119.7 . . ?
C220 C221 C222 120.67(14) . . ?
C222 C221 H221 119.7 . . ?
C221 C222 H222 120.6 . . ?
C223 C222 C221 118.82(15) . . ?
C223 C222 H222 120.6 . . ?
C218 C223 H223 118.9 . . ?
C222 C223 C218 122.21(15) . . ?
C222 C223 H223 118.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 N11 0.871(9) 1.950(13) 2.6944(17) 142.6(16) . yes
N22 H22 N21 0.871(9) 2.025(13) 2.7513(17) 140.1(16) . yes

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 C111 C118 C119 176.25(11) . . . . ?
S1 C111 C118 C123 -3.88(18) . . . . ?
S1 C112 C113 N11 0.06(16) . . . . ?
S1 C112 C113 C114 179.32(13) . . . . ?
S1 C112 C117 C116 -178.94(12) . . . . ?
S2 C211 C218 C219 -176.80(11) . . . . ?
S2 C211 C218 C223 2.98(19) . . . . ?
S2 C212 C213 N21 -0.80(16) . . . . ?
S2 C212 C213 C214 178.40(12) . . . . ?
S2 C212 C217 C216 -179.58(13) . . . . ?
P1 N12 C119 C118 -176.54(11) . . . . ?
P1 N12 C119 C120 3.0(2) . . . . ?
P1 N22 C219 C218 176.99(11) . . . . ?
P1 N22 C219 C220 -2.0(2) . . . . ?
P1 C31 C32 C33 177.18(12) . . . . ?
P1 C31 C36 C35 -177.63(13) . . . . ?
N11 C111 C118 C119 -3.4(2) . . . . ?
N11 C111 C118 C123 176.49(14) . . . . ?
N11 C113 C114 C115 178.77(15) . . . . ?
N12 P1 N22 C219 -49.40(15) . . . . ?
N12 P1 C31 C32 149.72(12) . . . . ?
N12 P1 C31 C36 -34.16(13) . . . . ?
N12 C119 C120 C121 178.91(14) . . . . ?
N21 C211 C218 C219 4.1(2) . . . . ?
N21 C211 C218 C223 -176.11(15) . . . . ?
N21 C213 C214 C215 -179.55(15) . . . . ?
N22 P1 N12 C119 -111.97(13) . . . . ?
N22 P1 C31 C32 41.18(13) . . . . ?
N22 P1 C31 C36 -142.70(12) . . . . ?
N22 C219 C220 C221 179.04(14) . . . . ?
C31 P1 N12 C119 144.26(13) . . . . ?
C31 P1 N22 C219 51.65(15) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C32 C31 C36 C35 -1.4(2) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 1.2(3) . . . . ?
C36 C31 C32 C33 0.9(2) . . . . ?
C111 S1 C112 C113 -0.48(11) . . . . ?
C111 S1 C112 C117 178.32(15) . . . . ?
C111 N11 C113 C112 0.58(19) . . . . ?
C111 N11 C113 C114 -178.64(15) . . . . ?
C111 C118 C119 N12 0.3(2) . . . . ?
C111 C118 C119 C120 -179.24(13) . . . . ?
C111 C118 C123 C122 -179.48(14) . . . . ?
C112 S1 C111 N11 0.85(12) . . . . ?
C112 S1 C111 C118 -178.82(12) . . . . ?
C112 C113 C114 C115 -0.4(2) . . . . ?
C113 N11 C111 S1 -0.95(16) . . . . ?
C113 N11 C111 C118 178.70(13) . . . . ?
C113 C112 C117 C116 -0.3(2) . . . . ?
C113 C114 C115 C116 0.3(3) . . . . ?
C114 C115 C116 C117 -0.2(3) . . . . ?
C115 C116 C117 C112 0.1(2) . . . . ?
C117 C112 C113 N11 -178.86(14) . . . . ?
C117 C112 C113 C114 0.4(2) . . . . ?
C118 C119 C120 C121 -1.5(2) . . . . ?
C119 C118 C123 C122 0.4(2) . . . . ?
C119 C120 C121 C122 0.9(2) . . . . ?
C120 C121 C122 C123 0.4(2) . . . . ?
C121 C122 C123 C118 -1.1(2) . . . . ?
C123 C118 C119 N12 -179.54(13) . . . . ?
C123 C118 C119 C120 0.9(2) . . . . ?
C211 S2 C212 C213 0.57(12) . . . . ?
C211 S2 C212 C217 -179.28(16) . . . . ?
C211 N21 C213 C212 0.61(18) . . . . ?
C211 N21 C213 C214 -178.53(15) . . . . ?
C211 C218 C219 N22 1.3(2) . . . . ?
C211 C218 C219 C220 -179.70(13) . . . . ?
C211 C218 C223 C222 179.33(15) . . . . ?
C212 S2 C211 N21 -0.26(12) . . . . ?
C212 S2 C211 C218 -179.45(12) . . . . ?
C212 C213 C214 C215 1.4(2) . . . . ?
C213 N21 C211 S2 -0.14(16) . . . . ?
C213 N21 C211 C218 178.98(13) . . . . ?
C213 C212 C217 C216 0.6(2) . . . . ?
C213 C214 C215 C216 0.1(3) . . . . ?
C214 C215 C216 C217 -1.3(3) . . . . ?
C215 C216 C217 C212 0.9(3) . . . . ?
C217 C212 C213 N21 179.07(14) . . . . ?
C217 C212 C213 C214 -1.7(2) . . . . ?
C218 C219 C220 C221 0.0(2) . . . . ?
C219 C218 C223 C222 -0.9(2) . . . . ?
C219 C220 C221 C222 -0.2(2) . . . . ?
C220 C221 C222 C223 -0.1(3) . . . . ?
C221 C222 C223 C218 0.7(3) . . . . ?
C223 C218 C219 N22 -178.52(13) . . . . ?
C223 C218 C219 C220 0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
