# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2251027'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 N2 P S'
_chemical_formula_sum            'C25 H16 N2 P S'
_chemical_formula_weight         407.43
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.400(3)
_cell_length_b                   9.1777(9)
_cell_length_c                   17.2567(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.615(4)
_cell_angle_gamma                90
_cell_volume                     4809.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      57.21
_cell_measurement_theta_min      4.89
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1646 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.6335.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29209
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.225
_diffrn_reflns_theta_min         4.889
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3512
_reflns_number_total             4991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.041
_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)+(0.0827P)²+24.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2324
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C29(H00H), C31(H00M), C33(H00P), C35(H00S), C24(H00T), C39(H010), C32(H011),
 C41(H012), C36(H016), C43(H017), C40(H01B), C45(H01E), C44(H01F), C47(H01G),
 C48(H01H), C50(H01K)
;
_atom_sites_solution_hydrogens   geom
_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
S2 S 0.62838(4) 0.64854(12) 0.66677(6) 0.0421(3) Uani 1 1 d . . . . .
P2 P 0.66105(4) 0.51706(12) 0.60479(6) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.64172(11) 0.3442(4) 0.59881(18) 0.0340(8) Uani 1 1 d . . . . .
N4 N 0.66458(11) 0.5617(4) 0.50995(18) 0.0332(8) Uani 1 1 d . . . . .
C25 C 0.70990(14) 0.2459(5) 0.5382(2) 0.0341(9) Uani 1 1 d . . . . .
C13 C 0.71671(14) 0.4975(4) 0.6418(2) 0.0326(9) Uani 1 1 d . . . . .
C27 C 0.68490(14) 0.4653(5) 0.4576(2) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.71704(14) 0.3533(4) 0.4824(2) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.75747(13) 0.3556(5) 0.4458(2) 0.0335(9) Uani 1 1 d . . . . .
H00H H 0.762482 0.429697 0.408849 0.040 Uiso 1 1 calc R U . . .
C15 C 0.60113(13) 0.2871(5) 0.6218(2) 0.0343(10) Uani 1 1 d . . . . .
C31 C 0.64591(14) 0.1003(5) 0.5869(2) 0.0366(10) Uani 1 1 d . . . . .
H00M H 0.656688 0.004810 0.578106 0.044 Uiso 1 1 calc R U . . .
C16 C 0.66793(14) 0.2258(4) 0.5742(2) 0.0336(9) Uani 1 1 d . . . . .
C33 C 0.72533(15) 0.4049(5) 0.7047(2) 0.0402(11) Uani 1 1 d . . . . .
H00P H 0.702066 0.350551 0.725627 0.048 Uiso 1 1 calc R U . . .
C20 C 0.60376(14) 0.1348(5) 0.6159(2) 0.0379(10) Uani 1 1 d . . . . .
C35 C 0.67192(14) 0.5010(5) 0.3839(2) 0.0399(11) Uani 1 1 d . . . . .
H00S H 0.681414 0.454627 0.338326 0.048 Uiso 1 1 calc R U . . .
C24 C 0.56272(14) 0.3548(5) 0.6421(2) 0.0398(10) Uani 1 1 d . . . . .
H00T H 0.560682 0.457952 0.644472 0.048 Uiso 1 1 calc R U . . .
C37 C 0.64172(15) 0.6194(5) 0.3858(2) 0.0401(10) Uani 1 1 d . . . . .
C28 C 0.63679(14) 0.6567(5) 0.4642(2) 0.0349(9) Uani 1 1 d . . . . .
C39 C 0.60917(15) 0.7695(5) 0.4852(2) 0.0410(11) Uani 1 1 d . . . . .
H010 H 0.605707 0.793673 0.538112 0.049 Uiso 1 1 calc R U . . .
C32 C 0.61824(15) 0.6969(6) 0.3284(3) 0.0500(13) Uani 1 1 d . . . . .
H011 H 0.620812 0.671996 0.275392 0.060 Uiso 1 1 calc R U . . .
C41 C 0.56786(15) 0.0493(5) 0.6338(2) 0.0432(11) Uani 1 1 d . . . . .
H012 H 0.569425 -0.053910 0.631202 0.052 Uiso 1 1 calc R U . . .
C36 C 0.52998(15) 0.1177(6) 0.6554(2) 0.0467(12) Uani 1 1 d . . . . .
H016 H 0.505267 0.060575 0.668144 0.056 Uiso 1 1 calc R U . . .
C43 C 0.52730(15) 0.2671(6) 0.6587(2) 0.0436(11) Uani 1 1 d . . . . .
H017 H 0.500540 0.311177 0.672833 0.052 Uiso 1 1 calc R U . . .
C40 C 0.75087(16) 0.5768(5) 0.6119(3) 0.0438(11) Uani 1 1 d . . . . .
H01B H 0.745172 0.641069 0.569512 0.053 Uiso 1 1 calc R U . . .
C45 C 0.58694(16) 0.8452(6) 0.4262(3) 0.0486(12) Uani 1 1 d . . . . .
H01E H 0.568177 0.923505 0.439018 0.058 Uiso 1 1 calc R U . . .
C44 C 0.80187(17) 0.4714(6) 0.7064(3) 0.0526(13) Uani 1 1 d . . . . .
H01F H 0.830967 0.463424 0.728519 0.063 Uiso 1 1 calc R U . . .
C47 C 0.76792(16) 0.3919(6) 0.7369(3) 0.0487(12) Uani 1 1 d . . . . .
H01G H 0.773754 0.328639 0.779739 0.058 Uiso 1 1 calc R U . . .
C48 C 0.59132(17) 0.8097(6) 0.3485(3) 0.0543(13) Uani 1 1 d . . . . .
H01H H 0.575637 0.863604 0.309170 0.065 Uiso 1 1 calc R U . . .
C50 C 0.79318(17) 0.5624(6) 0.6437(3) 0.0554(13) Uani 1 1 d . . . . .
H01K H 0.816531 0.615484 0.622248 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 P2 1.9191(14) . ?
P2 N2 1.693(4) . ?
P2 N4 1.695(3) . ?
P2 C13 1.790(4) . ?
N2 C15 1.414(5) . ?
N2 C16 1.424(5) . ?
N4 C27 1.425(5) . ?
N4 C28 1.428(5) . ?
C25 C8 1.402(6) . ?
C25 C29 1.379(6) 7_656 ?
C25 C16 1.456(5) . ?
C13 C33 1.394(6) . ?
C13 C40 1.386(6) . ?
C27 C8 1.468(6) . ?
C27 C35 1.355(6) . ?
C8 C29 1.407(5) . ?
C29 H00H 0.9500 . ?
C15 C20 1.404(6) . ?
C15 C24 1.382(6) . ?
C31 H00M 0.9500 . ?
C31 C16 1.356(6) . ?
C31 C20 1.432(5) . ?
C33 H00P 0.9500 . ?
C33 C47 1.390(7) . ?
C20 C41 1.390(6) . ?
C35 H00S 0.9500 . ?
C35 C37 1.424(6) . ?
C24 H00T 0.9500 . ?
C24 C43 1.385(6) . ?
C37 C28 1.410(5) . ?
C37 C32 1.390(7) . ?
C28 C39 1.392(6) . ?
C39 H010 0.9500 . ?
C39 C45 1.383(7) . ?
C32 H011 0.9500 . ?
C32 C48 1.373(7) . ?
C41 H012 0.9500 . ?
C41 C36 1.378(6) . ?
C36 H016 0.9500 . ?
C36 C43 1.375(7) . ?
C43 H017 0.9500 . ?
C40 H01B 0.9500 . ?
C40 C50 1.381(7) . ?
C45 H01E 0.9500 . ?
C45 C48 1.393(7) . ?
C44 H01F 0.9500 . ?
C44 C47 1.387(7) . ?
C44 C50 1.383(7) . ?
C47 H01G 0.9500 . ?
C48 H01H 0.9500 . ?
C50 H01K 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 P2 S2 115.86(12) . . ?
N2 P2 N4 101.80(17) . . ?
N2 P2 C13 104.33(19) . . ?
N4 P2 S2 116.33(13) . . ?
N4 P2 C13 105.55(17) . . ?
C13 P2 S2 111.65(13) . . ?
C15 N2 P2 129.4(3) . . ?
C15 N2 C16 108.0(3) . . ?
C16 N2 P2 122.4(3) . . ?
C27 N4 P2 120.7(3) . . ?
C27 N4 C28 106.9(3) . . ?
C28 N4 P2 128.3(3) . . ?
C8 C25 C16 123.2(4) . . ?
C29 C25 C8 118.7(4) 7_656 . ?
C29 C25 C16 117.8(4) 7_656 . ?
C33 C13 P2 118.7(3) . . ?
C40 C13 P2 121.8(3) . . ?
C40 C13 C33 119.5(4) . . ?
N4 C27 C8 123.5(4) . . ?
C35 C27 N4 109.2(4) . . ?
C35 C27 C8 127.2(3) . . ?
C25 C8 C27 124.8(3) . . ?
C25 C8 C29 118.9(4) . . ?
C29 C8 C27 116.3(3) . . ?
C25 C29 C8 122.4(4) 7_656 . ?
C25 C29 H00H 118.8 7_656 . ?
C8 C29 H00H 118.8 . . ?
C20 C15 N2 107.2(3) . . ?
C24 C15 N2 131.5(4) . . ?
C24 C15 C20 121.2(4) . . ?
C16 C31 H00M 125.5 . . ?
C16 C31 C20 109.0(4) . . ?
C20 C31 H00M 125.5 . . ?
N2 C16 C25 123.0(4) . . ?
C31 C16 N2 108.2(3) . . ?
C31 C16 C25 128.7(4) . . ?
C13 C33 H00P 119.9 . . ?
C47 C33 C13 120.1(4) . . ?
C47 C33 H00P 119.9 . . ?
C15 C20 C31 107.5(4) . . ?
C41 C20 C15 119.9(4) . . ?
C41 C20 C31 132.6(4) . . ?
C27 C35 H00S 125.6 . . ?
C27 C35 C37 108.9(3) . . ?
C37 C35 H00S 125.6 . . ?
C15 C24 H00T 121.1 . . ?
C15 C24 C43 117.7(4) . . ?
C43 C24 H00T 121.1 . . ?
C28 C37 C35 107.7(4) . . ?
C32 C37 C35 133.3(4) . . ?
C32 C37 C28 119.0(4) . . ?
C37 C28 N4 107.2(4) . . ?
C39 C28 N4 131.2(4) . . ?
C39 C28 C37 121.5(4) . . ?
C28 C39 H010 121.3 . . ?
C45 C39 C28 117.5(4) . . ?
C45 C39 H010 121.3 . . ?
C37 C32 H011 120.0 . . ?
C48 C32 C37 120.0(4) . . ?
C48 C32 H011 120.0 . . ?
C20 C41 H012 120.7 . . ?
C36 C41 C20 118.5(5) . . ?
C36 C41 H012 120.7 . . ?
C41 C36 H016 119.4 . . ?
C43 C36 C41 121.1(4) . . ?
C43 C36 H016 119.4 . . ?
C24 C43 H017 119.3 . . ?
C36 C43 C24 121.5(4) . . ?
C36 C43 H017 119.3 . . ?
C13 C40 H01B 119.9 . . ?
C50 C40 C13 120.1(4) . . ?
C50 C40 H01B 119.9 . . ?
C39 C45 H01E 119.1 . . ?
C39 C45 C48 121.8(5) . . ?
C48 C45 H01E 119.1 . . ?
C47 C44 H01F 120.1 . . ?
C50 C44 H01F 120.1 . . ?
C50 C44 C47 119.7(5) . . ?
C33 C47 H01G 120.1 . . ?
C44 C47 C33 119.9(5) . . ?
C44 C47 H01G 120.1 . . ?
C32 C48 C45 120.2(5) . . ?
C32 C48 H01H 119.9 . . ?
C45 C48 H01H 119.9 . . ?
C40 C50 C44 120.6(5) . . ?
C40 C50 H01K 119.7 . . ?
C44 C50 H01K 119.7 . . ?

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 P2 N2 C15 11.8(4) . . . . ?
S2 P2 N2 C16 -162.2(3) . . . . ?
S2 P2 N4 C27 -174.7(3) . . . . ?
S2 P2 N4 C28 -20.5(4) . . . . ?
S2 P2 C13 C33 79.8(3) . . . . ?
S2 P2 C13 C40 -97.2(3) . . . . ?
P2 N2 C15 C20 -171.0(3) . . . . ?
P2 N2 C15 C24 13.4(7) . . . . ?
P2 N2 C16 C25 -12.2(6) . . . . ?
P2 N2 C16 C31 170.7(3) . . . . ?
P2 N4 C27 C8 -22.8(5) . . . . ?
P2 N4 C27 C35 161.1(3) . . . . ?
P2 N4 C28 C37 -158.6(3) . . . . ?
P2 N4 C28 C39 22.2(7) . . . . ?
P2 C13 C33 C47 -177.3(3) . . . . ?
P2 C13 C40 C50 177.8(4) . . . . ?
N2 P2 N4 C27 -47.8(4) . . . . ?
N2 P2 N4 C28 106.4(4) . . . . ?
N2 P2 C13 C33 -46.0(3) . . . . ?
N2 P2 C13 C40 137.0(3) . . . . ?
N2 C15 C20 C31 -1.7(5) . . . . ?
N2 C15 C20 C41 -178.9(4) . . . . ?
N2 C15 C24 C43 177.1(4) . . . . ?
N4 P2 N2 C15 -115.5(4) . . . . ?
N4 P2 N2 C16 70.6(3) . . . . ?
N4 P2 C13 C33 -152.9(3) . . . . ?
N4 P2 C13 C40 30.1(4) . . . . ?
N4 C27 C8 C25 54.4(6) . . . . ?
N4 C27 C8 C29 -126.4(4) . . . . ?
N4 C27 C35 C37 -1.6(5) . . . . ?
N4 C28 C39 C45 178.4(4) . . . . ?
C25 C8 C29 C25 1.3(7) . . . 7_656 ?
C13 P2 N2 C15 134.9(4) . . . . ?
C13 P2 N2 C16 -39.0(3) . . . . ?
C13 P2 N4 C27 60.9(4) . . . . ?
C13 P2 N4 C28 -144.9(4) . . . . ?
C13 C33 C47 C44 0.1(7) . . . . ?
C13 C40 C50 C44 -1.3(8) . . . . ?
C27 N4 C28 C37 -1.7(4) . . . . ?
C27 N4 C28 C39 179.2(4) . . . . ?
C27 C8 C29 C25 -178.0(4) . . . 7_656 ?
C27 C35 C37 C28 0.5(5) . . . . ?
C27 C35 C37 C32 -179.2(5) . . . . ?
C8 C25 C16 N2 -41.8(6) . . . . ?
C8 C25 C16 C31 134.7(5) . . . . ?
C8 C27 C35 C37 -177.5(4) . . . . ?
C29 C25 C8 C27 178.0(4) 7_656 . . . ?
C29 C25 C8 C29 -1.3(7) 7_656 . . . ?
C29 C25 C16 N2 145.2(4) 7_656 . . . ?
C29 C25 C16 C31 -38.3(7) 7_656 . . . ?
C15 N2 C16 C25 172.7(4) . . . . ?
C15 N2 C16 C31 -4.4(5) . . . . ?
C15 C20 C41 C36 1.4(7) . . . . ?
C15 C24 C43 C36 0.0(7) . . . . ?
C31 C20 C41 C36 -175.0(5) . . . . ?
C16 N2 C15 C20 3.7(4) . . . . ?
C16 N2 C15 C24 -171.9(4) . . . . ?
C16 C25 C8 C27 5.0(7) . . . . ?
C16 C25 C8 C29 -174.3(4) . . . . ?
C16 C31 C20 C15 -1.1(5) . . . . ?
C16 C31 C20 C41 175.7(5) . . . . ?
C33 C13 C40 C50 0.9(6) . . . . ?
C20 C15 C24 C43 2.0(6) . . . . ?
C20 C31 C16 N2 3.4(5) . . . . ?
C20 C31 C16 C25 -173.6(4) . . . . ?
C20 C41 C36 C43 0.5(7) . . . . ?
C35 C27 C8 C25 -130.3(5) . . . . ?
C35 C27 C8 C29 49.0(6) . . . . ?
C35 C37 C28 N4 0.7(5) . . . . ?
C35 C37 C28 C39 180.0(4) . . . . ?
C35 C37 C32 C48 -179.2(5) . . . . ?
C24 C15 C20 C31 174.5(4) . . . . ?
C24 C15 C20 C41 -2.7(6) . . . . ?
C37 C28 C39 C45 -0.7(7) . . . . ?
C37 C32 C48 C45 -1.0(8) . . . . ?
C28 N4 C27 C8 178.1(4) . . . . ?
C28 N4 C27 C35 2.0(5) . . . . ?
C28 C37 C32 C48 1.1(7) . . . . ?
C28 C39 C45 C48 0.8(7) . . . . ?
C39 C45 C48 C32 0.0(8) . . . . ?
C32 C37 C28 N4 -179.5(4) . . . . ?
C32 C37 C28 C39 -0.3(7) . . . . ?
C41 C36 C43 C24 -1.2(7) . . . . ?
C40 C13 C33 C47 -0.3(6) . . . . ?
C47 C44 C50 C40 1.1(8) . . . . ?
C50 C44 C47 C33 -0.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 256 electrons were 
found in a volume of 1224Å³ in 1 voids per unit cell. 
This is consistent with the presence of 0.8[C4H8O] per Formula Unit 
which account for 256 electrons per unit cell. However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (256e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.647 -0.792 612.2 128.4 ?
2 0.500 0.139 -0.451 612.2 128.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_bz2psd2_0m
_database_code_depnum_ccdc_archive 'CCDC 2251028'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 N4 P2 S2'
_chemical_formula_sum            'C50 H32 N4 P2 S2'
_chemical_formula_weight         814.85
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.4279(13)
_cell_length_b                   24.5056(13)
_cell_length_c                   16.8462(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.755(2)
_cell_angle_gamma                90
_cell_volume                     8782.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.58
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.1239.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.569
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                7891
_reflns_number_total             8960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.065
_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)+(0.1452P)²+1.1024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00O(H00O), C00Q(H00Q), C00S(H00S),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01O(H01O)
;
_atom_sites_solution_hydrogens   geom
_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
P001 P 0.40928(2) 0.65491(2) 0.48549(3) 0.04449(15) Uani 1 1 d . . . . .
S002 S 0.47793(2) 0.68228(2) 0.58741(3) 0.05214(16) Uani 1 1 d . . . . .
P003 P 0.10416(2) 0.64665(2) 0.00637(3) 0.04753(16) Uani 1 1 d . . . . .
S004 S 0.03900(3) 0.67247(3) -0.10045(3) 0.05841(17) Uani 1 1 d . . . . .
N005 N 0.35325(8) 0.62033(7) 0.50514(10) 0.0457(3) Uani 1 1 d . . . . .
N006 N 0.42973(8) 0.61022(7) 0.42545(10) 0.0450(3) Uani 1 1 d . . . . .
N007 N 0.15896(8) 0.60547(7) -0.00424(10) 0.0464(4) Uani 1 1 d . . . . .
N008 N 0.07911(8) 0.60893(8) 0.07009(11) 0.0512(4) Uani 1 1 d . . . . .
C009 C 0.21278(9) 0.58435(9) 0.06649(13) 0.0473(4) Uani 1 1 d . . . . .
C00A C 0.48872(9) 0.58436(8) 0.44678(12) 0.0452(4) Uani 1 1 d . . . . .
C00B C 0.22991(9) 0.59423(8) 0.16037(13) 0.0454(4) Uani 1 1 d . . . . .
C00C C 0.29343(9) 0.60543(8) 0.43978(13) 0.0461(4) Uani 1 1 d . . . . .
C00D C 0.27559(9) 0.60542(8) 0.34491(13) 0.0452(4) Uani 1 1 d . . . . .
C00E C 0.18715(9) 0.60032(8) 0.19913(13) 0.0453(4) Uani 1 1 d . . . . .
C00F C 0.38463(9) 0.58087(8) 0.35392(12) 0.0447(4) Uani 1 1 d . . . . .
C00G C 0.21187(9) 0.60859(8) 0.29000(13) 0.0465(4) Uani 1 1 d . . . . .
H00G H 0.183462 0.616811 0.315286 0.056 Uiso 1 1 calc R U . . .
C00H C 0.35215(10) 0.60990(8) 0.58735(12) 0.0466(4) Uani 1 1 d . . . . .
C00I C 0.29373(9) 0.59287(8) 0.21513(13) 0.0463(4) Uani 1 1 d . . . . .
H00I H 0.322642 0.590063 0.189178 0.056 Uiso 1 1 calc R U . . .
C00J C 0.24793(10) 0.55586(9) 0.03390(13) 0.0503(4) Uani 1 1 d . . . . .
H00J H 0.286314 0.537710 0.067799 0.060 Uiso 1 1 calc R U . . .
C00K C 0.16259(10) 0.58812(9) -0.08265(13) 0.0488(4) Uani 1 1 d . . . . .
C00L C 0.11904(9) 0.59070(8) 0.15464(13) 0.0471(4) Uani 1 1 d . . . . .
C00M C 0.36788(10) 0.70931(8) 0.41324(14) 0.0502(4) Uani 1 1 d . . . . .
C00N C 0.31779(9) 0.59541(8) 0.30654(13) 0.0446(4) Uani 1 1 d . . . . .
C00O C 0.54937(10) 0.59888(9) 0.50561(14) 0.0524(5) Uani 1 1 d . . . . .
H00O H 0.556658 0.630378 0.541422 0.063 Uiso 1 1 calc R U . . .
C00P C 0.47858(10) 0.53966(8) 0.39041(13) 0.0480(4) Uani 1 1 d . . . . .
C00Q C 0.41331(10) 0.53897(8) 0.33298(13) 0.0494(4) Uani 1 1 d . . . . .
H00Q H 0.393278 0.513292 0.287485 0.059 Uiso 1 1 calc R U . . .
C00R C 0.02251(10) 0.55584(9) 0.12169(14) 0.0519(4) Uani 1 1 d . . . . .
C00S C 0.39890(10) 0.61343(9) 0.67271(13) 0.0517(4) Uani 1 1 d . . . . .
H00S H 0.439866 0.626182 0.683946 0.062 Uiso 1 1 calc R U . . .
C00T C 0.21813(10) 0.55749(9) -0.05910(13) 0.0497(4) Uani 1 1 d . . . . .
C00U C 0.29196(10) 0.59032(9) 0.57166(13) 0.0495(4) Uani 1 1 d . . . . .
C00V C 0.25638(10) 0.58822(9) 0.47889(13) 0.0503(4) Uani 1 1 d . . . . .
H00V H 0.213895 0.576704 0.449542 0.060 Uiso 1 1 calc R U . . .
C00W C 0.32364(11) 0.57895(9) 0.72547(14) 0.0547(5) Uani 1 1 d . . . . .
H00W H 0.314573 0.568969 0.773468 0.066 Uiso 1 1 calc R U . . .
C00X C 0.19325(11) 0.54176(9) -0.21012(14) 0.0562(5) Uani 1 1 d . . . . .
H00X H 0.203156 0.526692 -0.254771 0.067 Uiso 1 1 calc R U . . .
C00Y C 0.52908(10) 0.50635(9) 0.39664(15) 0.0536(5) Uani 1 1 d . . . . .
H00Y H 0.522357 0.475317 0.360014 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.01874(10) 0.58658(10) 0.04999(14) 0.0538(5) Uani 1 1 d . . . . .
C010 C 0.14869(11) 0.70224(9) 0.07258(14) 0.0547(5) Uani 1 1 d . . . . .
C011 C 0.38356(11) 0.59776(9) 0.74025(13) 0.0541(5) Uani 1 1 d . . . . .
H011 H 0.414804 0.599851 0.798617 0.065 Uiso 1 1 calc R U . . .
C012 C 0.23335(11) 0.53420(9) -0.12406(14) 0.0534(5) Uani 1 1 d . . . . .
H012 H 0.270817 0.513553 -0.108549 0.064 Uiso 1 1 calc R U . . .
C013 C 0.59868(10) 0.56576(10) 0.51001(15) 0.0555(5) Uani 1 1 d . . . . .
H013 H 0.640298 0.574673 0.550045 0.067 Uiso 1 1 calc R U . . .
C014 C 0.58869(10) 0.51974(9) 0.45718(15) 0.0542(5) Uani 1 1 d . . . . .
H014 H 0.623299 0.497338 0.462916 0.065 Uiso 1 1 calc R U . . .
C015 C 0.39515(11) 0.73303(10) 0.36196(16) 0.0596(5) Uani 1 1 d . . . . .
H015 H 0.428736 0.715150 0.354979 0.071 Uiso 1 1 calc R U . . .
C016 C 0.08563(10) 0.55968(10) 0.18638(15) 0.0574(5) Uani 1 1 d . . . . .
H016 H 0.101573 0.543166 0.242539 0.069 Uiso 1 1 calc R U . . .
C017 C 0.27770(11) 0.57485(9) 0.64143(14) 0.0537(5) Uani 1 1 d . . . . .
H017 H 0.236985 0.561755 0.630900 0.064 Uiso 1 1 calc R U . . .
C018 C 0.13774(13) 0.57163(10) -0.23242(14) 0.0615(6) Uani 1 1 d . . . . .
H018 H 0.110243 0.575888 -0.292431 0.074 Uiso 1 1 calc R U . . .
C019 C -0.03027(11) 0.52745(10) 0.11912(17) 0.0603(5) Uani 1 1 d . . . . .
H019 H -0.027667 0.506031 0.167520 0.072 Uiso 1 1 calc R U . . .
C01A C 0.12155(12) 0.59513(10) -0.17014(14) 0.0583(5) Uani 1 1 d . . . . .
H01A H 0.083730 0.615363 -0.186441 0.070 Uiso 1 1 calc R U . . .
C01B C 0.31781(12) 0.73495(10) 0.42179(16) 0.0606(5) Uani 1 1 d . . . . .
H01B H 0.298374 0.718382 0.455160 0.073 Uiso 1 1 calc R U . . .
C01C C 0.29632(14) 0.78499(11) 0.38124(19) 0.0717(7) Uani 1 1 d . . . . .
H01C H 0.262308 0.802826 0.387172 0.086 Uiso 1 1 calc R U . . .
C01D C 0.11919(14) 0.73529(12) 0.11075(18) 0.0713(7) Uani 1 1 d . . . . .
H01D H 0.080785 0.724074 0.112085 0.086 Uiso 1 1 calc R U . . .
C01E C -0.08591(11) 0.53116(12) 0.04523(17) 0.0646(6) Uani 1 1 d . . . . .
H01E H -0.121877 0.511453 0.041461 0.077 Uiso 1 1 calc R U . . .
C01F C 0.32431(13) 0.80850(10) 0.33271(18) 0.0693(7) Uani 1 1 d . . . . .
H01F H 0.310085 0.843092 0.306388 0.083 Uiso 1 1 calc R U . . .
C01H C 0.20555(13) 0.71848(11) 0.07270(17) 0.0648(6) Uani 1 1 d . . . . .
H01H H 0.226439 0.695550 0.047845 0.078 Uiso 1 1 calc R U . . .
C01I C 0.37306(13) 0.78266(11) 0.32137(18) 0.0685(6) Uani 1 1 d . . . . .
H01I H 0.391139 0.798873 0.286050 0.082 Uiso 1 1 calc R U . . .
C01J C 0.20070(18) 0.80123(12) 0.1455(2) 0.0889(11) Uani 1 1 d . . . . .
H01J H 0.217994 0.835646 0.169628 0.107 Uiso 1 1 calc R U . . .
C01K C 0.23193(16) 0.76850(12) 0.1094(2) 0.0815(8) Uani 1 1 d . . . . .
H01K H 0.270717 0.779969 0.109544 0.098 Uiso 1 1 calc R U . . .
C01L C -0.03786(14) 0.59193(19) -0.02340(18) 0.0959(12) Uani 1 1 d . . . . .
H01L H -0.041258 0.614006 -0.071540 0.115 Uiso 1 1 calc R U . . .
C01M C 0.14613(16) 0.78496(13) 0.1471(2) 0.0858(10) Uani 1 1 d . . . . .
H01M H 0.125940 0.807695 0.173198 0.103 Uiso 1 1 calc R U . . .
C01O C -0.08898(13) 0.5638(2) -0.02345(18) 0.0982(13) Uani 1 1 d . . . . .
H01O H -0.128104 0.567049 -0.072998 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 S002 1.9161(7) . ?
P001 N005 1.7074(18) . ?
P001 N006 1.6905(17) . ?
P001 C00M 1.792(2) . ?
P003 S004 1.9153(7) . ?
P003 N007 1.7002(18) . ?
P003 N008 1.6966(18) . ?
P003 C010 1.793(2) . ?
N005 C00C 1.420(2) . ?
N005 C00H 1.419(2) . ?
N006 C00A 1.423(2) . ?
N006 C00F 1.421(2) . ?
N007 C009 1.421(3) . ?
N007 C00K 1.424(3) . ?
N008 C00L 1.410(3) . ?
N008 C00Z 1.419(3) . ?
C009 C00B 1.480(3) . ?
C009 C00J 1.358(3) . ?
C00A C00O 1.396(3) . ?
C00A C00P 1.403(3) . ?
C00B C00E 1.414(3) . ?
C00B C00I 1.390(3) . ?
C00C C00D 1.473(3) . ?
C00C C00V 1.358(3) . ?
C00D C00G 1.391(3) . ?
C00D C00N 1.411(3) . ?
C00E C00G 1.406(3) . ?
C00E C00L 1.470(3) . ?
C00F C00N 1.473(3) . ?
C00F C00Q 1.352(3) . ?
C00G H00G 0.9500 . ?
C00H C00S 1.399(3) . ?
C00H C00U 1.406(3) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.402(3) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.424(3) . ?
C00K C00T 1.408(3) . ?
C00K C01A 1.393(3) . ?
C00L C016 1.351(3) . ?
C00M C015 1.398(3) . ?
C00M C01B 1.390(3) . ?
C00O H00O 0.9500 . ?
C00O C013 1.388(3) . ?
C00P C00Q 1.427(3) . ?
C00P C00Y 1.405(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00Z 1.395(3) . ?
C00R C016 1.426(3) . ?
C00R C019 1.403(3) . ?
C00S H00S 0.9500 . ?
C00S C011 1.383(3) . ?
C00T C012 1.406(3) . ?
C00U C00V 1.432(3) . ?
C00U C017 1.402(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C011 1.397(3) . ?
C00W C017 1.377(3) . ?
C00X H00X 0.9500 . ?
C00X C012 1.370(3) . ?
C00X C018 1.400(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.380(3) . ?
C00Z C01L 1.390(3) . ?
C010 C01D 1.385(4) . ?
C010 C01H 1.389(4) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C014 1.394(3) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01I 1.385(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01A 1.382(3) . ?
C019 H019 0.9500 . ?
C019 C01E 1.378(3) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01C 1.391(4) . ?
C01C H01C 0.9500 . ?
C01C C01F 1.371(4) . ?
C01D H01D 0.9500 . ?
C01D C01M 1.390(4) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.384(4) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.387(4) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.395(4) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01K 1.387(5) . ?
C01J C01M 1.350(6) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01O 1.381(4) . ?
C01M H01M 0.9500 . ?
C01O H01O 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
N005 P001 S002 115.15(6) . . ?
N005 P001 C00M 105.04(9) . . ?
N006 P001 S002 114.90(6) . . ?
N006 P001 N005 103.17(8) . . ?
N006 P001 C00M 106.50(9) . . ?
C00M P001 S002 111.15(7) . . ?
N007 P003 S004 115.93(6) . . ?
N007 P003 C010 104.36(10) . . ?
N008 P003 S004 115.07(7) . . ?
N008 P003 N007 102.69(9) . . ?
N008 P003 C010 106.60(10) . . ?
C010 P003 S004 111.14(7) . . ?
C00C N005 P001 124.50(13) . . ?
C00H N005 P001 127.47(14) . . ?
C00H N005 C00C 107.16(16) . . ?
C00A N006 P001 128.76(14) . . ?
C00F N006 P001 122.61(14) . . ?
C00F N006 C00A 106.70(16) . . ?
C009 N007 P003 124.89(14) . . ?
C009 N007 C00K 107.00(17) . . ?
C00K N007 P003 128.02(14) . . ?
C00L N008 P003 123.57(14) . . ?
C00L N008 C00Z 106.98(17) . . ?
C00Z N008 P003 129.30(14) . . ?
N007 C009 C00B 125.80(18) . . ?
C00J C009 N007 108.87(17) . . ?
C00J C009 C00B 125.24(19) . . ?
C00O C00A N006 131.15(19) . . ?
C00O C00A C00P 120.87(19) . . ?
C00P C00A N006 107.78(17) . . ?
C00E C00B C009 125.67(18) . . ?
C00I C00B C009 116.12(18) . . ?
C00I C00B C00E 117.98(18) . . ?
N005 C00C C00D 125.51(18) . . ?
C00V C00C N005 109.11(17) . . ?
C00V C00C C00D 125.28(19) . . ?
C00G C00D C00C 117.37(18) . . ?
C00G C00D C00N 117.90(18) . . ?
C00N C00D C00C 124.21(18) . . ?
C00B C00E C00L 125.11(18) . . ?
C00G C00E C00B 117.98(18) . . ?
C00G C00E C00L 116.26(18) . . ?
N006 C00F C00N 125.55(17) . . ?
C00Q C00F N006 109.35(17) . . ?
C00Q C00F C00N 125.02(18) . . ?
C00D C00G C00E 123.66(19) . . ?
C00D C00G H00G 118.2 . . ?
C00E C00G H00G 118.2 . . ?
C00S C00H N005 131.7(2) . . ?
C00S C00H C00U 120.42(19) . . ?
C00U C00H N005 107.75(17) . . ?
C00B C00I H00I 118.2 . . ?
C00B C00I C00N 123.62(19) . . ?
C00N C00I H00I 118.2 . . ?
C009 C00J H00J 125.4 . . ?
C009 C00J C00T 109.23(19) . . ?
C00T C00J H00J 125.4 . . ?
C00T C00K N007 107.77(17) . . ?
C01A C00K N007 131.4(2) . . ?
C01A C00K C00T 120.7(2) . . ?
N008 C00L C00E 125.69(18) . . ?
C016 C00L N008 109.19(18) . . ?
C016 C00L C00E 124.98(18) . . ?
C015 C00M P001 118.13(17) . . ?
C01B C00M P001 120.40(18) . . ?
C01B C00M C015 120.0(2) . . ?
C00D C00N C00F 125.72(18) . . ?
C00I C00N C00D 118.31(18) . . ?
C00I C00N C00F 115.57(18) . . ?
C00A C00O H00O 121.1 . . ?
C013 C00O C00A 117.8(2) . . ?
C013 C00O H00O 121.1 . . ?
C00A C00P C00Q 107.32(18) . . ?
C00A C00P C00Y 120.29(19) . . ?
C00Y C00P C00Q 132.4(2) . . ?
C00F C00Q C00P 108.83(18) . . ?
C00F C00Q H00Q 125.6 . . ?
C00P C00Q H00Q 125.6 . . ?
C00Z C00R C016 107.18(19) . . ?
C00Z C00R C019 120.4(2) . . ?
C019 C00R C016 132.4(2) . . ?
C00H C00S H00S 121.1 . . ?
C011 C00S C00H 117.9(2) . . ?
C011 C00S H00S 121.1 . . ?
C00K C00T C00J 107.13(18) . . ?
C012 C00T C00J 132.7(2) . . ?
C012 C00T C00K 120.19(19) . . ?
C00H C00U C00V 107.28(18) . . ?
C017 C00U C00H 120.47(19) . . ?
C017 C00U C00V 132.2(2) . . ?
C00C C00V C00U 108.68(19) . . ?
C00C C00V H00V 125.7 . . ?
C00U C00V H00V 125.7 . . ?
C011 C00W H00W 119.9 . . ?
C017 C00W H00W 119.9 . . ?
C017 C00W C011 120.1(2) . . ?
C012 C00X H00X 119.9 . . ?
C012 C00X C018 120.2(2) . . ?
C018 C00X H00X 119.9 . . ?
C00P C00Y H00Y 120.8 . . ?
C014 C00Y C00P 118.5(2) . . ?
C014 C00Y H00Y 120.8 . . ?
C00R C00Z N008 107.85(18) . . ?
C01L C00Z N008 131.3(2) . . ?
C01L C00Z C00R 120.8(2) . . ?
C01D C010 P003 117.4(2) . . ?
C01D C010 C01H 119.7(2) . . ?
C01H C010 P003 121.77(19) . . ?
C00S C011 C00W 122.2(2) . . ?
C00S C011 H011 118.9 . . ?
C00W C011 H011 118.9 . . ?
C00T C012 H012 120.5 . . ?
C00X C012 C00T 118.9(2) . . ?
C00X C012 H012 120.5 . . ?
C00O C013 H013 119.2 . . ?
C00O C013 C014 121.7(2) . . ?
C014 C013 H013 119.2 . . ?
C00Y C014 C013 120.7(2) . . ?
C00Y C014 H014 119.6 . . ?
C013 C014 H014 119.6 . . ?
C00M C015 H015 120.1 . . ?
C01I C015 C00M 119.8(2) . . ?
C01I C015 H015 120.1 . . ?
C00L C016 C00R 108.78(19) . . ?
C00L C016 H016 125.6 . . ?
C00R C016 H016 125.6 . . ?
C00U C017 H017 120.5 . . ?
C00W C017 C00U 119.0(2) . . ?
C00W C017 H017 120.5 . . ?
C00X C018 H018 118.9 . . ?
C01A C018 C00X 122.3(2) . . ?
C01A C018 H018 118.9 . . ?
C00R C019 H019 120.6 . . ?
C01E C019 C00R 118.9(2) . . ?
C01E C019 H019 120.6 . . ?
C00K C01A H01A 121.2 . . ?
C018 C01A C00K 117.7(2) . . ?
C018 C01A H01A 121.2 . . ?
C00M C01B H01B 120.2 . . ?
C00M C01B C01C 119.7(2) . . ?
C01C C01B H01B 120.2 . . ?
C01B C01C H01C 120.1 . . ?
C01F C01C C01B 119.9(3) . . ?
C01F C01C H01C 120.1 . . ?
C010 C01D H01D 120.2 . . ?
C010 C01D C01M 119.6(3) . . ?
C01M C01D H01D 120.2 . . ?
C019 C01E H01E 120.3 . . ?
C019 C01E C01O 119.5(2) . . ?
C01O C01E H01E 120.3 . . ?
C01C C01F H01F 119.4 . . ?
C01C C01F C01I 121.1(2) . . ?
C01I C01F H01F 119.4 . . ?
C010 C01H H01H 120.0 . . ?
C010 C01H C01K 119.9(3) . . ?
C01K C01H H01H 120.0 . . ?
C015 C01I C01F 119.5(3) . . ?
C015 C01I H01I 120.3 . . ?
C01F C01I H01I 120.3 . . ?
C01K C01J H01J 119.5 . . ?
C01M C01J H01J 119.5 . . ?
C01M C01J C01K 121.0(3) . . ?
C01H C01K H01K 120.5 . . ?
C01J C01K C01H 119.0(3) . . ?
C01J C01K H01K 120.5 . . ?
C00Z C01L H01L 121.4 . . ?
C01O C01L C00Z 117.2(3) . . ?
C01O C01L H01L 121.4 . . ?
C01D C01M H01M 119.7 . . ?
C01J C01M C01D 120.6(3) . . ?
C01J C01M H01M 119.7 . . ?
C01E C01O H01O 118.4 . . ?
C01L C01O C01E 123.1(3) . . ?
C01L C01O H01O 118.4 . . ?

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
P001 N005 C00C C00D 15.2(3) . . . . ?
P001 N005 C00C C00V -168.22(15) . . . . ?
P001 N005 C00H C00S -15.4(3) . . . . ?
P001 N005 C00H C00U 168.09(15) . . . . ?
P001 N006 C00A C00O -22.5(3) . . . . ?
P001 N006 C00A C00P 162.80(15) . . . . ?
P001 N006 C00F C00N 18.7(3) . . . . ?
P001 N006 C00F C00Q -164.45(15) . . . . ?
P001 C00M C015 C01I -164.79(19) . . . . ?
P001 C00M C01B C01C 164.0(2) . . . . ?
S002 P001 N005 C00C 167.87(14) . . . . ?
S002 P001 N005 C00H 0.00(19) . . . . ?
S002 P001 N006 C00A 10.25(19) . . . . ?
S002 P001 N006 C00F 172.26(13) . . . . ?
S002 P001 C00M C015 76.56(18) . . . . ?
S002 P001 C00M C01B -89.60(19) . . . . ?
P003 N007 C009 C00B 0.4(3) . . . . ?
P003 N007 C009 C00J -176.44(15) . . . . ?
P003 N007 C00K C00T 176.10(15) . . . . ?
P003 N007 C00K C01A -6.3(3) . . . . ?
P003 N008 C00L C00E -1.2(3) . . . . ?
P003 N008 C00L C016 -177.12(17) . . . . ?
P003 N008 C00Z C00R 176.17(17) . . . . ?
P003 N008 C00Z C01L -5.4(4) . . . . ?
P003 C010 C01D C01M -166.6(2) . . . . ?
P003 C010 C01H C01K 166.0(2) . . . . ?
S004 P003 N007 C009 176.52(14) . . . . ?
S004 P003 N007 C00K 0.43(19) . . . . ?
S004 P003 N008 C00L -173.75(15) . . . . ?
S004 P003 N008 C00Z 11.1(2) . . . . ?
S004 P003 C010 C01D 70.3(2) . . . . ?
S004 P003 C010 C01H -97.5(2) . . . . ?
N005 P001 N006 C00A -115.90(17) . . . . ?
N005 P001 N006 C00F 46.11(17) . . . . ?
N005 P001 C00M C015 -158.29(17) . . . . ?
N005 P001 C00M C01B 35.6(2) . . . . ?
N005 C00C C00D C00G -157.99(19) . . . . ?
N005 C00C C00D C00N 30.5(3) . . . . ?
N005 C00C C00V C00U -1.3(2) . . . . ?
N005 C00H C00S C011 -177.0(2) . . . . ?
N005 C00H C00U C00V 0.7(2) . . . . ?
N005 C00H C00U C017 177.98(19) . . . . ?
N006 P001 N005 C00C -66.15(17) . . . . ?
N006 P001 N005 C00H 125.98(17) . . . . ?
N006 P001 C00M C015 -49.28(19) . . . . ?
N006 P001 C00M C01B 144.56(18) . . . . ?
N006 C00A C00O C013 -177.9(2) . . . . ?
N006 C00A C00P C00Q 1.4(2) . . . . ?
N006 C00A C00P C00Y 179.97(18) . . . . ?
N006 C00F C00N C00D -52.6(3) . . . . ?
N006 C00F C00N C00I 134.8(2) . . . . ?
N006 C00F C00Q C00P -0.1(2) . . . . ?
N007 P003 N008 C00L 59.37(19) . . . . ?
N007 P003 N008 C00Z -115.7(2) . . . . ?
N007 P003 C010 C01D -164.04(19) . . . . ?
N007 P003 C010 C01H 28.2(2) . . . . ?
N007 C009 C00B C00E 34.4(3) . . . . ?
N007 C009 C00B C00I -151.15(19) . . . . ?
N007 C009 C00J C00T 0.0(2) . . . . ?
N007 C00K C00T C00J 0.5(2) . . . . ?
N007 C00K C00T C012 178.85(18) . . . . ?
N007 C00K C01A C018 -178.1(2) . . . . ?
N008 P003 N007 C009 -57.15(18) . . . . ?
N008 P003 N007 C00K 126.75(17) . . . . ?
N008 P003 C010 C01D -55.8(2) . . . . ?
N008 P003 C010 C01H 136.4(2) . . . . ?
N008 C00L C016 C00R 1.3(3) . . . . ?
N008 C00Z C01L C01O 179.1(3) . . . . ?
C009 N007 C00K C00T -0.5(2) . . . . ?
C009 N007 C00K C01A 177.0(2) . . . . ?
C009 C00B C00E C00G 178.92(18) . . . . ?
C009 C00B C00E C00L 8.5(3) . . . . ?
C009 C00B C00I C00N -172.78(18) . . . . ?
C009 C00J C00T C00K -0.3(2) . . . . ?
C009 C00J C00T C012 -178.4(2) . . . . ?
C00A N006 C00F C00N -175.84(18) . . . . ?
C00A N006 C00F C00Q 1.0(2) . . . . ?
C00A C00O C013 C014 0.7(3) . . . . ?
C00A C00P C00Q C00F -0.8(2) . . . . ?
C00A C00P C00Y C014 -2.1(3) . . . . ?
C00B C009 C00J C00T -176.83(19) . . . . ?
C00B C00E C00G C00D -7.0(3) . . . . ?
C00B C00E C00L N008 -45.0(3) . . . . ?
C00B C00E C00L C016 130.3(2) . . . . ?
C00B C00I C00N C00D -6.7(3) . . . . ?
C00B C00I C00N C00F 166.51(18) . . . . ?
C00C N005 C00H C00S 175.1(2) . . . . ?
C00C N005 C00H C00U -1.5(2) . . . . ?
C00C C00D C00G C00E -169.51(18) . . . . ?
C00C C00D C00N C00F 3.2(3) . . . . ?
C00C C00D C00N C00I 175.65(18) . . . . ?
C00D C00C C00V C00U 175.25(19) . . . . ?
C00E C00B C00I C00N 2.2(3) . . . . ?
C00E C00L C016 C00R -174.62(19) . . . . ?
C00F N006 C00A C00O 173.3(2) . . . . ?
C00F N006 C00A C00P -1.4(2) . . . . ?
C00G C00D C00N C00F -168.22(18) . . . . ?
C00G C00D C00N C00I 4.2(3) . . . . ?
C00G C00E C00L N008 144.5(2) . . . . ?
C00G C00E C00L C016 -40.3(3) . . . . ?
C00H N005 C00C C00D -174.82(18) . . . . ?
C00H N005 C00C C00V 1.7(2) . . . . ?
C00H C00S C011 C00W -0.1(3) . . . . ?
C00H C00U C00V C00C 0.4(2) . . . . ?
C00H C00U C017 C00W -0.3(3) . . . . ?
C00I C00B C00E C00G 4.5(3) . . . . ?
C00I C00B C00E C00L -165.89(18) . . . . ?
C00J C009 C00B C00E -149.3(2) . . . . ?
C00J C009 C00B C00I 25.2(3) . . . . ?
C00J C00T C012 C00X 177.7(2) . . . . ?
C00K N007 C009 C00B 177.15(19) . . . . ?
C00K N007 C009 C00J 0.3(2) . . . . ?
C00K C00T C012 C00X -0.1(3) . . . . ?
C00L N008 C00Z C00R 0.4(2) . . . . ?
C00L N008 C00Z C01L 178.9(3) . . . . ?
C00L C00E C00G C00D 164.25(19) . . . . ?
C00M P001 N005 C00C 45.26(18) . . . . ?
C00M P001 N005 C00H -122.61(17) . . . . ?
C00M P001 N006 C00A 133.78(17) . . . . ?
C00M P001 N006 C00F -64.21(17) . . . . ?
C00M C015 C01I C01F 0.5(4) . . . . ?
C00M C01B C01C C01F 0.4(4) . . . . ?
C00N C00D C00G C00E 2.5(3) . . . . ?
C00N C00F C00Q C00P 176.70(18) . . . . ?
C00O C00A C00P C00Q -174.03(19) . . . . ?
C00O C00A C00P C00Y 4.6(3) . . . . ?
C00O C013 C014 C00Y 1.7(4) . . . . ?
C00P C00A C00O C013 -3.8(3) . . . . ?
C00P C00Y C014 C013 -1.0(3) . . . . ?
C00Q C00F C00N C00D 131.0(2) . . . . ?
C00Q C00F C00N C00I -41.6(3) . . . . ?
C00Q C00P C00Y C014 176.1(2) . . . . ?
C00R C00Z C01L C01O -2.6(5) . . . . ?
C00R C019 C01E C01O -1.8(4) . . . . ?
C00S C00H C00U C00V -176.33(19) . . . . ?
C00S C00H C00U C017 1.0(3) . . . . ?
C00T C00K C01A C018 -0.8(3) . . . . ?
C00U C00H C00S C011 -0.8(3) . . . . ?
C00V C00C C00D C00G 26.0(3) . . . . ?
C00V C00C C00D C00N -145.5(2) . . . . ?
C00V C00U C017 C00W 176.3(2) . . . . ?
C00X C018 C01A C00K -0.2(4) . . . . ?
C00Y C00P C00Q C00F -179.1(2) . . . . ?
C00Z N008 C00L C00E 174.8(2) . . . . ?
C00Z N008 C00L C016 -1.1(2) . . . . ?
C00Z C00R C016 C00L -1.0(3) . . . . ?
C00Z C00R C019 C01E -1.0(4) . . . . ?
C00Z C01L C01O C01E -0.2(7) . . . . ?
C010 P003 N007 C009 53.94(18) . . . . ?
C010 P003 N007 C00K -122.15(18) . . . . ?
C010 P003 N008 C00L -50.0(2) . . . . ?
C010 P003 N008 C00Z 134.8(2) . . . . ?
C010 C01D C01M C01J -0.1(5) . . . . ?
C010 C01H C01K C01J 0.2(4) . . . . ?
C011 C00W C017 C00U -0.6(3) . . . . ?
C012 C00X C018 C01A 1.0(4) . . . . ?
C015 C00M C01B C01C -1.9(4) . . . . ?
C016 C00R C00Z N008 0.3(3) . . . . ?
C016 C00R C00Z C01L -178.3(3) . . . . ?
C016 C00R C019 C01E -178.9(3) . . . . ?
C017 C00U C00V C00C -176.5(2) . . . . ?
C017 C00W C011 C00S 0.8(3) . . . . ?
C018 C00X C012 C00T -0.8(3) . . . . ?
C019 C00R C00Z N008 -178.1(2) . . . . ?
C019 C00R C00Z C01L 3.2(4) . . . . ?
C019 C00R C016 C00L 177.2(2) . . . . ?
C019 C01E C01O C01L 2.4(6) . . . . ?
C01A C00K C00T C00J -177.3(2) . . . . ?
C01A C00K C00T C012 1.0(3) . . . . ?
C01B C00M C015 C01I 1.4(4) . . . . ?
C01B C01C C01F C01I 1.5(4) . . . . ?
C01C C01F C01I C015 -2.0(4) . . . . ?
C01D C010 C01H C01K -1.5(4) . . . . ?
C01H C010 C01D C01M 1.4(4) . . . . ?
C01K C01J C01M C01D -1.3(5) . . . . ?
C01M C01J C01K C01H 1.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 356 electrons were 
found in a volume of 1564Å³ in 2 voids per unit cell. 
This is consistent with the presence of 0.5[C6H14], 0.5[C6H14] per Formula Unit 
which account for 400 electrons per unit cell. However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (356e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.179 0.250 180.8 46.7 ?
2 0.000 0.298 0.750 211.5 41.4 ?
3 0.000 0.702 0.250 211.5 42.2 ?
4 0.000 0.821 0.750 180.8 45.7 ?
5 0.500 0.202 0.250 211.5 42.2 ?
6 0.500 0.798 0.750 211.5 41.4 ?
7 0.500 0.321 0.750 180.8 45.7 ?
8 0.500 0.679 0.250 180.8 46.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_yz1216_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2251031'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N6 P2 S2'
_chemical_formula_sum            'C48 H30 N6 P2 S2'
_chemical_formula_weight         816.84
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1290(9)
_cell_length_b                   12.5102(3)
_cell_length_c                   28.4072(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.1160(10)
_cell_angle_gamma                90
_cell_volume                     9051.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0660 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51774
_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         26.376
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      150.00
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6513
_reflns_number_total             9258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.055
_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)+(0.0953P)²+0.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00U(H00U), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S 0.21089(3) 0.45400(5) 0.15902(3) 0.04773(18) Uani 1 1 d . . . . .
P002 P 0.24603(3) 0.53644(5) 0.22096(3) 0.04042(16) Uani 1 1 d . . . . .
P003 P 0.43248(3) 0.73156(5) 0.52148(3) 0.04385(17) Uani 1 1 d . . . . .
S004 S 0.47861(3) 0.73141(6) 0.59415(3) 0.0559(2) Uani 1 1 d . . . . .
N007 N 0.27968(9) 0.64370(17) 0.21391(8) 0.0419(5) Uani 1 1 d . . . . .
N008 N 0.37478(9) 0.79530(17) 0.50509(9) 0.0450(5) Uani 1 1 d . . . . .
N009 N 0.20699(8) 0.59041(17) 0.24633(8) 0.0419(5) Uani 1 1 d . . . . .
N00A N 0.28892(9) 0.70143(16) 0.37448(8) 0.0413(5) Uani 1 1 d . . . . .
N00C N 0.36998(8) 0.72499(16) 0.34589(8) 0.0404(5) Uani 1 1 d . . . . .
N00D N 0.45583(9) 0.79120(17) 0.48212(9) 0.0439(5) Uani 1 1 d . . . . .
C00F C 0.32222(10) 0.69740(18) 0.31020(10) 0.0392(5) Uani 1 1 d . . . . .
C00G C 0.28102(10) 0.68076(19) 0.32545(10) 0.0401(5) Uani 1 1 d . . . . .
C00H C 0.35455(11) 0.8471(2) 0.53709(11) 0.0449(6) Uani 1 1 d . . . . .
C00I C 0.31782(10) 0.6999(2) 0.25680(10) 0.0408(5) Uani 1 1 d . . . . .
C00J C 0.41300(10) 0.5990(2) 0.49632(10) 0.0445(6) Uani 1 1 d . . . . .
C00K C 0.33210(10) 0.7823(2) 0.45518(10) 0.0429(6) Uani 1 1 d . . . . .
C00L C 0.43116(11) 0.7845(2) 0.42704(10) 0.0430(6) Uani 1 1 d . . . . .
C00M C 0.43829(11) 0.5429(2) 0.47124(11) 0.0487(6) Uani 1 1 d . . . . .
H00M H 0.462683 0.578007 0.461484 0.058 Uiso 1 1 calc R U . . .
C00N C 0.33521(10) 0.73966(19) 0.40853(10) 0.0399(5) Uani 1 1 d . . . . .
C00O C 0.22613(10) 0.6536(2) 0.29248(10) 0.0423(6) Uani 1 1 d . . . . .
C00P C 0.37784(10) 0.74605(19) 0.39505(10) 0.0402(5) Uani 1 1 d . . . . .
C00Q C 0.13823(11) 0.6433(2) 0.26324(11) 0.0488(6) Uani 1 1 d . . . . .
C00R C 0.15151(10) 0.5841(2) 0.22873(10) 0.0420(6) Uani 1 1 d . . . . .
C00S C 0.06130(11) 0.5448(2) 0.17885(12) 0.0530(7) Uani 1 1 d . . . . .
H00S H 0.034261 0.511501 0.149717 0.064 Uiso 1 1 calc R U . . .
C00T C 0.50586(11) 0.8387(2) 0.49588(11) 0.0460(6) Uani 1 1 d . . . . .
C00U C 0.18561(11) 0.6845(2) 0.30255(11) 0.0495(6) Uani 1 1 d . . . . .
H00U H 0.188187 0.726925 0.331266 0.059 Uiso 1 1 calc R U . . .
C00V C 0.28717(11) 0.6745(2) 0.16928(11) 0.0470(6) Uani 1 1 d . . . . .
C00W C 0.29474(11) 0.46101(19) 0.27293(11) 0.0464(6) Uani 1 1 d . . . . .
C00X C 0.30093(12) 0.8646(2) 0.50697(12) 0.0503(6) Uani 1 1 d . . . . .
C00Y C 0.51177(11) 0.8557(2) 0.44976(12) 0.0508(7) Uani 1 1 d . . . . .
C00Z C 0.37943(13) 0.8834(2) 0.58842(11) 0.0529(7) Uani 1 1 d . . . . .
H00Z H 0.416018 0.873261 0.608526 0.064 Uiso 1 1 calc R U . . .
C010 C 0.28820(11) 0.8225(2) 0.45628(11) 0.0503(6) Uani 1 1 d . . . . .
H010 H 0.254347 0.822875 0.428015 0.060 Uiso 1 1 calc R U . . .
C011 C 0.46458(11) 0.8224(2) 0.40793(12) 0.0500(7) Uani 1 1 d . . . . .
H011 H 0.457496 0.826091 0.372161 0.060 Uiso 1 1 calc R U . . .
C012 C 0.34741(12) 0.7609(2) 0.24029(11) 0.0485(6) Uani 1 1 d . . . . .
H012 H 0.375567 0.805762 0.261616 0.058 Uiso 1 1 calc R U . . .
C013 C 0.11251(11) 0.5330(2) 0.18597(11) 0.0485(6) Uani 1 1 d . . . . .
H013 H 0.121117 0.491626 0.162644 0.058 Uiso 1 1 calc R U . . .
C014 C 0.42745(12) 0.4346(2) 0.46059(12) 0.0543(7) Uani 1 1 d . . . . .
H014 H 0.444575 0.395521 0.443565 0.065 Uiso 1 1 calc R U . . .
C015 C 0.04773(12) 0.6037(3) 0.21277(12) 0.0566(7) Uani 1 1 d . . . . .
H015 H 0.011919 0.609898 0.206653 0.068 Uiso 1 1 calc R U . . .
C016 C 0.08582(12) 0.6528(3) 0.25499(12) 0.0564(7) Uani 1 1 d . . . . .
H016 H 0.076714 0.692859 0.278381 0.068 Uiso 1 1 calc R U . . .
C017 C 0.32952(13) 0.7468(2) 0.18592(12) 0.0526(7) Uani 1 1 d . . . . .
C018 C 0.25940(13) 0.6486(2) 0.11685(11) 0.0564(7) Uani 1 1 d . . . . .
H018 H 0.230234 0.601275 0.105567 0.068 Uiso 1 1 calc R U . . .
C019 C 0.54442(11) 0.8711(2) 0.54392(12) 0.0532(7) Uani 1 1 d . . . . .
H019 H 0.539790 0.863030 0.574967 0.064 Uiso 1 1 calc R U . . .
C01A C 0.37676(12) 0.5474(2) 0.50964(12) 0.0524(7) Uani 1 1 d . . . . .
H01A H 0.359128 0.585971 0.526321 0.063 Uiso 1 1 calc R U . . .
C01B C 0.34891(15) 0.9343(3) 0.60874(13) 0.0606(8) Uani 1 1 d . . . . .
H01B H 0.364834 0.958309 0.643770 0.073 Uiso 1 1 calc R U . . .
C01C C 0.39208(13) 0.3842(2) 0.47465(14) 0.0611(8) Uani 1 1 d . . . . .
H01C H 0.385336 0.310079 0.467726 0.073 Uiso 1 1 calc R U . . .
C01D C 0.34343(12) 0.4458(3) 0.27235(13) 0.0589(8) Uani 1 1 d . . . . .
H01D H 0.352282 0.483960 0.248275 0.071 Uiso 1 1 calc R U . . .
C01E C 0.58970(12) 0.9154(2) 0.54443(13) 0.0586(8) Uani 1 1 d . . . . .
H01E H 0.616814 0.936924 0.576737 0.070 Uiso 1 1 calc R U . . .
C01F C 0.28149(13) 0.4057(2) 0.30779(12) 0.0590(8) Uani 1 1 d . . . . .
H01F H 0.248298 0.415904 0.308423 0.071 Uiso 1 1 calc R U . . .
C01G C 0.59695(13) 0.9295(2) 0.49942(14) 0.0628(9) Uani 1 1 d . . . . .
H01G H 0.628950 0.958819 0.501528 0.075 Uiso 1 1 calc R U . . .
C01H C 0.36623(14) 0.4397(2) 0.49867(14) 0.0624(8) Uani 1 1 d . . . . .
H01H H 0.341330 0.404406 0.507653 0.075 Uiso 1 1 calc R U . . .
C01I C 0.55813(12) 0.9013(3) 0.45184(14) 0.0610(8) Uani 1 1 d . . . . .
H01I H 0.562643 0.912648 0.420915 0.073 Uiso 1 1 calc R U . . .
C01J C 0.36581(16) 0.3198(3) 0.34093(15) 0.0744(11) Uani 1 1 d . . . . .
H01J H 0.390037 0.270349 0.364256 0.089 Uiso 1 1 calc R U . . .
C01K C 0.34520(16) 0.7905(3) 0.14964(14) 0.0700(9) Uani 1 1 d . . . . .
H01K H 0.374010 0.838613 0.160412 0.084 Uiso 1 1 calc R U . . .
C01L C 0.27108(14) 0.9174(3) 0.52905(14) 0.0651(8) Uani 1 1 d . . . . .
H01L H 0.234557 0.929113 0.509279 0.078 Uiso 1 1 calc R U . . .
C01M C 0.37909(15) 0.3748(3) 0.30694(14) 0.0713(10) Uani 1 1 d . . . . .
H01M H 0.412541 0.364608 0.306904 0.086 Uiso 1 1 calc R U . . .
C01N C 0.31808(15) 0.3346(3) 0.34200(14) 0.0739(11) Uani 1 1 d . . . . .
H01N H 0.309762 0.296026 0.366330 0.089 Uiso 1 1 calc R U . . .
C01O C 0.29572(16) 0.9517(3) 0.57970(15) 0.0681(9) Uani 1 1 d . . . . .
H01O H 0.276039 0.987714 0.594980 0.082 Uiso 1 1 calc R U . . .
C01P C 0.27572(16) 0.6940(3) 0.08191(13) 0.0694(9) Uani 1 1 d . . . . .
H01P H 0.257327 0.677626 0.045993 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.31854(18) 0.7632(3) 0.09806(15) 0.0779(11) Uani 1 1 d . . . . .
H01Q H 0.329420 0.791803 0.073230 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 P002 1.9132(9) . ?
P002 N007 1.702(2) . ?
P002 N009 1.689(2) . ?
P002 C00W 1.797(3) . ?
P003 S004 1.9160(10) . ?
P003 N008 1.687(2) . ?
P003 N00D 1.692(2) . ?
P003 C00J 1.796(3) . ?
N007 C00I 1.421(3) . ?
N007 C00V 1.424(3) . ?
N008 C00H 1.417(4) . ?
N008 C00K 1.426(3) . ?
N009 C00O 1.427(3) . ?
N009 C00R 1.424(3) . ?
N00A C00G 1.339(3) . ?
N00A C00N 1.338(3) . ?
N00C C00F 1.340(3) . ?
N00C C00P 1.344(3) . ?
N00D C00L 1.419(3) . ?
N00D C00T 1.421(3) . ?
C00F C00G 1.414(4) . ?
C00F C00I 1.469(4) . ?
C00G C00O 1.466(4) . ?
C00H C00X 1.400(4) . ?
C00H C00Z 1.398(4) . ?
C00I C012 1.351(4) . ?
C00J C00M 1.392(4) . ?
C00J C01A 1.388(4) . ?
C00K C00N 1.465(4) . ?
C00K C010 1.346(4) . ?
C00L C00P 1.466(4) . ?
C00L C011 1.355(4) . ?
C00M H00M 0.9500 . ?
C00M C014 1.394(4) . ?
C00N C00P 1.407(4) . ?
C00O C00U 1.344(4) . ?
C00Q C00R 1.400(4) . ?
C00Q C00U 1.423(4) . ?
C00Q C016 1.396(4) . ?
C00R C013 1.399(4) . ?
C00S H00S 0.9500 . ?
C00S C013 1.375(4) . ?
C00S C015 1.389(4) . ?
C00T C00Y 1.405(4) . ?
C00T C019 1.395(4) . ?
C00U H00U 0.9500 . ?
C00V C017 1.408(4) . ?
C00V C018 1.395(4) . ?
C00W C01D 1.390(4) . ?
C00W C01F 1.382(4) . ?
C00X C010 1.429(4) . ?
C00X C01L 1.408(4) . ?
C00Y C011 1.417(4) . ?
C00Y C01I 1.402(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.377(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C017 1.418(4) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01C 1.372(5) . ?
C015 H015 0.9500 . ?
C015 C016 1.369(4) . ?
C016 H016 0.9500 . ?
C017 C01K 1.393(4) . ?
C018 H018 0.9500 . ?
C018 C01P 1.380(5) . ?
C019 H019 0.9500 . ?
C019 C01E 1.383(4) . ?
C01A H01A 0.9500 . ?
C01A C01H 1.386(4) . ?
C01B H01B 0.9500 . ?
C01B C01O 1.385(5) . ?
C01C H01C 0.9500 . ?
C01C C01H 1.378(5) . ?
C01D H01D 0.9500 . ?
C01D C01M 1.387(4) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.389(5) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.395(5) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.375(5) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01M 1.360(6) . ?
C01J C01N 1.369(6) . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.376(5) . ?
C01L H01L 0.9500 . ?
C01L C01O 1.374(5) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.394(5) . ?
C01Q H01Q 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
N007 P002 S001 114.39(8) . . ?
N007 P002 C00W 104.03(12) . . ?
N009 P002 S001 115.61(8) . . ?
N009 P002 N007 103.28(11) . . ?
N009 P002 C00W 105.45(12) . . ?
C00W P002 S001 112.87(9) . . ?
N008 P003 S004 115.47(9) . . ?
N008 P003 N00D 101.96(11) . . ?
N008 P003 C00J 103.37(12) . . ?
N00D P003 S004 115.92(9) . . ?
N00D P003 C00J 106.40(12) . . ?
C00J P003 S004 112.36(9) . . ?
C00I N007 P002 122.98(18) . . ?
C00I N007 C00V 106.6(2) . . ?
C00V N007 P002 128.15(18) . . ?
C00H N008 P003 129.81(19) . . ?
C00H N008 C00K 107.0(2) . . ?
C00K N008 P003 121.74(19) . . ?
C00O N009 P002 123.62(18) . . ?
C00R N009 P002 129.94(18) . . ?
C00R N009 C00O 106.4(2) . . ?
C00N N00A C00G 120.1(2) . . ?
C00F N00C C00P 120.4(2) . . ?
C00L N00D P003 123.85(18) . . ?
C00L N00D C00T 107.0(2) . . ?
C00T N00D P003 128.29(19) . . ?
N00C C00F C00G 119.7(2) . . ?
N00C C00F C00I 113.2(2) . . ?
C00G C00F C00I 126.8(2) . . ?
N00A C00G C00F 119.6(2) . . ?
N00A C00G C00O 112.0(2) . . ?
C00F C00G C00O 128.0(2) . . ?
C00X C00H N008 107.5(2) . . ?
C00Z C00H N008 131.1(3) . . ?
C00Z C00H C00X 121.3(3) . . ?
N007 C00I C00F 125.2(2) . . ?
C012 C00I N007 109.5(2) . . ?
C012 C00I C00F 125.2(2) . . ?
C00M C00J P003 122.3(2) . . ?
C01A C00J P003 117.1(2) . . ?
C01A C00J C00M 119.9(2) . . ?
N008 C00K C00N 126.3(2) . . ?
C010 C00K N008 109.1(2) . . ?
C010 C00K C00N 124.4(2) . . ?
N00D C00L C00P 126.5(2) . . ?
C011 C00L N00D 108.8(2) . . ?
C011 C00L C00P 124.6(3) . . ?
C00J C00M H00M 120.3 . . ?
C00J C00M C014 119.3(3) . . ?
C014 C00M H00M 120.3 . . ?
N00A C00N C00K 111.8(2) . . ?
N00A C00N C00P 120.2(2) . . ?
C00P C00N C00K 127.6(2) . . ?
N009 C00O C00G 126.9(2) . . ?
C00U C00O N009 109.4(2) . . ?
C00U C00O C00G 123.8(2) . . ?
N00C C00P C00L 112.5(2) . . ?
N00C C00P C00N 119.2(2) . . ?
C00N C00P C00L 128.0(2) . . ?
C00R C00Q C00U 107.5(2) . . ?
C016 C00Q C00R 120.3(3) . . ?
C016 C00Q C00U 132.2(3) . . ?
C00Q C00R N009 107.7(2) . . ?
C013 C00R N009 132.0(3) . . ?
C013 C00R C00Q 120.4(2) . . ?
C013 C00S H00S 118.9 . . ?
C013 C00S C015 122.3(3) . . ?
C015 C00S H00S 118.9 . . ?
C00Y C00T N00D 107.6(2) . . ?
C019 C00T N00D 131.2(3) . . ?
C019 C00T C00Y 121.2(3) . . ?
C00O C00U C00Q 109.0(3) . . ?
C00O C00U H00U 125.5 . . ?
C00Q C00U H00U 125.5 . . ?
C017 C00V N007 107.4(2) . . ?
C018 C00V N007 131.3(3) . . ?
C018 C00V C017 121.2(3) . . ?
C01D C00W P002 118.3(2) . . ?
C01F C00W P002 120.5(2) . . ?
C01F C00W C01D 120.4(3) . . ?
C00H C00X C010 107.6(2) . . ?
C00H C00X C01L 119.5(3) . . ?
C01L C00X C010 132.9(3) . . ?
C00T C00Y C011 107.3(3) . . ?
C01I C00Y C00T 119.9(3) . . ?
C01I C00Y C011 132.7(3) . . ?
C00H C00Z H00Z 121.2 . . ?
C01B C00Z C00H 117.5(3) . . ?
C01B C00Z H00Z 121.2 . . ?
C00K C010 C00X 108.7(3) . . ?
C00K C010 H010 125.6 . . ?
C00X C010 H010 125.6 . . ?
C00L C011 C00Y 109.2(3) . . ?
C00L C011 H011 125.4 . . ?
C00Y C011 H011 125.4 . . ?
C00I C012 H012 125.6 . . ?
C00I C012 C017 108.8(3) . . ?
C017 C012 H012 125.6 . . ?
C00R C013 H013 121.1 . . ?
C00S C013 C00R 117.7(3) . . ?
C00S C013 H013 121.1 . . ?
C00M C014 H014 119.9 . . ?
C01C C014 C00M 120.1(3) . . ?
C01C C014 H014 119.9 . . ?
C00S C015 H015 119.9 . . ?
C016 C015 C00S 120.2(3) . . ?
C016 C015 H015 119.9 . . ?
C00Q C016 H016 120.4 . . ?
C015 C016 C00Q 119.1(3) . . ?
C015 C016 H016 120.4 . . ?
C00V C017 C012 107.7(2) . . ?
C01K C017 C00V 119.5(3) . . ?
C01K C017 C012 132.8(3) . . ?
C00V C018 H018 121.1 . . ?
C01P C018 C00V 117.8(3) . . ?
C01P C018 H018 121.1 . . ?
C00T C019 H019 121.4 . . ?
C01E C019 C00T 117.2(3) . . ?
C01E C019 H019 121.4 . . ?
C00J C01A H01A 119.9 . . ?
C01H C01A C00J 120.2(3) . . ?
C01H C01A H01A 119.9 . . ?
C00Z C01B H01B 119.0 . . ?
C00Z C01B C01O 122.0(3) . . ?
C01O C01B H01B 119.0 . . ?
C014 C01C H01C 119.6 . . ?
C014 C01C C01H 120.8(3) . . ?
C01H C01C H01C 119.6 . . ?
C00W C01D H01D 120.0 . . ?
C01M C01D C00W 120.0(3) . . ?
C01M C01D H01D 120.0 . . ?
C019 C01E H01E 118.8 . . ?
C019 C01E C01G 122.4(3) . . ?
C01G C01E H01E 118.8 . . ?
C00W C01F H01F 120.8 . . ?
C00W C01F C01N 118.3(3) . . ?
C01N C01F H01F 120.8 . . ?
C01E C01G H01G 119.8 . . ?
C01I C01G C01E 120.4(3) . . ?
C01I C01G H01G 119.8 . . ?
C01A C01H H01H 120.2 . . ?
C01C C01H C01A 119.6(3) . . ?
C01C C01H H01H 120.2 . . ?
C00Y C01I H01I 120.6 . . ?
C01G C01I C00Y 118.8(3) . . ?
C01G C01I H01I 120.6 . . ?
C01M C01J H01J 119.5 . . ?
C01M C01J C01N 121.0(3) . . ?
C01N C01J H01J 119.5 . . ?
C017 C01K H01K 120.3 . . ?
C01Q C01K C017 119.3(3) . . ?
C01Q C01K H01K 120.3 . . ?
C00X C01L H01L 120.6 . . ?
C01O C01L C00X 118.8(3) . . ?
C01O C01L H01L 120.6 . . ?
C01D C01M H01M 120.2 . . ?
C01J C01M C01D 119.5(4) . . ?
C01J C01M H01M 120.2 . . ?
C01F C01N H01N 119.6 . . ?
C01J C01N C01F 120.8(3) . . ?
C01J C01N H01N 119.6 . . ?
C01B C01O H01O 119.6 . . ?
C01L C01O C01B 120.8(3) . . ?
C01L C01O H01O 119.6 . . ?
C018 C01P H01P 119.2 . . ?
C018 C01P C01Q 121.6(3) . . ?
C01Q C01P H01P 119.2 . . ?
C01K C01Q C01P 120.6(3) . . ?
C01K C01Q H01Q 119.7 . . ?
C01P C01Q H01Q 119.7 . . ?

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
S001 P002 N007 C00I -164.88(17) . . . . ?
S001 P002 N007 C00V -4.2(3) . . . . ?
S001 P002 N009 C00O 179.56(17) . . . . ?
S001 P002 N009 C00R 0.0(2) . . . . ?
S001 P002 C00W C01D 79.9(2) . . . . ?
S001 P002 C00W C01F -90.0(2) . . . . ?
P002 N007 C00I C00F -19.8(3) . . . . ?
P002 N007 C00I C012 163.8(2) . . . . ?
P002 N007 C00V C017 -162.5(2) . . . . ?
P002 N007 C00V C018 20.5(4) . . . . ?
P002 N009 C00O C00G -1.0(4) . . . . ?
P002 N009 C00O C00U -179.88(19) . . . . ?
P002 N009 C00R C00Q -179.64(19) . . . . ?
P002 N009 C00R C013 -0.2(4) . . . . ?
P002 C00W C01D C01M -170.0(3) . . . . ?
P002 C00W C01F C01N 169.6(2) . . . . ?
P003 N008 C00H C00X -166.0(2) . . . . ?
P003 N008 C00H C00Z 17.3(4) . . . . ?
P003 N008 C00K C00N -17.3(4) . . . . ?
P003 N008 C00K C010 166.9(2) . . . . ?
P003 N00D C00L C00P 13.5(4) . . . . ?
P003 N00D C00L C011 -168.13(19) . . . . ?
P003 N00D C00T C00Y 166.8(2) . . . . ?
P003 N00D C00T C019 -16.0(4) . . . . ?
P003 C00J C00M C014 169.1(2) . . . . ?
P003 C00J C01A C01H -169.8(3) . . . . ?
S004 P003 N008 C00H -1.5(3) . . . . ?
S004 P003 N008 C00K -165.81(18) . . . . ?
S004 P003 N00D C00L 169.60(18) . . . . ?
S004 P003 N00D C00T 1.9(3) . . . . ?
S004 P003 C00J C00M -96.5(2) . . . . ?
S004 P003 C00J C01A 73.9(2) . . . . ?
N007 P002 N009 C00O -54.7(2) . . . . ?
N007 P002 N009 C00R 125.7(2) . . . . ?
N007 P002 C00W C01D -44.6(2) . . . . ?
N007 P002 C00W C01F 145.4(2) . . . . ?
N007 C00I C012 C017 0.1(3) . . . . ?
N007 C00V C017 C012 -0.6(3) . . . . ?
N007 C00V C017 C01K -179.6(3) . . . . ?
N007 C00V C018 C01P 178.3(3) . . . . ?
N008 P003 N00D C00L -64.1(2) . . . . ?
N008 P003 N00D C00T 128.1(2) . . . . ?
N008 P003 C00J C00M 138.4(2) . . . . ?
N008 P003 C00J C01A -51.2(2) . . . . ?
N008 C00H C00X C010 0.4(3) . . . . ?
N008 C00H C00X C01L -178.6(3) . . . . ?
N008 C00H C00Z C01B 178.1(3) . . . . ?
N008 C00K C00N N00A 157.3(2) . . . . ?
N008 C00K C00N C00P -30.0(4) . . . . ?
N008 C00K C010 C00X 0.8(3) . . . . ?
N009 P002 N007 C00I 68.6(2) . . . . ?
N009 P002 N007 C00V -130.7(2) . . . . ?
N009 P002 C00W C01D -153.0(2) . . . . ?
N009 P002 C00W C01F 37.1(3) . . . . ?
N009 C00O C00U C00Q -0.4(3) . . . . ?
N009 C00R C013 C00S -178.3(3) . . . . ?
N00A C00G C00O N009 -154.5(2) . . . . ?
N00A C00G C00O C00U 24.2(4) . . . . ?
N00A C00N C00P N00C 7.5(3) . . . . ?
N00A C00N C00P C00L -179.5(2) . . . . ?
N00C C00F C00G N00A 5.6(4) . . . . ?
N00C C00F C00G C00O 178.0(2) . . . . ?
N00C C00F C00I N007 158.5(2) . . . . ?
N00C C00F C00I C012 -25.7(4) . . . . ?
N00D P003 N008 C00H -128.1(2) . . . . ?
N00D P003 N008 C00K 67.6(2) . . . . ?
N00D P003 C00J C00M 31.4(3) . . . . ?
N00D P003 C00J C01A -158.2(2) . . . . ?
N00D C00L C00P N00C -165.0(2) . . . . ?
N00D C00L C00P C00N 21.6(4) . . . . ?
N00D C00L C011 C00Y -0.4(3) . . . . ?
N00D C00T C00Y C011 2.3(3) . . . . ?
N00D C00T C00Y C01I -179.5(3) . . . . ?
N00D C00T C019 C01E 180.0(3) . . . . ?
C00F N00C C00P C00L -174.6(2) . . . . ?
C00F N00C C00P C00N -0.5(3) . . . . ?
C00F C00G C00O N009 32.6(4) . . . . ?
C00F C00G C00O C00U -148.7(3) . . . . ?
C00F C00I C012 C017 -176.3(3) . . . . ?
C00G N00A C00N C00K 165.5(2) . . . . ?
C00G N00A C00N C00P -7.8(3) . . . . ?
C00G C00F C00I N007 -28.7(4) . . . . ?
C00G C00F C00I C012 147.2(3) . . . . ?
C00G C00O C00U C00Q -179.2(2) . . . . ?
C00H N008 C00K C00N 175.3(2) . . . . ?
C00H N008 C00K C010 -0.5(3) . . . . ?
C00H C00X C010 C00K -0.7(3) . . . . ?
C00H C00X C01L C01O 0.8(5) . . . . ?
C00H C00Z C01B C01O -1.3(5) . . . . ?
C00I N007 C00V C017 0.6(3) . . . . ?
C00I N007 C00V C018 -176.3(3) . . . . ?
C00I C00F C00G N00A -166.8(2) . . . . ?
C00I C00F C00G C00O 5.6(4) . . . . ?
C00I C012 C017 C00V 0.3(3) . . . . ?
C00I C012 C017 C01K 179.1(4) . . . . ?
C00J P003 N008 C00H 121.6(2) . . . . ?
C00J P003 N008 C00K -42.7(2) . . . . ?
C00J P003 N00D C00L 43.9(2) . . . . ?
C00J P003 N00D C00T -123.9(2) . . . . ?
C00J C00M C014 C01C 0.2(4) . . . . ?
C00J C01A C01H C01C 0.2(5) . . . . ?
C00K N008 C00H C00X 0.1(3) . . . . ?
C00K N008 C00H C00Z -176.6(3) . . . . ?
C00K C00N C00P N00C -164.6(2) . . . . ?
C00K C00N C00P C00L 8.4(4) . . . . ?
C00L N00D C00T C00Y -2.5(3) . . . . ?
C00L N00D C00T C019 174.6(3) . . . . ?
C00M C00J C01A C01H 0.9(4) . . . . ?
C00M C014 C01C C01H 1.0(5) . . . . ?
C00N N00A C00G C00F 1.3(3) . . . . ?
C00N N00A C00G C00O -172.2(2) . . . . ?
C00N C00K C010 C00X -175.1(2) . . . . ?
C00O N009 C00R C00Q 0.8(3) . . . . ?
C00O N009 C00R C013 -179.8(3) . . . . ?
C00P N00C C00F C00G -5.9(3) . . . . ?
C00P N00C C00F C00I 167.6(2) . . . . ?
C00P C00L C011 C00Y 178.0(2) . . . . ?
C00Q C00R C013 C00S 1.1(4) . . . . ?
C00R N009 C00O C00G 178.6(2) . . . . ?
C00R N009 C00O C00U -0.2(3) . . . . ?
C00R C00Q C00U C00O 0.8(3) . . . . ?
C00R C00Q C016 C015 -0.1(5) . . . . ?
C00S C015 C016 C00Q 0.3(5) . . . . ?
C00T N00D C00L C00P -176.6(2) . . . . ?
C00T N00D C00L C011 1.8(3) . . . . ?
C00T C00Y C011 C00L -1.2(3) . . . . ?
C00T C00Y C01I C01G -0.5(5) . . . . ?
C00T C019 C01E C01G 1.1(4) . . . . ?
C00U C00Q C00R N009 -1.0(3) . . . . ?
C00U C00Q C00R C013 179.5(2) . . . . ?
C00U C00Q C016 C015 179.7(3) . . . . ?
C00V N007 C00I C00F 175.9(2) . . . . ?
C00V N007 C00I C012 -0.5(3) . . . . ?
C00V C017 C01K C01Q 0.8(5) . . . . ?
C00V C018 C01P C01Q 0.2(5) . . . . ?
C00W P002 N007 C00I -41.3(2) . . . . ?
C00W P002 N007 C00V 119.4(2) . . . . ?
C00W P002 N009 C00O 54.1(2) . . . . ?
C00W P002 N009 C00R -125.4(2) . . . . ?
C00W C01D C01M C01J 0.6(5) . . . . ?
C00W C01F C01N C01J -0.2(5) . . . . ?
C00X C00H C00Z C01B 1.8(4) . . . . ?
C00X C01L C01O C01B -0.3(5) . . . . ?
C00Y C00T C019 C01E -3.2(4) . . . . ?
C00Z C00H C00X C010 177.5(2) . . . . ?
C00Z C00H C00X C01L -1.6(4) . . . . ?
C00Z C01B C01O C01L 0.6(5) . . . . ?
C010 C00K C00N N00A -27.5(4) . . . . ?
C010 C00K C00N C00P 145.2(3) . . . . ?
C010 C00X C01L C01O -178.0(3) . . . . ?
C011 C00L C00P N00C 16.8(4) . . . . ?
C011 C00L C00P C00N -156.6(3) . . . . ?
C011 C00Y C01I C01G 177.2(3) . . . . ?
C012 C017 C01K C01Q -177.9(4) . . . . ?
C013 C00S C015 C016 0.2(5) . . . . ?
C014 C01C C01H C01A -1.2(5) . . . . ?
C015 C00S C013 C00R -0.9(4) . . . . ?
C016 C00Q C00R N009 178.9(3) . . . . ?
C016 C00Q C00R C013 -0.7(4) . . . . ?
C016 C00Q C00U C00O -179.0(3) . . . . ?
C017 C00V C018 C01P 1.7(5) . . . . ?
C017 C01K C01Q C01P 1.0(6) . . . . ?
C018 C00V C017 C012 176.8(3) . . . . ?
C018 C00V C017 C01K -2.3(5) . . . . ?
C018 C01P C01Q C01K -1.6(6) . . . . ?
C019 C00T C00Y C011 -175.2(2) . . . . ?
C019 C00T C00Y C01I 3.0(4) . . . . ?
C019 C01E C01G C01I 1.4(5) . . . . ?
C01A C00J C00M C014 -1.1(4) . . . . ?
C01D C00W C01F C01N -0.1(4) . . . . ?
C01E C01G C01I C00Y -1.6(5) . . . . ?
C01F C00W C01D C01M -0.1(5) . . . . ?
C01I C00Y C011 C00L -179.0(3) . . . . ?
C01L C00X C010 C00K 178.1(3) . . . . ?
C01M C01J C01N C01F 0.8(5) . . . . ?
C01N C01J C01M C01D -0.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 1900Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.9[CH2Cl2] per Formula Unit which account for 336 electrons per unit cell.However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (304e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.076 0.250 474.7 75.5 '1.8 DCM'
2 0.000 -0.076 0.750 474.7 75.6 '1.8 DCM'
3 0.500 0.576 0.250 474.7 75.5 '1.8 DCM'
4 0.500 0.424 0.750 474.7 75.6 '1.8 DCM'

_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_r174_0m
_database_code_depnum_ccdc_archive 'CCDC 2251030'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 N4 P2'
_chemical_formula_sum            'C50 H32 N4 P2'
_chemical_formula_weight         750.73
_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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.5627(8)
_cell_length_b                   11.9783(9)
_cell_length_c                   16.2773(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.758(2)
_cell_angle_gamma                90
_cell_volume                     2158.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.9483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         2.505
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           30.0
_diffrn_source_power             1.5
_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                3440
_reflns_number_total             4428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.045
_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)+(0.0569P)²+0.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_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
P001 P 0.31904(4) 0.69526(4) 0.00595(3) 0.02228(12) Uani 1 1 d . . . . .
N002 N 0.30963(12) 0.76956(11) 0.49993(8) 0.0212(3) Uani 1 1 d . . . . .
N003 N 0.42393(12) 0.77733(12) 0.07477(8) 0.0228(3) Uani 1 1 d . . . . .
C004 C 0.35780(14) 0.80715(13) 0.43434(9) 0.0199(3) Uani 1 1 d . . . . .
C005 C 0.30232(16) 0.57891(14) 0.07324(10) 0.0267(4) Uani 1 1 d . . . . .
C006 C 0.42336(14) 0.82238(13) 0.15452(10) 0.0209(3) Uani 1 1 d . . . . .
C007 C 0.33006(14) 0.80016(13) 0.19813(10) 0.0197(3) Uani 1 1 d . . . . .
C008 C 0.29622(14) 0.79707(13) 0.34150(10) 0.0194(3) Uani 1 1 d . . . . .
C009 C 0.37129(14) 0.79491(13) 0.28766(10) 0.0214(3) Uani 1 1 d . . . . .
H009 H 0.455923 0.789511 0.313729 0.026 Uiso 1 1 calc R U . . .
C00A C 0.49104(14) 0.85222(14) 0.56233(10) 0.0235(4) Uani 1 1 d . . . . .
C00B C 0.52118(14) 0.82543(14) 0.05229(10) 0.0239(4) Uani 1 1 d . . . . .
C00C C 0.51825(15) 0.89341(15) 0.18218(11) 0.0276(4) Uani 1 1 d . . . . .
H00C H 0.539069 0.933235 0.234888 0.033 Uiso 1 1 calc R U . . .
C00D C 0.46735(14) 0.85577(14) 0.47126(10) 0.0246(4) Uani 1 1 d . . . . .
H00D H 0.519166 0.886781 0.441338 0.030 Uiso 1 1 calc R U . . .
C00E C 0.39127(14) 0.79887(13) 0.57878(10) 0.0215(3) Uani 1 1 d . . . . .
C00F C 0.58161(14) 0.89818(14) 0.11857(11) 0.0249(4) Uani 1 1 d . . . . .
C00G C 0.38150(16) 0.78559(14) 0.66164(10) 0.0272(4) Uani 1 1 d . . . . .
H00G H 0.314090 0.748917 0.671826 0.033 Uiso 1 1 calc R U . . .
C00H C 0.58380(15) 0.89396(15) 0.63181(11) 0.0289(4) Uani 1 1 d . . . . .
H00H H 0.651953 0.930245 0.622436 0.035 Uiso 1 1 calc R U . . .
C00I C 0.57407(16) 0.88131(15) 0.71347(11) 0.0310(4) Uani 1 1 d . . . . .
H00I H 0.636351 0.909211 0.760729 0.037 Uiso 1 1 calc R U . . .
C00J C 0.47409(17) 0.82806(15) 0.72842(11) 0.0313(4) Uani 1 1 d . . . . .
H00J H 0.469795 0.820976 0.785601 0.038 Uiso 1 1 calc R U . . .
C00K C 0.71715(16) 0.94500(16) 0.03676(12) 0.0335(4) Uani 1 1 d . . . . .
H00K H 0.783368 0.986842 0.029596 0.040 Uiso 1 1 calc R U . . .
C00L C 0.68119(15) 0.95944(15) 0.10984(12) 0.0309(4) Uani 1 1 d . . . . .
H00L H 0.722889 1.009787 0.153439 0.037 Uiso 1 1 calc R U . . .
C00M C 0.55950(17) 0.80846(17) -0.02030(11) 0.0343(4) Uani 1 1 d . . . . .
H00M H 0.519764 0.756816 -0.063537 0.041 Uiso 1 1 calc R U . . .
C00N C 0.65729(17) 0.86946(18) -0.02701(12) 0.0386(5) Uani 1 1 d . . . . .
H00N H 0.684884 0.860064 -0.076187 0.046 Uiso 1 1 calc R U . . .
C00O C 0.19080(19) 0.53351(17) 0.06914(14) 0.0428(5) Uani 1 1 d . . . . .
H00O H 0.119322 0.571102 0.037848 0.051 Uiso 1 1 calc R U . . .
C00P C 0.4054(2) 0.52253(17) 0.12019(14) 0.0449(5) Uani 1 1 d . . . . .
H00P H 0.482996 0.552182 0.124015 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.2848(3) 0.37845(18) 0.15588(14) 0.0552(6) Uani 1 1 d . . . . .
H00Q H 0.278973 0.309618 0.183396 0.066 Uiso 1 1 calc R U . . .
C00R C 0.1821(2) 0.43340(19) 0.11032(17) 0.0564(6) Uani 1 1 d . . . . .
H00R H 0.104975 0.403009 0.106920 0.068 Uiso 1 1 calc R U . . .
C00S C 0.3954(3) 0.42323(19) 0.16145(15) 0.0578(7) Uani 1 1 d . . . . .
H00S H 0.466373 0.385921 0.193968 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N002 1.7124(14) 2 ?
P001 N003 1.7055(14) . ?
P001 C005 1.8169(18) . ?
N002 C004 1.413(2) . ?
N002 C00E 1.4011(19) . ?
N003 C006 1.4077(19) . ?
N003 C00B 1.403(2) . ?
C004 C008 1.478(2) . ?
C004 C00D 1.366(2) . ?
C005 C00O 1.383(3) . ?
C005 C00P 1.391(3) . ?
C006 C007 1.476(2) . ?
C006 C00C 1.359(2) . ?
C007 C008 1.416(2) 2 ?
C007 C009 1.398(2) . ?
C008 C009 1.400(2) . ?
C009 H009 0.9500 . ?
C00A C00D 1.428(2) . ?
C00A C00E 1.410(2) . ?
C00A C00H 1.407(2) . ?
C00B C00F 1.406(2) . ?
C00B C00M 1.391(2) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.432(2) . ?
C00D H00D 0.9500 . ?
C00E C00G 1.395(2) . ?
C00F C00L 1.407(2) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.384(2) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.374(2) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.402(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.380(3) . ?
C00K C00N 1.400(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.377(3) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00R 1.392(3) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.387(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.373(3) . ?
C00Q C00S 1.365(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 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
N002 P001 C005 100.99(7) 2 . ?
N003 P001 N002 100.31(7) . 2 ?
N003 P001 C005 103.02(7) . . ?
C004 N002 P001 130.46(11) . 2 ?
C00E N002 P001 121.77(11) . 2 ?
C00E N002 C004 107.70(13) . . ?
C006 N003 P001 129.43(11) . . ?
C00B N003 P001 122.50(11) . . ?
C00B N003 C006 107.48(13) . . ?
N002 C004 C008 124.61(14) . . ?
C00D C004 N002 108.73(13) . . ?
C00D C004 C008 126.64(15) . . ?
C00O C005 P001 122.16(14) . . ?
C00O C005 C00P 118.34(18) . . ?
C00P C005 P001 118.70(15) . . ?
N003 C006 C007 124.94(14) . . ?
C00C C006 N003 109.12(14) . . ?
C00C C006 C007 125.86(14) . . ?
C008 C007 C006 125.87(14) 2 . ?
C009 C007 C006 115.63(14) . . ?
C009 C007 C008 118.06(14) . 2 ?
C007 C008 C004 126.36(14) 2 . ?
C009 C008 C004 116.02(14) . . ?
C009 C008 C007 117.33(14) . 2 ?
C007 C009 C008 124.40(15) . . ?
C007 C009 H009 117.8 . . ?
C008 C009 H009 117.8 . . ?
C00E C00A C00D 106.73(14) . . ?
C00H C00A C00D 134.20(16) . . ?
C00H C00A C00E 118.96(15) . . ?
N003 C00B C00F 108.23(14) . . ?
C00M C00B N003 129.57(16) . . ?
C00M C00B C00F 122.19(16) . . ?
C006 C00C H00C 125.7 . . ?
C006 C00C C00F 108.55(15) . . ?
C00F C00C H00C 125.7 . . ?
C004 C00D C00A 108.66(15) . . ?
C004 C00D H00D 125.7 . . ?
C00A C00D H00D 125.7 . . ?
N002 C00E C00A 108.16(14) . . ?
C00G C00E N002 129.51(15) . . ?
C00G C00E C00A 122.27(15) . . ?
C00B C00F C00C 106.59(14) . . ?
C00B C00F C00L 119.07(16) . . ?
C00L C00F C00C 134.30(16) . . ?
C00E C00G H00G 121.4 . . ?
C00J C00G C00E 117.23(17) . . ?
C00J C00G H00G 121.4 . . ?
C00A C00H H00H 120.6 . . ?
C00I C00H C00A 118.83(17) . . ?
C00I C00H H00H 120.6 . . ?
C00H C00I H00I 119.3 . . ?
C00H C00I C00J 121.31(16) . . ?
C00J C00I H00I 119.3 . . ?
C00G C00J C00I 121.39(16) . . ?
C00G C00J H00J 119.3 . . ?
C00I C00J H00J 119.3 . . ?
C00L C00K H00K 119.6 . . ?
C00L C00K C00N 120.85(17) . . ?
C00N C00K H00K 119.6 . . ?
C00F C00L H00L 120.6 . . ?
C00K C00L C00F 118.73(17) . . ?
C00K C00L H00L 120.6 . . ?
C00B C00M H00M 121.3 . . ?
C00N C00M C00B 117.37(17) . . ?
C00N C00M H00M 121.3 . . ?
C00K C00N H00N 119.1 . . ?
C00M C00N C00K 121.73(17) . . ?
C00M C00N H00N 119.1 . . ?
C005 C00O H00O 119.6 . . ?
C005 C00O C00R 120.8(2) . . ?
C00R C00O H00O 119.6 . . ?
C005 C00P H00P 119.9 . . ?
C00S C00P C005 120.3(2) . . ?
C00S C00P H00P 119.9 . . ?
C00R C00Q H00Q 120.2 . . ?
C00S C00Q H00Q 120.2 . . ?
C00S C00Q C00R 119.7(2) . . ?
C00O C00R H00R 119.9 . . ?
C00Q C00R C00O 120.1(2) . . ?
C00Q C00R H00R 119.9 . . ?
C00P C00S H00S 119.6 . . ?
C00Q C00S C00P 120.8(2) . . ?
C00Q C00S H00S 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N002 C004 C008 6.0(2) 2 . . . ?
P001 N002 C004 C00D -175.45(12) 2 . . . ?
P001 N002 C00E C00A 175.96(11) 2 . . . ?
P001 N002 C00E C00G -6.6(2) 2 . . . ?
P001 N003 C006 C007 4.0(2) . . . . ?
P001 N003 C006 C00C -172.81(13) . . . . ?
P001 N003 C00B C00F 172.99(11) . . . . ?
P001 N003 C00B C00M -7.9(3) . . . . ?
P001 C005 C00O C00R 169.03(17) . . . . ?
P001 C005 C00P C00S -169.87(17) . . . . ?
N002 P001 N003 C006 49.22(15) 2 . . . ?
N002 P001 N003 C00B -120.79(13) 2 . . . ?
N002 P001 C005 C00O 34.78(17) 2 . . . ?
N002 P001 C005 C00P -155.63(15) 2 . . . ?
N002 C004 C008 C007 31.8(3) . . . 2 ?
N002 C004 C008 C009 -154.68(15) . . . . ?
N002 C004 C00D C00A -1.08(18) . . . . ?
N002 C00E C00G C00J -176.56(16) . . . . ?
N003 P001 C005 C00O 138.20(16) . . . . ?
N003 P001 C005 C00P -52.21(16) . . . . ?
N003 C006 C007 C008 -42.8(2) . . . 2 ?
N003 C006 C007 C009 145.02(15) . . . . ?
N003 C006 C00C C00F 1.54(19) . . . . ?
N003 C00B C00F C00C -0.15(18) . . . . ?
N003 C00B C00F C00L -178.16(15) . . . . ?
N003 C00B C00M C00N 178.46(17) . . . . ?
C004 N002 C00E C00A -1.29(17) . . . . ?
C004 N002 C00E C00G 176.12(16) . . . . ?
C004 C008 C009 C007 -171.45(15) . . . . ?
C005 P001 N003 C006 -54.72(16) . . . . ?
C005 P001 N003 C00B 135.27(13) . . . . ?
C005 C00O C00R C00Q 0.1(3) . . . . ?
C005 C00P C00S C00Q 0.8(4) . . . . ?
C006 N003 C00B C00F 1.07(18) . . . . ?
C006 N003 C00B C00M -179.83(18) . . . . ?
C006 C007 C009 C008 166.67(15) . . . . ?
C006 C00C C00F C00B -0.86(19) . . . . ?
C006 C00C C00F C00L 176.71(18) . . . . ?
C007 C006 C00C C00F -175.27(15) . . . . ?
C007 C008 C009 C007 2.7(2) 2 . . . ?
C008 C004 C00D C00A 177.40(15) . . . . ?
C008 C007 C009 C008 -6.1(2) 2 . . . ?
C00A C00E C00G C00J 0.5(2) . . . . ?
C00A C00H C00I C00J 0.0(3) . . . . ?
C00B N003 C006 C007 175.21(15) . . . . ?
C00B N003 C006 C00C -1.63(18) . . . . ?
C00B C00F C00L C00K -0.8(3) . . . . ?
C00B C00M C00N C00K 0.6(3) . . . . ?
C00C C006 C007 C008 133.50(18) . . . 2 ?
C00C C006 C007 C009 -38.7(2) . . . . ?
C00C C00F C00L C00K -178.09(19) . . . . ?
C00D C004 C008 C007 -146.49(17) . . . 2 ?
C00D C004 C008 C009 27.1(2) . . . . ?
C00D C00A C00E N002 0.64(17) . . . . ?
C00D C00A C00E C00G -177.00(15) . . . . ?
C00D C00A C00H C00I 175.66(18) . . . . ?
C00E N002 C004 C008 -177.04(14) . . . . ?
C00E N002 C004 C00D 1.48(18) . . . . ?
C00E C00A C00D C004 0.28(18) . . . . ?
C00E C00A C00H C00I 0.0(2) . . . . ?
C00E C00G C00J C00I -0.6(2) . . . . ?
C00F C00B C00M C00N -2.5(3) . . . . ?
C00H C00A C00D C004 -175.75(18) . . . . ?
C00H C00A C00E N002 177.39(14) . . . . ?
C00H C00A C00E C00G -0.3(2) . . . . ?
C00H C00I C00J C00G 0.3(3) . . . . ?
C00L C00K C00N C00M 1.2(3) . . . . ?
C00M C00B C00F C00C -179.33(17) . . . . ?
C00M C00B C00F C00L 2.7(3) . . . . ?
C00N C00K C00L C00F -1.1(3) . . . . ?
C00O C005 C00P C00S 0.1(3) . . . . ?
C00P C005 C00O C00R -0.6(3) . . . . ?
C00R C00Q C00S C00P -1.3(4) . . . . ?
C00S C00Q C00R C00O 0.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 114 electrons were 
found in a volume of 440Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C6H14] per Formula Unit 
which account for 100 electrons per unit cell. However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (114e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.422 0.750 219.5 56.4 ?
2 -0.250 0.578 0.250 219.5 56.4 ?

_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_cu_nbz2psd1_0m
_database_code_depnum_ccdc_archive 'CCDC 2251029'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;Shanghaitech University
China
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N6 P2 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H46 N6 O2 P2 S2'
_chemical_formula_weight         961.05
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.4368(7)
_cell_length_b                   9.9144(6)
_cell_length_c                   20.5690(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.445(2)
_cell_angle_gamma                90
_cell_volume                     2332.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.55
_cell_measurement_theta_min      4.41
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.1216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.817
_diffrn_reflns_theta_min         4.409
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                4362
_reflns_number_total             4754
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.103
_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)+(0.1414P)²+0.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00W(H00C,H00D), C00X(H00F,H00G), C00Y(H00S,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U)
;
_atom_sites_solution_hydrogens   geom
_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
P001 P 0.25242(5) 0.80122(5) 0.52228(2) 0.0487(2) Uani 1 1 d . . . . .
S002 S 0.15461(5) 0.95409(6) 0.53900(3) 0.0597(2) Uani 1 1 d . . . . .
N003 N 0.45207(15) 0.43222(17) 0.55190(8) 0.0476(4) Uani 1 1 d . . . . .
N004 N 0.71280(15) 0.22300(18) 0.55700(8) 0.0486(4) Uani 1 1 d . . . . .
N005 N 0.19758(15) 0.64837(19) 0.54243(8) 0.0502(4) Uani 1 1 d . . . . .
C006 C 0.62353(18) 0.3132(2) 0.57724(10) 0.0486(4) Uani 1 1 d . . . . .
C007 C 0.38837(18) 0.5217(2) 0.51902(9) 0.0474(4) Uani 1 1 d . . . . .
C008 C 0.60590(18) 0.2985(2) 0.64204(10) 0.0500(5) Uani 1 1 d . . . . .
H008 H 0.548968 0.344727 0.666969 0.060 Uiso 1 1 calc R U . . .
C009 C 0.56268(17) 0.4083(2) 0.53431(9) 0.0468(4) Uani 1 1 d . . . . .
C00A C 0.68735(19) 0.2018(2) 0.66623(10) 0.0512(5) Uani 1 1 d . . . . .
C00B C 0.26610(18) 0.5301(2) 0.54085(10) 0.0482(4) Uani 1 1 d . . . . .
C00C C 0.08591(17) 0.6118(2) 0.56590(9) 0.0503(5) Uani 1 1 d . . . . .
C00D C 0.75424(18) 0.1564(2) 0.61345(10) 0.0496(4) Uani 1 1 d . . . . .
C00E C 0.20173(19) 0.4242(2) 0.56260(10) 0.0531(5) Uani 1 1 d . . . . .
H00E H 0.227758 0.333532 0.566376 0.064 Uiso 1 1 calc R U . . .
C00F C 0.39026(19) 0.8075(2) 0.56550(11) 0.0507(5) Uani 1 1 d . . . . .
C00G C 0.08859(19) 0.4730(2) 0.57871(10) 0.0537(5) Uani 1 1 d . . . . .
C00H C 0.7112(2) 0.1539(2) 0.72922(11) 0.0590(5) Uani 1 1 d . . . . .
H00H H 0.665939 0.183139 0.765099 0.071 Uiso 1 1 calc R U . . .
C00I C 0.5938(2) 0.8658(2) 0.57345(12) 0.0600(5) Uani 1 1 d . . . . .
H00I H 0.663746 0.896474 0.553695 0.072 Uiso 1 1 calc R U . . .
C00J C 0.4924(2) 0.8524(2) 0.53654(11) 0.0536(5) Uani 1 1 d . . . . .
H00J H 0.492806 0.874070 0.491545 0.064 Uiso 1 1 calc R U . . .
C00K C -0.0146(2) 0.6881(3) 0.57554(11) 0.0580(5) Uani 1 1 d . . . . .
H00K H -0.016590 0.781807 0.565932 0.070 Uiso 1 1 calc R U . . .
C00L C 0.8017(2) 0.0634(2) 0.73790(12) 0.0624(6) Uani 1 1 d . . . . .
H00L H 0.818564 0.029575 0.780144 0.075 Uiso 1 1 calc R U . . .
C00M C 0.3896(2) 0.7761(3) 0.63161(11) 0.0593(5) Uani 1 1 d . . . . .
H00M H 0.319570 0.746124 0.651449 0.071 Uiso 1 1 calc R U . . .
C00N C 0.8465(2) 0.0662(2) 0.62252(12) 0.0556(5) Uani 1 1 d . . . . .
H00N H 0.892360 0.036726 0.586930 0.067 Uiso 1 1 calc R U . . .
C00O C -0.1115(2) 0.6218(3) 0.59970(11) 0.0622(6) Uani 1 1 d . . . . .
H00O H -0.181287 0.671490 0.606758 0.075 Uiso 1 1 calc R U . . .
C00P C 0.8690(2) 0.0210(3) 0.68493(12) 0.0610(5) Uani 1 1 d . . . . .
H00P H 0.931613 -0.040326 0.692158 0.073 Uiso 1 1 calc R U . . .
C00Q C -0.1097(2) 0.4846(3) 0.61397(11) 0.0630(6) Uani 1 1 d . . . . .
H00Q H -0.177419 0.443039 0.631353 0.076 Uiso 1 1 calc R U . . .
C00R C 0.5932(2) 0.8342(3) 0.63938(12) 0.0638(6) Uani 1 1 d . . . . .
H00R H 0.662659 0.843599 0.664625 0.077 Uiso 1 1 calc R U . . .
O00S O 0.3082(3) 0.6602(4) 0.80803(15) 0.1146(9) Uani 1 1 d . . . . .
C00T C -0.0112(2) 0.4084(3) 0.60325(11) 0.0608(5) Uani 1 1 d . . . . .
H00T H -0.010576 0.314426 0.612225 0.073 Uiso 1 1 calc R U . . .
C00U C 0.4909(2) 0.7887(3) 0.66834(13) 0.0664(6) Uani 1 1 d . . . . .
H00U H 0.490574 0.766410 0.713252 0.080 Uiso 1 1 calc R U . . .
C00V C 0.1802(3) 0.6629(4) 0.82084(18) 0.0908(9) Uani 1 1 d . . . . .
H00A H 0.153801 0.754971 0.832098 0.109 Uiso 1 1 calc R U . . .
H00B H 0.159681 0.600635 0.856623 0.109 Uiso 1 1 calc R U . . .
C00W C 0.3239(4) 0.5534(5) 0.7641(2) 0.1067(13) Uani 1 1 d . . . . .
H00C H 0.351188 0.472275 0.787781 0.128 Uiso 1 1 calc R U . . .
H00D H 0.384265 0.578156 0.731934 0.128 Uiso 1 1 calc R U . . .
C00X C 0.1269(3) 0.6168(5) 0.75721(18) 0.0950(10) Uani 1 1 d . . . . .
H00F H 0.052026 0.569042 0.764229 0.114 Uiso 1 1 calc R U . . .
H00G H 0.113309 0.693913 0.727498 0.114 Uiso 1 1 calc R U . . .
C00Y C 0.2170(4) 0.5246(5) 0.7314(2) 0.1021(11) Uani 1 1 d . . . . .
H00S H 0.194055 0.429639 0.739053 0.123 Uiso 1 1 calc R U . . .
H00V H 0.225777 0.538318 0.684010 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 S002 1.9164(7) . ?
P001 N004 1.6986(18) 3_666 ?
P001 N005 1.6929(18) . ?
P001 C00F 1.805(2) . ?
N003 C007 1.330(3) . ?
N003 C009 1.340(3) . ?
N004 C006 1.422(3) . ?
N004 C00D 1.414(3) . ?
N005 C00B 1.411(3) . ?
N005 C00C 1.416(3) . ?
C006 C008 1.357(3) . ?
C006 C009 1.464(3) . ?
C007 C009 1.417(3) 3_666 ?
C007 C00B 1.474(3) . ?
C008 H008 0.9500 . ?
C008 C00A 1.423(3) . ?
C00A C00D 1.407(3) . ?
C00A C00H 1.405(3) . ?
C00B C00E 1.360(3) . ?
C00C C00G 1.402(3) . ?
C00C C00K 1.391(3) . ?
C00D C00N 1.395(3) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.423(3) . ?
C00F C00J 1.389(3) . ?
C00F C00M 1.395(3) . ?
C00G C00T 1.405(3) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.380(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.388(3) . ?
C00I C00R 1.392(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.384(3) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.404(4) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.383(4) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.382(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.392(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.376(4) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.392(4) . ?
O00S C00V 1.489(5) . ?
O00S C00W 1.405(5) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C00X 1.510(5) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00W C00Y 1.420(6) . ?
C00X H00F 0.9900 . ?
C00X H00G 0.9900 . ?
C00X C00Y 1.480(6) . ?
C00Y H00S 0.9900 . ?
C00Y H00V 0.9900 . ?

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
N004 P001 S002 115.18(7) 3_666 . ?
N004 P001 C00F 105.52(9) 3_666 . ?
N005 P001 S002 116.49(7) . . ?
N005 P001 N004 101.45(9) . 3_666 ?
N005 P001 C00F 103.53(9) . . ?
C00F P001 S002 113.16(7) . . ?
C007 N003 C009 119.70(17) . . ?
C006 N004 P001 122.96(14) . 3_666 ?
C00D N004 P001 129.99(14) . 3_666 ?
C00D N004 C006 106.86(16) . . ?
C00B N005 P001 122.10(14) . . ?
C00B N005 C00C 107.33(17) . . ?
C00C N005 P001 130.50(16) . . ?
N004 C006 C009 124.58(18) . . ?
C008 C006 N004 109.41(18) . . ?
C008 C006 C009 126.00(19) . . ?
N003 C007 C009 120.15(18) . 3_666 ?
N003 C007 C00B 113.56(17) . . ?
C009 C007 C00B 126.14(18) 3_666 . ?
C006 C008 H008 125.9 . . ?
C006 C008 C00A 108.29(19) . . ?
C00A C008 H008 125.9 . . ?
N003 C009 C006 113.35(17) . . ?
N003 C009 C007 120.16(18) . 3_666 ?
C007 C009 C006 126.39(18) 3_666 . ?
C00D C00A C008 107.69(18) . . ?
C00H C00A C008 132.2(2) . . ?
C00H C00A C00D 120.0(2) . . ?
N005 C00B C007 125.60(18) . . ?
C00E C00B N005 109.38(18) . . ?
C00E C00B C007 125.02(19) . . ?
C00G C00C N005 107.27(18) . . ?
C00K C00C N005 131.1(2) . . ?
C00K C00C C00G 121.6(2) . . ?
C00A C00D N004 107.67(18) . . ?
C00N C00D N004 131.1(2) . . ?
C00N C00D C00A 121.1(2) . . ?
C00B C00E H00E 126.0 . . ?
C00B C00E C00G 108.1(2) . . ?
C00G C00E H00E 126.0 . . ?
C00J C00F P001 122.28(17) . . ?
C00J C00F C00M 120.0(2) . . ?
C00M C00F P001 117.49(17) . . ?
C00C C00G C00E 107.96(19) . . ?
C00C C00G C00T 119.9(2) . . ?
C00T C00G C00E 132.2(2) . . ?
C00A C00H H00H 120.7 . . ?
C00L C00H C00A 118.6(2) . . ?
C00L C00H H00H 120.7 . . ?
C00J C00I H00I 120.0 . . ?
C00J C00I C00R 120.1(2) . . ?
C00R C00I H00I 120.0 . . ?
C00F C00J H00J 120.1 . . ?
C00I C00J C00F 119.9(2) . . ?
C00I C00J H00J 120.1 . . ?
C00C C00K H00K 121.4 . . ?
C00O C00K C00C 117.2(2) . . ?
C00O C00K H00K 121.4 . . ?
C00H C00L H00L 119.7 . . ?
C00H C00L C00P 120.7(2) . . ?
C00P C00L H00L 119.7 . . ?
C00F C00M H00M 119.9 . . ?
C00U C00M C00F 120.1(2) . . ?
C00U C00M H00M 119.9 . . ?
C00D C00N H00N 121.1 . . ?
C00P C00N C00D 117.9(2) . . ?
C00P C00N H00N 121.1 . . ?
C00K C00O H00O 119.0 . . ?
C00K C00O C00Q 121.9(2) . . ?
C00Q C00O H00O 119.0 . . ?
C00L C00P H00P 119.2 . . ?
C00N C00P C00L 121.6(2) . . ?
C00N C00P H00P 119.2 . . ?
C00O C00Q H00Q 119.5 . . ?
C00T C00Q C00O 120.9(2) . . ?
C00T C00Q H00Q 119.5 . . ?
C00I C00R H00R 120.0 . . ?
C00I C00R C00U 120.0(2) . . ?
C00U C00R H00R 120.0 . . ?
C00W O00S C00V 105.0(3) . . ?
C00G C00T H00T 120.8 . . ?
C00Q C00T C00G 118.4(3) . . ?
C00Q C00T H00T 120.8 . . ?
C00M C00U C00R 119.9(2) . . ?
C00M C00U H00U 120.1 . . ?
C00R C00U H00U 120.1 . . ?
O00S C00V H00A 111.1 . . ?
O00S C00V H00B 111.1 . . ?
O00S C00V C00X 103.4(3) . . ?
H00A C00V H00B 109.0 . . ?
C00X C00V H00A 111.1 . . ?
C00X C00V H00B 111.1 . . ?
O00S C00W H00C 109.7 . . ?
O00S C00W H00D 109.7 . . ?
O00S C00W C00Y 110.0(3) . . ?
H00C C00W H00D 108.2 . . ?
C00Y C00W H00C 109.7 . . ?
C00Y C00W H00D 109.7 . . ?
C00V C00X H00F 111.2 . . ?
C00V C00X H00G 111.2 . . ?
H00F C00X H00G 109.1 . . ?
C00Y C00X C00V 102.7(3) . . ?
C00Y C00X H00F 111.2 . . ?
C00Y C00X H00G 111.2 . . ?
C00W C00Y C00X 107.8(3) . . ?
C00W C00Y H00S 110.1 . . ?
C00W C00Y H00V 110.1 . . ?
C00X C00Y H00S 110.1 . . ?
C00X C00Y H00V 110.1 . . ?
H00S C00Y H00V 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N004 C006 C008 172.35(15) 3_666 . . . ?
P001 N004 C006 C009 -8.8(3) 3_666 . . . ?
P001 N004 C00D C00A -172.56(15) 3_666 . . . ?
P001 N004 C00D C00N 10.5(3) 3_666 . . . ?
P001 N005 C00B C007 -3.3(3) . . . . ?
P001 N005 C00B C00E 176.76(15) . . . . ?
P001 N005 C00C C00G -176.34(16) . . . . ?
P001 N005 C00C C00K 4.8(3) . . . . ?
P001 C00F C00J C00I 174.66(17) . . . . ?
P001 C00F C00M C00U -175.3(2) . . . . ?
S002 P001 N005 C00B -171.31(14) . . . . ?
S002 P001 N005 C00C 5.1(2) . . . . ?
S002 P001 C00F C00J -97.91(18) . . . . ?
S002 P001 C00F C00M 76.68(19) . . . . ?
N003 C007 C00B N005 145.27(19) . . . . ?
N003 C007 C00B C00E -34.8(3) . . . . ?
N004 P001 N005 C00B 62.81(17) 3_666 . . . ?
N004 P001 N005 C00C -120.73(18) 3_666 . . . ?
N004 P001 C00F C00J 28.9(2) 3_666 . . . ?
N004 P001 C00F C00M -156.51(18) 3_666 . . . ?
N004 C006 C008 C00A 2.5(2) . . . . ?
N004 C006 C009 N003 148.87(19) . . . . ?
N004 C006 C009 C007 -34.7(3) . . . 3_666 ?
N004 C00D C00N C00P 177.6(2) . . . . ?
N005 P001 C00F C00J 135.08(18) . . . . ?
N005 P001 C00F C00M -50.3(2) . . . . ?
N005 C00B C00E C00G 0.1(2) . . . . ?
N005 C00C C00G C00E -0.4(2) . . . . ?
N005 C00C C00G C00T 179.53(19) . . . . ?
N005 C00C C00K C00O -179.9(2) . . . . ?
C006 N004 C00D C00A 2.5(2) . . . . ?
C006 N004 C00D C00N -174.5(2) . . . . ?
C006 C008 C00A C00D -0.9(2) . . . . ?
C006 C008 C00A C00H 176.5(2) . . . . ?
C007 N003 C009 C006 176.74(17) . . . . ?
C007 N003 C009 C007 0.1(3) . . . 3_666 ?
C007 C00B C00E C00G -179.77(18) . . . . ?
C008 C006 C009 N003 -32.4(3) . . . . ?
C008 C006 C009 C007 144.0(2) . . . 3_666 ?
C008 C00A C00D N004 -1.0(2) . . . . ?
C008 C00A C00D C00N 176.3(2) . . . . ?
C008 C00A C00H C00L -176.4(2) . . . . ?
C009 N003 C007 C009 -0.1(3) . . . 3_666 ?
C009 N003 C007 C00B 175.80(17) . . . . ?
C009 C006 C008 C00A -176.38(19) . . . . ?
C009 C007 C00B N005 -39.1(3) 3_666 . . . ?
C009 C007 C00B C00E 140.8(2) 3_666 . . . ?
C00A C00D C00N C00P 1.0(3) . . . . ?
C00A C00H C00L C00P 0.4(4) . . . . ?
C00B N005 C00C C00G 0.5(2) . . . . ?
C00B N005 C00C C00K -178.4(2) . . . . ?
C00B C00E C00G C00C 0.2(2) . . . . ?
C00B C00E C00G C00T -179.8(2) . . . . ?
C00C N005 C00B C007 179.50(18) . . . . ?
C00C N005 C00B C00E -0.4(2) . . . . ?
C00C C00G C00T C00Q 0.1(3) . . . . ?
C00C C00K C00O C00Q 0.0(3) . . . . ?
C00D N004 C006 C008 -3.1(2) . . . . ?
C00D N004 C006 C009 175.80(18) . . . . ?
C00D C00A C00H C00L 0.7(3) . . . . ?
C00D C00N C00P C00L 0.2(4) . . . . ?
C00E C00G C00T C00Q -179.9(2) . . . . ?
C00F P001 N005 C00B -46.43(18) . . . . ?
C00F P001 N005 C00C 130.03(18) . . . . ?
C00F C00M C00U C00R 0.7(4) . . . . ?
C00G C00C C00K C00O 1.4(3) . . . . ?
C00H C00A C00D N004 -178.8(2) . . . . ?
C00H C00A C00D C00N -1.5(3) . . . . ?
C00H C00L C00P C00N -0.9(4) . . . . ?
C00I C00R C00U C00M -0.5(4) . . . . ?
C00J C00F C00M C00U -0.5(4) . . . . ?
C00J C00I C00R C00U 0.2(4) . . . . ?
C00K C00C C00G C00E 178.6(2) . . . . ?
C00K C00C C00G C00T -1.4(3) . . . . ?
C00K C00O C00Q C00T -1.3(4) . . . . ?
C00M C00F C00J C00I 0.2(3) . . . . ?
C00O C00Q C00T C00G 1.2(3) . . . . ?
C00R C00I C00J C00F 0.0(3) . . . . ?
O00S C00V C00X C00Y 31.0(4) . . . . ?
O00S C00W C00Y C00X -1.3(5) . . . . ?
C00V O00S C00W C00Y 21.4(5) . . . . ?
C00V C00X C00Y C00W -18.9(5) . . . . ?
C00W O00S C00V C00X -32.5(4) . . . . ?

_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_n2i4pox2_0m
_database_code_depnum_ccdc_archive 'CCDC 2251840'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N6 O2 P2'
_chemical_formula_sum            'C48 H30 N6 O2 P2'
_chemical_formula_weight         784.72
_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'
O O 0.0106 0.0060 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6939(9)
_cell_length_b                   21.6201(13)
_cell_length_c                   12.6481(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.801(2)
_cell_angle_gamma                90
_cell_volume                     4261.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9196.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      155.36
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3390
_reflns_number_total             4385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (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         0.239
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.043
_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)+(0.0613P)²+3.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T)
;
_atom_sites_solution_hydrogens   geom
_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
P001 P 0.74393(3) 0.39807(2) 0.15421(4) 0.02057(13) Uani 1 1 d . . . . .
O002 O 0.82918(8) 0.40825(6) 0.12205(10) 0.0281(3) Uani 1 1 d . . . . .
N003 N 0.53242(9) 0.34684(7) 0.35506(11) 0.0203(3) Uani 1 1 d . . . . .
N004 N 0.74764(8) 0.36555(7) 0.27510(11) 0.0194(3) Uani 1 1 d . . . . .
N005 N 0.31388(9) 0.34764(7) 0.42624(11) 0.0210(3) Uani 1 1 d . . . . .
C006 C 0.36792(11) 0.30076(8) 0.58107(14) 0.0208(4) Uani 1 1 d . . . . .
C007 C 0.58649(10) 0.34783(8) 0.28082(13) 0.0188(4) Uani 1 1 d . . . . .
C008 C 0.40095(10) 0.33321(8) 0.42059(14) 0.0195(4) Uani 1 1 d . . . . .
C009 C 0.82223(11) 0.35784(8) 0.34866(13) 0.0193(4) Uani 1 1 d . . . . .
C00A C 0.29345(11) 0.32746(8) 0.52651(13) 0.0204(4) Uani 1 1 d . . . . .
C00B C 0.70513(11) 0.33160(9) 0.42974(14) 0.0229(4) Uani 1 1 d . . . . .
H00B H 0.670259 0.318649 0.482110 0.027 Uiso 1 1 calc R . . . .
C00C C 0.67645(10) 0.34830(8) 0.32803(13) 0.0195(4) Uani 1 1 d . . . . .
C00D C 0.79641(11) 0.33680(8) 0.44454(14) 0.0218(4) Uani 1 1 d . . . . .
C00E C 0.44716(10) 0.34436(8) 0.32831(13) 0.0187(4) Uani 1 1 d . . . . .
C00F C 0.43410(11) 0.30513(8) 0.51262(14) 0.0221(4) Uani 1 1 d . . . . .
H00F H 0.491416 0.290851 0.528732 0.027 Uiso 1 1 calc R . . . .
C00G C 0.67795(11) 0.46520(8) 0.15763(14) 0.0234(4) Uani 1 1 d . . . . .
C00H C 0.96817(12) 0.35275(9) 0.42144(16) 0.0293(4) Uani 1 1 d . . . . .
H00H H 1.027465 0.357560 0.414767 0.035 Uiso 1 1 calc R . . . .
C00I C 0.90860(11) 0.36629(9) 0.33538(15) 0.0249(4) Uani 1 1 d . . . . .
H00I H 0.925530 0.380704 0.270049 0.030 Uiso 1 1 calc R . . . .
C00J C 0.21649(12) 0.33028(9) 0.57115(15) 0.0269(4) Uani 1 1 d . . . . .
H00J H 0.166244 0.347649 0.533328 0.032 Uiso 1 1 calc R . . . .
C00K C 0.85855(12) 0.32416(9) 0.53141(15) 0.0277(4) Uani 1 1 d . . . . .
H00K H 0.842171 0.310484 0.597465 0.033 Uiso 1 1 calc R . . . .
C00L C 0.36527(12) 0.27655(9) 0.68361(14) 0.0265(4) Uani 1 1 d . . . . .
H00L H 0.414572 0.257819 0.721304 0.032 Uiso 1 1 calc R . . . .
C00M C 0.21633(12) 0.30677(9) 0.67261(15) 0.0299(4) Uani 1 1 d . . . . .
H00M H 0.164947 0.308470 0.705372 0.036 Uiso 1 1 calc R . . . .
C00N C 0.28959(13) 0.28056(9) 0.72837(15) 0.0289(4) Uani 1 1 d . . . . .
H00N H 0.287218 0.265240 0.798354 0.035 Uiso 1 1 calc R . . . .
C00O C 0.94369(12) 0.33213(9) 0.51827(16) 0.0303(4) Uani 1 1 d . . . . .
H00O H 0.986534 0.323475 0.575911 0.036 Uiso 1 1 calc R . . . .
C00P C 0.63599(13) 0.48822(10) 0.06267(16) 0.0346(5) Uani 1 1 d . . . . .
H00P H 0.637052 0.465498 -0.001448 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.67545(15) 0.49899(10) 0.25066(17) 0.0406(5) Uani 1 1 d . . . . .
H00Q H 0.703391 0.483687 0.316187 0.049 Uiso 1 1 calc R . . . .
C00R C 0.59275(14) 0.54402(10) 0.06120(18) 0.0413(5) Uani 1 1 d . . . . .
H00R H 0.564351 0.559559 -0.003899 0.050 Uiso 1 1 calc R . . . .
C00S C 0.59081(15) 0.57689(10) 0.15333(19) 0.0448(6) Uani 1 1 d . . . . .
H00S H 0.560720 0.615059 0.152184 0.054 Uiso 1 1 calc R . . . .
C00T C 0.63254(18) 0.55465(11) 0.24803(19) 0.0541(7) Uani 1 1 d . . . . .
H00T H 0.631625 0.577866 0.311656 0.065 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
P001 O002 1.4603(13) . ?
P001 N004 1.6776(15) . ?
P001 N005 1.6819(15) 2_655 ?
P001 C00G 1.7865(19) . ?
N003 C007 1.338(2) . ?
N003 C00E 1.342(2) . ?
N004 C009 1.416(2) . ?
N004 C00C 1.419(2) . ?
N005 C008 1.412(2) . ?
N005 C00A 1.413(2) . ?
C006 C00A 1.409(2) . ?
C006 C00F 1.432(2) . ?
C006 C00L 1.404(2) . ?
C007 C00C 1.466(2) . ?
C007 C00E 1.420(2) 2_655 ?
C008 C00E 1.465(2) . ?
C008 C00F 1.360(2) . ?
C009 C00D 1.399(3) . ?
C009 C00I 1.398(2) . ?
C00A C00J 1.394(2) . ?
C00B C00C 1.360(2) . ?
C00B C00D 1.427(2) . ?
C00D C00K 1.407(2) . ?
C00G C00P 1.392(3) . ?
C00G C00Q 1.389(3) . ?
C00H C00I 1.380(2) . ?
C00H C00O 1.399(3) . ?
C00J C00M 1.381(3) . ?
C00K C00O 1.377(3) . ?
C00L C00N 1.378(3) . ?
C00M C00N 1.396(3) . ?
C00P C00R 1.383(3) . ?
C00Q C00T 1.378(3) . ?
C00R C00S 1.368(3) . ?
C00S C00T 1.382(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
O002 P001 N004 112.52(7) . . ?
O002 P001 N005 112.06(8) . 2_655 ?
O002 P001 C00G 115.92(8) . . ?
N004 P001 N005 103.75(7) . 2_655 ?
N004 P001 C00G 106.02(8) . . ?
N005 P001 C00G 105.58(8) 2_655 . ?
C007 N003 C00E 121.33(15) . . ?
C009 N004 P001 125.80(12) . . ?
C009 N004 C00C 107.14(13) . . ?
C00C N004 P001 126.59(11) . . ?
C008 N005 P001 124.66(12) . 2_655 ?
C008 N005 C00A 107.52(14) . . ?
C00A N005 P001 125.41(12) . 2_655 ?
C00A C006 C00F 107.21(15) . . ?
C00L C006 C00A 119.46(16) . . ?
C00L C006 C00F 133.32(17) . . ?
N003 C007 C00C 111.99(15) . . ?
N003 C007 C00E 119.17(15) . 2_655 ?
C00E C007 C00C 128.70(16) 2_655 . ?
N005 C008 C00E 125.26(15) . . ?
C00F C008 N005 109.25(15) . . ?
C00F C008 C00E 125.43(16) . . ?
C00D C009 N004 107.82(15) . . ?
C00I C009 N004 130.06(16) . . ?
C00I C009 C00D 122.09(16) . . ?
C006 C00A N005 107.63(15) . . ?
C00J C00A N005 130.50(16) . . ?
C00J C00A C006 121.87(16) . . ?
C00C C00B C00D 108.52(16) . . ?
N004 C00C C007 125.71(15) . . ?
C00B C00C N004 108.98(14) . . ?
C00B C00C C007 125.31(16) . . ?
C009 C00D C00B 107.53(15) . . ?
C009 C00D C00K 119.66(16) . . ?
C00K C00D C00B 132.80(17) . . ?
N003 C00E C007 119.19(15) . 2_655 ?
N003 C00E C008 112.25(15) . . ?
C007 C00E C008 128.37(15) 2_655 . ?
C008 C00F C006 108.38(15) . . ?
C00P C00G P001 119.08(15) . . ?
C00Q C00G P001 121.48(14) . . ?
C00Q C00G C00P 119.01(18) . . ?
C00I C00H C00O 121.84(17) . . ?
C00H C00I C009 116.98(17) . . ?
C00M C00J C00A 117.23(17) . . ?
C00O C00K C00D 118.33(17) . . ?
C00N C00L C006 118.51(17) . . ?
C00J C00M C00N 121.81(18) . . ?
C00L C00N C00M 121.11(18) . . ?
C00K C00O C00H 121.10(17) . . ?
C00R C00P C00G 120.32(19) . . ?
C00T C00Q C00G 120.10(19) . . ?
C00S C00R C00P 120.12(19) . . ?
C00R C00S C00T 120.1(2) . . ?
C00Q C00T C00S 120.3(2) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 214 electrons were 
found in a volume of 816Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C3CH2OH] per Formula Unit 
which account for 208 electrons per unit cell. However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (214e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.866 407.8 106.8 ?
2 0.500 0.000 -0.693 407.8 106.8 ?

_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_pi4p_0m
_database_code_depnum_ccdc_archive 'CCDC 2251032'
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 N4 O2 P2'
_chemical_formula_sum            'C50 H32 N4 O2 P2'
_chemical_formula_weight         782.74
_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'
O O 0.0106 0.0060 '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'

_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                   14.7824(9)
_cell_length_b                   16.2853(10)
_cell_length_c                   17.2541(11)
_cell_angle_alpha                71.492(3)
_cell_angle_beta                 64.708(3)
_cell_angle_gamma                85.731(3)
_cell_volume                     3552.2(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   26.40
_shelx_estimated_absorpt_T_min   2.45
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75856
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9473
_reflns_number_total             14647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (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         0.353
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.065
_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)+(0.0859P)²+0.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00K(H00K), C00L(H00L), C00R(H00R), C00T(H00T),
 C00Y(H00Y), C010(H010), C011(H011), C013(H013), C018(H018), C01A(H01A),
 C01C(H01C), C01E(H01E), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F)
;
_atom_sites_solution_hydrogens   geom
_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
P001 P 0.77673(4) 0.00149(4) 0.52735(4) 0.02482(14) Uani 1 1 d . . . . .
P002 P 0.26598(4) 0.48383(4) 0.54029(4) 0.02556(15) Uani 1 1 d . . . . .
P003 P 0.85994(5) 0.22004(4) -0.10169(4) 0.02913(16) Uani 1 1 d . . . . .
O004 O 0.35924(12) 0.47794(10) 0.55117(12) 0.0322(4) Uani 1 1 d . . . . .
O005 O 0.87407(12) -0.00397(11) 0.53079(11) 0.0307(4) Uani 1 1 d . . . . .
O006 O 0.80774(13) 0.29307(10) -0.13476(12) 0.0372(4) Uani 1 1 d . . . . .
N007 N 0.78705(13) 0.04951(12) 0.42198(13) 0.0240(4) Uani 1 1 d . . . . .
N008 N 0.88470(15) 0.14765(12) -0.15719(13) 0.0272(4) Uani 1 1 d . . . . .
N009 N 0.28483(13) 0.53803(12) 0.43328(13) 0.0251(4) Uani 1 1 d . . . . .
N00A N 0.27721(14) 0.09736(11) 0.44276(13) 0.0246(4) Uani 1 1 d . . . . .
N00B N 0.21469(13) 0.38678(11) 0.56002(13) 0.0252(4) Uani 1 1 d . . . . .
N00C N 0.78784(15) 0.16004(12) 0.00489(13) 0.0299(5) Uani 1 1 d . . . . .
C00D C 0.17857(16) 0.24126(14) 0.60790(15) 0.0230(5) Uani 1 1 d . . . . .
C00E C 0.87420(17) 0.15998(14) -0.23792(15) 0.0255(5) Uani 1 1 d . . . . .
C00F C 0.10063(16) 0.28481(13) 0.58618(15) 0.0235(5) Uani 1 1 d . . . . .
H00F H 0.042993 0.257493 0.591051 0.028 Uiso 1 1 calc R . . . .
C00G C 0.92418(17) 0.09527(14) -0.27497(16) 0.0259(5) Uani 1 1 d . . . . .
C00H C 0.36770(16) 0.11750(14) 0.44414(15) 0.0237(5) Uani 1 1 d . . . . .
C00I C 1.05566(18) -0.00299(14) -0.08541(16) 0.0276(5) Uani 1 1 d . . . . .
H00I H 1.094778 -0.004857 -0.145032 0.033 Uiso 1 1 calc R . . . .
C00J C 0.24903(16) 0.30487(13) 0.59141(15) 0.0236(5) Uani 1 1 d . . . . .
C00K C 0.03939(16) 0.57413(14) 0.42867(16) 0.0247(5) Uani 1 1 d . . . . .
H00K H 0.066967 0.625593 0.378783 0.030 Uiso 1 1 calc R . . . .
C00L C 0.38704(17) 0.20506(14) 0.41323(15) 0.0262(5) Uani 1 1 d . . . . .
H00L H 0.443454 0.234956 0.407550 0.031 Uiso 1 1 calc R . . . .
C00M C 0.10542(16) 0.51817(14) 0.45438(16) 0.0243(5) Uani 1 1 d . . . . .
C00N C 0.21277(16) 0.54315(13) 0.39819(16) 0.0238(5) Uani 1 1 d . . . . .
C00O C 0.12303(16) 0.37189(14) 0.55741(15) 0.0244(5) Uani 1 1 d . . . . .
C00P C 0.17047(17) 0.53389(14) 0.61154(16) 0.0270(5) Uani 1 1 d . . . . .
C00Q C 0.87412(16) 0.09636(14) 0.34719(16) 0.0248(5) Uani 1 1 d . . . . .
C00R C 0.19451(18) 0.15363(14) 0.63953(15) 0.0276(5) Uani 1 1 d . . . . .
H00R H 0.148269 0.109414 0.650099 0.033 Uiso 1 1 calc R . . . .
C00S C 0.43033(17) 0.05268(14) 0.47402(15) 0.0242(5) Uani 1 1 d . . . . .
C00T C 0.25879(17) 0.57928(14) 0.30653(16) 0.0281(5) Uani 1 1 d . . . . .
H00T H 0.227487 0.589405 0.266688 0.034 Uiso 1 1 calc R . . . .
C00U C 0.70951(16) 0.05893(14) 0.39298(16) 0.0244(5) Uani 1 1 d . . . . .
C00V C 0.60472(16) 0.02553(14) 0.45241(15) 0.0229(5) Uani 1 1 d . . . . .
C00W C 0.93903(17) 0.07242(14) -0.14423(15) 0.0248(5) Uani 1 1 d . . . . .
C00X C 0.81057(18) 0.07877(15) 0.05215(16) 0.0291(5) Uani 1 1 d . . . . .
C00Y C 0.96921(17) 0.11063(15) 0.34080(17) 0.0284(5) Uani 1 1 d . . . . .
H00Y H 0.984511 0.087762 0.391429 0.034 Uiso 1 1 calc R . . . .
C00Z C 0.06481(16) 0.44159(14) 0.52759(16) 0.0250(5) Uani 1 1 d . . . . .
C010 C 0.27837(19) 0.13278(15) 0.65502(16) 0.0317(6) Uani 1 1 d . . . . .
H010 H 0.289162 0.073496 0.677922 0.038 Uiso 1 1 calc R . . . .
C011 C 0.92910(18) 0.09603(15) -0.35845(16) 0.0307(5) Uani 1 1 d . . . . .
H011 H 0.962822 0.053258 -0.385207 0.037 Uiso 1 1 calc R . . . .
C012 C 0.90961(17) 0.04223(14) 0.01978(15) 0.0267(5) Uani 1 1 d . . . . .
C013 C 0.53279(16) 0.07480(14) 0.43006(16) 0.0251(5) Uani 1 1 d . . . . .
H013 H 0.555733 0.127430 0.381063 0.030 Uiso 1 1 calc R . . . .
C014 C 0.24023(17) 0.17760(15) 0.40968(16) 0.0274(5) Uani 1 1 d . . . . .
C015 C 0.96674(17) 0.03882(14) -0.06842(15) 0.0261(5) Uani 1 1 d . . . . .
C016 C 0.65181(18) 0.10259(16) 0.13840(17) 0.0324(5) Uani 1 1 d . . . . .
C017 C 0.30827(17) 0.24444(15) 0.39075(16) 0.0274(5) Uani 1 1 d . . . . .
C018 C 0.33466(18) 0.28417(15) 0.60545(17) 0.0316(6) Uani 1 1 d . . . . .
H018 H 0.382223 0.328003 0.593399 0.038 Uiso 1 1 calc R . . . .
C019 C 0.37797(16) 0.57298(14) 0.35955(16) 0.0259(5) Uani 1 1 d . . . . .
C01A C 0.82357(17) 0.22162(14) -0.27795(16) 0.0294(5) Uani 1 1 d . . . . .
H01A H 0.785686 0.262271 -0.249908 0.035 Uiso 1 1 calc R . . . .
C01B C 0.84997(17) 0.13080(14) 0.27318(16) 0.0280(5) Uani 1 1 d . . . . .
C01C C 0.73002(18) 0.04421(17) 0.13155(16) 0.0333(6) Uani 1 1 d . . . . .
H01C H 0.726022 -0.009954 0.175561 0.040 Uiso 1 1 calc R . . . .
C01D C 0.36268(17) 0.59940(15) 0.28061(17) 0.0300(5) Uani 1 1 d . . . . .
C01E C 0.96220(17) 0.04053(15) -0.21381(15) 0.0276(5) Uani 1 1 d . . . . .
H01E H 0.997670 -0.009671 -0.220804 0.033 Uiso 1 1 calc R . . . .
C01F C 0.69060(17) 0.06185(15) 0.59398(17) 0.0300(5) Uani 1 1 d . . . . .
C01G C 0.97339(19) 0.25050(15) -0.10227(16) 0.0317(5) Uani 1 1 d . . . . .
C01H C 0.88392(19) 0.16015(15) -0.40033(17) 0.0325(6) Uani 1 1 d . . . . .
H01H H 0.889005 0.162954 -0.457908 0.039 Uiso 1 1 calc R . . . .
C01I C 0.28900(19) 0.33103(15) 0.35766(17) 0.0339(6) Uani 1 1 d . . . . .
H01I H 0.334447 0.377220 0.344252 0.041 Uiso 1 1 calc R . . . .
C01J C 0.34794(19) 0.19712(16) 0.63772(17) 0.0336(6) Uani 1 1 d . . . . .
H01J H 0.405702 0.180760 0.648349 0.040 Uiso 1 1 calc R . . . .
C01K C 0.74688(17) 0.10648(15) 0.30409(16) 0.0289(5) Uani 1 1 d . . . . .
H01K H 0.710226 0.121121 0.268388 0.035 Uiso 1 1 calc R . . . .
C01L C 1.04045(18) 0.15965(16) 0.25735(18) 0.0345(6) Uani 1 1 d . . . . .
H01L H 1.105854 0.171027 0.250848 0.041 Uiso 1 1 calc R . . . .
C01M C 0.1742(2) 0.62419(15) 0.58927(18) 0.0360(6) Uani 1 1 d . . . . .
H01M H 0.221188 0.659058 0.531680 0.043 Uiso 1 1 calc R . . . .
C01N C 0.83086(19) 0.22108(15) -0.36013(17) 0.0322(6) Uani 1 1 d . . . . .
H01N H 0.798808 0.263432 -0.390136 0.039 Uiso 1 1 calc R . . . .
C01O C 0.68875(19) 0.17375(16) 0.05919(17) 0.0336(6) Uani 1 1 d . . . . .
C01P C 1.01848(19) 0.19293(16) 0.18221(19) 0.0374(6) Uani 1 1 d . . . . .
H01P H 1.069499 0.225255 0.125643 0.045 Uiso 1 1 calc R . . . .
C01Q C 0.66441(18) 0.14353(16) 0.55524(19) 0.0349(6) Uani 1 1 d . . . . .
H01Q H 0.684588 0.165107 0.491818 0.042 Uiso 1 1 calc R . . . .
C01R C 0.15279(19) 0.19476(16) 0.39837(18) 0.0360(6) Uani 1 1 d . . . . .
H01R H 0.106187 0.149073 0.412768 0.043 Uiso 1 1 calc R . . . .
C01S C 0.44301(19) 0.63860(17) 0.19686(18) 0.0394(6) Uani 1 1 d . . . . .
H01S H 0.433821 0.657385 0.142819 0.047 Uiso 1 1 calc R . . . .
C01T C 0.92390(19) 0.17940(16) 0.18925(17) 0.0357(6) Uani 1 1 d . . . . .
H01T H 0.909143 0.202497 0.138335 0.043 Uiso 1 1 calc R . . . .
C01U C 1.0682(2) 0.23493(17) -0.16066(17) 0.0390(6) Uani 1 1 d . . . . .
H01U H 1.074560 0.203195 -0.200186 0.047 Uiso 1 1 calc R . . . .
C01V C 0.55580(19) 0.1016(2) 0.20524(19) 0.0432(7) Uani 1 1 d . . . . .
H01V H 0.530294 0.053894 0.259516 0.052 Uiso 1 1 calc R . . . .
C01W C 0.2030(2) 0.34766(17) 0.34505(19) 0.0416(7) Uani 1 1 d . . . . .
H01W H 0.189229 0.405997 0.321996 0.050 Uiso 1 1 calc R . . . .
C01X C 0.47198(17) 0.58314(16) 0.35764(18) 0.0335(6) Uani 1 1 d . . . . .
H01X H 0.482264 0.564387 0.411141 0.040 Uiso 1 1 calc R . . . .
C01Y C 0.9659(2) 0.29930(16) -0.04649(18) 0.0394(6) Uani 1 1 d . . . . .
H01Y H 0.901597 0.311047 -0.007328 0.047 Uiso 1 1 calc R . . . .
C01Z C 0.1094(2) 0.66306(18) 0.6513(2) 0.0462(7) Uani 1 1 d . . . . .
H01Z H 0.112634 0.724485 0.636380 0.055 Uiso 1 1 calc R . . . .
C020 C 0.6614(2) 0.03200(19) 0.68669(19) 0.0448(7) Uani 1 1 d . . . . .
H020 H 0.679347 -0.023179 0.714010 0.054 Uiso 1 1 calc R . . . .
C021 C 0.5357(2) 0.64915(19) 0.1950(2) 0.0463(7) Uani 1 1 d . . . . .
H021 H 0.591111 0.675467 0.138972 0.056 Uiso 1 1 calc R . . . .
C022 C 0.4987(2) 0.1698(2) 0.1921(2) 0.0517(8) Uani 1 1 d . . . . .
H022 H 0.433041 0.169405 0.237413 0.062 Uiso 1 1 calc R . . . .
C023 C 0.1001(2) 0.48445(17) 0.69560(18) 0.0428(7) Uani 1 1 d . . . . .
H023 H 0.096483 0.422940 0.711575 0.051 Uiso 1 1 calc R . . . .
C024 C 0.1356(2) 0.28026(18) 0.3656(2) 0.0433(7) Uani 1 1 d . . . . .
H024 H 0.076400 0.293590 0.356678 0.052 Uiso 1 1 calc R . . . .
C025 C 1.1535(2) 0.2662(2) -0.1607(2) 0.0526(8) Uani 1 1 d . . . . .
H025 H 1.218220 0.255011 -0.199710 0.063 Uiso 1 1 calc R . . . .
C026 C 0.6305(2) 0.24341(19) 0.0448(2) 0.0466(7) Uani 1 1 d . . . . .
H026 H 0.654977 0.291283 -0.009373 0.056 Uiso 1 1 calc R . . . .
C027 C 1.1438(2) 0.3132(2) -0.1042(2) 0.0548(8) Uani 1 1 d . . . . .
H027 H 1.202199 0.333913 -0.104223 0.066 Uiso 1 1 calc R . . . .
C028 C 0.0408(2) 0.61309(19) 0.7338(2) 0.0517(8) Uani 1 1 d . . . . .
H028 H -0.003347 0.640128 0.775897 0.062 Uiso 1 1 calc R . . . .
C029 C 0.60898(19) 0.19321(18) 0.6092(2) 0.0449(7) Uani 1 1 d . . . . .
H029 H 0.590887 0.248575 0.582478 0.054 Uiso 1 1 calc R . . . .
C02A C 0.6061(2) 0.0828(2) 0.7392(2) 0.0566(8) Uani 1 1 d . . . . .
H02A H 0.585797 0.061920 0.802649 0.068 Uiso 1 1 calc R . . . .
C02B C 1.0505(2) 0.33054(19) -0.0476(2) 0.0500(7) Uani 1 1 d . . . . .
H02B H 1.044790 0.363881 -0.009659 0.060 Uiso 1 1 calc R . . . .
C02C C 0.5800(2) 0.1633(2) 0.7006(2) 0.0531(8) Uani 1 1 d . . . . .
H02C H 0.542249 0.197795 0.737155 0.064 Uiso 1 1 calc R . . . .
C02D C 0.54891(19) 0.62174(19) 0.2742(2) 0.0439(7) Uani 1 1 d . . . . .
H02D H 0.613727 0.629985 0.270564 0.053 Uiso 1 1 calc R . . . .
C02E C 0.5356(2) 0.2395(2) 0.1130(2) 0.0575(9) Uani 1 1 d . . . . .
H02E H 0.494421 0.286241 0.105438 0.069 Uiso 1 1 calc R . . . .
C02F C 0.0351(2) 0.5242(2) 0.7563(2) 0.0566(8) Uani 1 1 d . . . . .
H02F H -0.013421 0.490105 0.813480 0.068 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
P001 O005 1.4603(16) . ?
P001 N007 1.679(2) . ?
P001 N00A 1.6751(19) 2_656 ?
P001 C01F 1.786(2) . ?
P002 O004 1.4612(16) . ?
P002 N009 1.682(2) . ?
P002 N00B 1.6747(19) . ?
P002 C00P 1.775(2) . ?
P003 O006 1.4645(16) . ?
P003 N008 1.6714(19) . ?
P003 N00C 1.677(2) . ?
P003 C01G 1.779(3) . ?
N007 C00Q 1.416(3) . ?
N007 C00U 1.415(3) . ?
N008 C00E 1.417(3) . ?
N008 C00W 1.424(3) . ?
N009 C00N 1.419(3) . ?
N009 C019 1.414(3) . ?
N00A C00H 1.412(3) . ?
N00A C014 1.421(3) . ?
N00B C00J 1.416(3) . ?
N00B C00O 1.416(3) . ?
N00C C00X 1.419(3) . ?
N00C C01O 1.409(3) . ?
C00D C00F 1.432(3) . ?
C00D C00J 1.400(3) . ?
C00D C00R 1.398(3) . ?
C00E C00G 1.405(3) . ?
C00E C01A 1.391(3) . ?
C00F C00O 1.360(3) . ?
C00G C011 1.407(3) . ?
C00G C01E 1.435(3) . ?
C00H C00L 1.359(3) . ?
C00H C00S 1.468(3) . ?
C00I C012 1.394(3) 2_755 ?
C00I C015 1.393(3) . ?
C00J C018 1.386(3) . ?
C00K C00M 1.400(3) . ?
C00K C00Z 1.397(3) 2_566 ?
C00L C017 1.426(3) . ?
C00M C00N 1.468(3) . ?
C00M C00Z 1.405(3) . ?
C00N C00T 1.364(3) . ?
C00O C00Z 1.468(3) . ?
C00P C01M 1.396(3) . ?
C00P C023 1.389(3) . ?
C00Q C00Y 1.394(3) . ?
C00Q C01B 1.406(3) . ?
C00R C010 1.373(3) . ?
C00S C00V 1.418(3) 2_656 ?
C00S C013 1.387(3) . ?
C00T C01D 1.436(3) . ?
C00U C00V 1.470(3) . ?
C00U C01K 1.358(3) . ?
C00V C013 1.397(3) . ?
C00W C015 1.466(3) . ?
C00W C01E 1.359(3) . ?
C00X C012 1.480(3) . ?
C00X C01C 1.352(3) . ?
C00Y C01L 1.385(3) . ?
C010 C01J 1.394(4) . ?
C011 C01H 1.374(3) . ?
C012 C015 1.407(3) . ?
C014 C017 1.400(3) . ?
C014 C01R 1.384(3) . ?
C016 C01C 1.430(3) . ?
C016 C01O 1.400(3) . ?
C016 C01V 1.392(3) . ?
C017 C01I 1.401(3) . ?
C018 C01J 1.382(3) . ?
C019 C01D 1.403(3) . ?
C019 C01X 1.397(3) . ?
C01A C01N 1.378(3) . ?
C01B C01K 1.423(3) . ?
C01B C01T 1.402(3) . ?
C01D C01S 1.402(3) . ?
C01F C01Q 1.395(3) . ?
C01F C020 1.389(4) . ?
C01G C01U 1.395(3) . ?
C01G C01Y 1.397(4) . ?
C01H C01N 1.392(4) . ?
C01I C01W 1.373(4) . ?
C01L C01P 1.403(4) . ?
C01M C01Z 1.389(4) . ?
C01O C026 1.396(3) . ?
C01P C01T 1.379(4) . ?
C01Q C029 1.386(3) . ?
C01R C024 1.376(3) . ?
C01S C021 1.379(4) . ?
C01U C025 1.394(4) . ?
C01V C022 1.365(4) . ?
C01W C024 1.391(4) . ?
C01X C02D 1.376(4) . ?
C01Y C02B 1.376(4) . ?
C01Z C028 1.368(4) . ?
C020 C02A 1.384(4) . ?
C021 C02D 1.390(4) . ?
C022 C02E 1.387(4) . ?
C023 C02F 1.385(4) . ?
C025 C027 1.377(4) . ?
C026 C02E 1.383(4) . ?
C027 C02B 1.379(4) . ?
C028 C02F 1.373(4) . ?
C029 C02C 1.369(4) . ?
C02A C02C 1.379(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 P001 N007 112.11(10) . . ?
O005 P001 N00A 111.30(9) . 2_656 ?
O005 P001 C01F 114.40(10) . . ?
N007 P001 C01F 105.41(11) . . ?
N00A P001 N007 103.84(9) 2_656 . ?
N00A P001 C01F 109.10(10) 2_656 . ?
O004 P002 N009 111.85(10) . . ?
O004 P002 N00B 112.88(9) . . ?
O004 P002 C00P 114.55(10) . . ?
N009 P002 C00P 107.40(10) . . ?
N00B P002 N009 103.50(10) . . ?
N00B P002 C00P 105.85(10) . . ?
O006 P003 N008 113.07(10) . . ?
O006 P003 N00C 111.56(10) . . ?
O006 P003 C01G 114.44(11) . . ?
N008 P003 N00C 102.36(10) . . ?
N008 P003 C01G 108.22(11) . . ?
N00C P003 C01G 106.31(11) . . ?
C00Q N007 P001 125.42(15) . . ?
C00U N007 P001 127.15(16) . . ?
C00U N007 C00Q 107.13(18) . . ?
C00E N008 P003 125.22(15) . . ?
C00E N008 C00W 107.08(17) . . ?
C00W N008 P003 126.48(15) . . ?
C00N N009 P002 125.21(15) . . ?
C019 N009 P002 126.37(15) . . ?
C019 N009 C00N 107.57(18) . . ?
C00H N00A P001 127.31(15) . 2_656 ?
C00H N00A C014 106.82(17) . . ?
C014 N00A P001 125.86(15) . 2_656 ?
C00J N00B P002 126.35(15) . . ?
C00O N00B P002 125.66(14) . . ?
C00O N00B C00J 107.68(17) . . ?
C00X N00C P003 125.53(16) . . ?
C01O N00C P003 126.86(16) . . ?
C01O N00C C00X 107.04(19) . . ?
C00J C00D C00F 107.62(18) . . ?
C00R C00D C00F 133.1(2) . . ?
C00R C00D C00J 119.3(2) . . ?
C00G C00E N008 108.00(19) . . ?
C01A C00E N008 129.8(2) . . ?
C01A C00E C00G 122.2(2) . . ?
C00O C00F C00D 108.5(2) . . ?
C00E C00G C011 119.1(2) . . ?
C00E C00G C01E 107.2(2) . . ?
C011 C00G C01E 133.7(2) . . ?
N00A C00H C00S 124.42(19) . . ?
C00L C00H N00A 109.47(19) . . ?
C00L C00H C00S 126.1(2) . . ?
C015 C00I C012 123.6(2) . 2_755 ?
C00D C00J N00B 107.42(18) . . ?
C018 C00J N00B 130.3(2) . . ?
C018 C00J C00D 122.3(2) . . ?
C00Z C00K C00M 123.6(2) 2_566 . ?
C00H C00L C017 108.4(2) . . ?
C00K C00M C00N 116.10(19) . . ?
C00K C00M C00Z 118.3(2) . . ?
C00Z C00M C00N 125.51(19) . . ?
N009 C00N C00M 124.0(2) . . ?
C00T C00N N009 108.9(2) . . ?
C00T C00N C00M 126.9(2) . . ?
N00B C00O C00Z 123.67(18) . . ?
C00F C00O N00B 108.79(18) . . ?
C00F C00O C00Z 127.5(2) . . ?
C01M C00P P002 119.82(19) . . ?
C023 C00P P002 120.66(18) . . ?
C023 C00P C01M 118.9(2) . . ?
C00Y C00Q N007 130.2(2) . . ?
C00Y C00Q C01B 122.1(2) . . ?
C01B C00Q N007 107.69(19) . . ?
C010 C00R C00D 118.7(2) . . ?
C00V C00S C00H 126.1(2) 2_656 . ?
C013 C00S C00H 115.7(2) . . ?
C013 C00S C00V 118.0(2) . 2_656 ?
C00N C00T C01D 108.3(2) . . ?
N007 C00U C00V 124.3(2) . . ?
C01K C00U N007 109.1(2) . . ?
C01K C00U C00V 126.5(2) . . ?
C00S C00V C00U 127.32(19) 2_656 . ?
C013 C00V C00S 117.1(2) . 2_656 ?
C013 C00V C00U 115.5(2) . . ?
N008 C00W C015 123.82(19) . . ?
C01E C00W N008 109.05(19) . . ?
C01E C00W C015 127.1(2) . . ?
N00C C00X C012 124.0(2) . . ?
C01C C00X N00C 109.0(2) . . ?
C01C C00X C012 126.8(2) . . ?
C01L C00Y C00Q 117.0(2) . . ?
C00K C00Z C00M 118.14(19) 2_566 . ?
C00K C00Z C00O 116.27(19) 2_566 . ?
C00M C00Z C00O 125.3(2) . . ?
C00R C010 C01J 121.1(2) . . ?
C01H C011 C00G 118.4(2) . . ?
C00I C012 C00X 115.6(2) 2_755 . ?
C00I C012 C015 118.4(2) 2_755 . ?
C015 C012 C00X 125.8(2) . . ?
C00S C013 C00V 124.9(2) . . ?
C017 C014 N00A 107.88(19) . . ?
C01R C014 N00A 130.4(2) . . ?
C01R C014 C017 121.6(2) . . ?
C00I C015 C00W 116.3(2) . . ?
C00I C015 C012 118.0(2) . . ?
C012 C015 C00W 125.7(2) . . ?
C01O C016 C01C 106.9(2) . . ?
C01V C016 C01C 133.4(2) . . ?
C01V C016 C01O 119.7(2) . . ?
C014 C017 C00L 107.4(2) . . ?
C014 C017 C01I 119.6(2) . . ?
C01I C017 C00L 133.0(2) . . ?
C01J C018 C00J 117.2(2) . . ?
C01D C019 N009 107.70(19) . . ?
C01X C019 N009 130.3(2) . . ?
C01X C019 C01D 122.0(2) . . ?
C01N C01A C00E 117.0(2) . . ?
C00Q C01B C01K 107.2(2) . . ?
C01T C01B C00Q 119.6(2) . . ?
C01T C01B C01K 133.2(2) . . ?
C00X C01C C016 108.8(2) . . ?
C019 C01D C00T 107.5(2) . . ?
C01S C01D C00T 132.7(2) . . ?
C01S C01D C019 119.8(2) . . ?
C00W C01E C00G 108.7(2) . . ?
C01Q C01F P001 122.2(2) . . ?
C020 C01F P001 118.0(2) . . ?
C020 C01F C01Q 119.0(2) . . ?
C01U C01G P003 123.5(2) . . ?
C01U C01G C01Y 119.2(2) . . ?
C01Y C01G P003 117.1(2) . . ?
C011 C01H C01N 121.4(2) . . ?
C01W C01I C017 118.5(2) . . ?
C018 C01J C010 121.4(2) . . ?
C00U C01K C01B 108.8(2) . . ?
C00Y C01L C01P 121.7(2) . . ?
C01Z C01M C00P 120.0(3) . . ?
C01A C01N C01H 121.8(2) . . ?
C016 C01O N00C 108.2(2) . . ?
C026 C01O N00C 130.4(2) . . ?
C026 C01O C016 121.4(2) . . ?
C01T C01P C01L 121.0(2) . . ?
C029 C01Q C01F 120.1(3) . . ?
C024 C01R C014 117.7(2) . . ?
C021 C01S C01D 118.3(3) . . ?
C01P C01T C01B 118.6(2) . . ?
C025 C01U C01G 119.7(3) . . ?
C022 C01V C016 119.4(3) . . ?
C01I C01W C024 120.9(2) . . ?
C02D C01X C019 116.5(2) . . ?
C02B C01Y C01G 120.7(3) . . ?
C028 C01Z C01M 120.1(2) . . ?
C02A C020 C01F 119.9(3) . . ?
C01S C021 C02D 120.8(3) . . ?
C01V C022 C02E 120.5(3) . . ?
C02F C023 C00P 120.4(3) . . ?
C01R C024 C01W 121.6(2) . . ?
C027 C025 C01U 119.9(3) . . ?
C02E C026 C01O 116.9(3) . . ?
C025 C027 C02B 120.9(3) . . ?
C01Z C028 C02F 120.6(3) . . ?
C02C C029 C01Q 120.7(3) . . ?
C02C C02A C020 120.8(3) . . ?
C01Y C02B C027 119.6(3) . . ?
C029 C02C C02A 119.5(3) . . ?
C01X C02D C021 122.7(2) . . ?
C026 C02E C022 122.2(3) . . ?
C028 C02F C023 119.9(3) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 263 electrons were 
found in a volume of 1071Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C4H8O] per Formula Unit which account for 240 electrons per unit cell.However, a satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered electron density (263e-).
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.913 -0.246 0.000 1071.1 262.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
