# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2221974'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H59 N4 P S, 0.25[C6H14], 0.25[C6H14], 0.5[C7H8]'
_chemical_formula_sum            'C51.50 H70 N4 P S'
_chemical_formula_weight         808.14
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.2250(6)
_cell_length_b                   24.0393(10)
_cell_length_c                   25.4474(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9925.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9650
_cell_measurement_theta_min      2.8450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            133079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                7253
_reflns_number_total             10252
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.014
_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)+(0.0897P)²+1.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 \\sim N1-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C2-C9 \\sim C2A-C9A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C10 \\sim C6A-C10A
 with sigma of 0.02
 C6-C11 \\sim C6A-C11A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C6-C12 \\sim C6A-C12A
 with sigma of 0.04
 N1-C2 \\sim N1-C2A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 N1-C6 \\sim N1-C6A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C1-C10 \\sim C1A-C10A
 with sigma of 0.04
3. Others
 Sof(H1B)=Sof(C1A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=
 Sof(H3A)=Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H1A)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C22(H22), C25(H25), C34(H34), C37(H37), C7A(H7A), C10A(H10A)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), N1(H1B), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C5A(H5A), C4A(H4A), C3A(H3A)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F),
 C11A(H11D,H11E,H11F)
;
_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
P1 P 0.24159(3) 0.41202(2) 0.35143(2) 0.04470(14) Uani 1 1 d . . . . .
S1 S 0.19446(4) 0.36219(2) 0.29867(2) 0.06648(18) Uani 1 1 d . . . . .
N1 N 0.24060(10) 0.38762(7) 0.41356(6) 0.0557(4) Uani 1 1 d D . . . .
H1A H 0.283198 0.369806 0.424575 0.067 Uiso 0.49(2) 1 calc R U P A 1
H1B H 0.286671 0.379641 0.428479 0.067 Uiso 0.51(2) 1 calc R U P A 2
N2 N 0.33390(9) 0.43232(6) 0.34233(6) 0.0488(4) Uani 1 1 d . . . . .
N3 N 0.43874(10) 0.36617(6) 0.31779(6) 0.0540(4) Uani 1 1 d . . . . .
N4 N 0.43446(9) 0.44478(6) 0.27649(6) 0.0499(4) Uani 1 1 d . . . . .
C1 C 0.1726(9) 0.3949(7) 0.4492(7) 0.060(3) Uani 0.49(2) 1 d D . P A 1
C2 C 0.1634(7) 0.4418(6) 0.4805(4) 0.063(3) Uani 0.49(2) 1 d D . P A 1
C3 C 0.0940(8) 0.4450(9) 0.5123(5) 0.109(4) Uani 0.49(2) 1 d D . P A 1
H3 H 0.086713 0.476106 0.533579 0.131 Uiso 0.49(2) 1 calc R U P A 1
C4 C 0.0366(8) 0.4042(11) 0.5133(8) 0.133(6) Uani 0.49(2) 1 d D . P A 1
H4 H -0.011267 0.408798 0.532921 0.160 Uiso 0.49(2) 1 calc R U P A 1
C5 C 0.0487(8) 0.3565(8) 0.4857(7) 0.117(6) Uani 0.49(2) 1 d D . P A 1
H5 H 0.010920 0.327533 0.488350 0.141 Uiso 0.49(2) 1 calc R U P A 1
C6 C 0.1174(7) 0.3509(7) 0.4535(6) 0.088(3) Uani 0.49(2) 1 d D . P A 1
C7 C 0.2288(9) 0.4866(6) 0.4822(6) 0.077(3) Uani 0.49(2) 1 d D . P A 1
H7 H 0.263606 0.482792 0.450893 0.093 Uiso 0.49(2) 1 calc R U P A 1
C8 C 0.1949(10) 0.5464(6) 0.4840(7) 0.122(4) Uani 0.49(2) 1 d D . P A 1
H8A H 0.154517 0.551204 0.456737 0.183 Uiso 0.49(2) 1 calc R U P A 1
H8B H 0.239190 0.572309 0.478717 0.183 Uiso 0.49(2) 1 calc R U P A 1
H8C H 0.169785 0.553090 0.517542 0.183 Uiso 0.49(2) 1 calc R U P A 1
C9 C 0.2834(11) 0.4774(8) 0.5318(7) 0.127(5) Uani 0.49(2) 1 d D . P A 1
H9A H 0.251463 0.484638 0.562777 0.190 Uiso 0.49(2) 1 calc R U P A 1
H9B H 0.329705 0.502207 0.530668 0.190 Uiso 0.49(2) 1 calc R U P A 1
H9C H 0.302663 0.439628 0.532420 0.190 Uiso 0.49(2) 1 calc R U P A 1
C10 C 0.1312(7) 0.2958(6) 0.4247(6) 0.102(4) Uani 0.49(2) 1 d D . P A 1
H10 H 0.176713 0.301606 0.399922 0.122 Uiso 0.49(2) 1 calc R U P A 1
C11 C 0.1594(14) 0.2500(6) 0.4642(7) 0.147(5) Uani 0.49(2) 1 d D . P A 1
H11A H 0.202075 0.264630 0.486342 0.220 Uiso 0.49(2) 1 calc R U P A 1
H11B H 0.180053 0.218532 0.445091 0.220 Uiso 0.49(2) 1 calc R U P A 1
H11C H 0.113372 0.238796 0.485354 0.220 Uiso 0.49(2) 1 calc R U P A 1
C12 C 0.0568(11) 0.2765(9) 0.3925(10) 0.190(8) Uani 0.49(2) 1 d D . P A 1
H12A H 0.014106 0.263954 0.415822 0.286 Uiso 0.49(2) 1 calc R U P A 1
H12B H 0.072924 0.246467 0.369823 0.286 Uiso 0.49(2) 1 calc R U P A 1
H12C H 0.036559 0.306853 0.371687 0.286 Uiso 0.49(2) 1 calc R U P A 1
C13 C 0.39484(11) 0.41436(7) 0.31409(6) 0.0444(4) Uani 1 1 d . . . . .
C14 C 0.50558(14) 0.36872(9) 0.28376(8) 0.0672(6) Uani 1 1 d . . . . .
H14 H 0.545539 0.341344 0.279523 0.081 Uiso 1 1 calc R U . . .
C15 C 0.50272(13) 0.41657(9) 0.25848(8) 0.0636(5) Uani 1 1 d . . . . .
H15 H 0.539849 0.428947 0.233211 0.076 Uiso 1 1 calc R U . . .
C16 C 0.42522(13) 0.32513(8) 0.35822(8) 0.0591(5) Uani 1 1 d . . . . .
C17 C 0.45407(14) 0.33747(9) 0.40860(9) 0.0663(6) Uani 1 1 d . . . . .
C18 C 0.43764(17) 0.29856(12) 0.44785(11) 0.0893(8) Uani 1 1 d . . . . .
H18 H 0.454372 0.305589 0.482164 0.107 Uiso 1 1 calc R U . . .
C19 C 0.3969(2) 0.24982(13) 0.43633(14) 0.1046(10) Uani 1 1 d . . . . .
H19 H 0.386275 0.224378 0.463004 0.126 Uiso 1 1 calc R U . . .
C20 C 0.37190(19) 0.23834(11) 0.38618(14) 0.0988(9) Uani 1 1 d . . . . .
H20 H 0.344977 0.204966 0.379309 0.119 Uiso 1 1 calc R U . . .
C21 C 0.38583(16) 0.27543(9) 0.34528(10) 0.0760(7) Uani 1 1 d . . . . .
C22 C 0.50346(16) 0.38911(10) 0.42098(9) 0.0787(7) Uani 1 1 d . . . . .
H22 H 0.506621 0.411133 0.388640 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4630(2) 0.42479(16) 0.46188(16) 0.1375(14) Uani 1 1 d . . . . .
H23A H 0.407789 0.433422 0.451078 0.206 Uiso 1 1 calc R U . . .
H23B H 0.493768 0.458622 0.466020 0.206 Uiso 1 1 calc R U . . .
H23C H 0.461608 0.405156 0.494720 0.206 Uiso 1 1 calc R U . . .
C24 C 0.5912(2) 0.37438(16) 0.43661(17) 0.1290(12) Uani 1 1 d . . . . .
H24A H 0.590603 0.354762 0.469466 0.193 Uiso 1 1 calc R U . . .
H24B H 0.622973 0.407843 0.440229 0.193 Uiso 1 1 calc R U . . .
H24C H 0.615366 0.351246 0.410012 0.193 Uiso 1 1 calc R U . . .
C25 C 0.36126(19) 0.26096(10) 0.28962(12) 0.0973(9) Uani 1 1 d . . . . .
H25 H 0.351763 0.295919 0.270755 0.117 Uiso 1 1 calc R U . . .
C26 C 0.2819(2) 0.22645(11) 0.28609(17) 0.1354(14) Uani 1 1 d . . . . .
H26A H 0.292083 0.189623 0.299139 0.203 Uiso 1 1 calc R U . . .
H26B H 0.264263 0.224389 0.250130 0.203 Uiso 1 1 calc R U . . .
H26C H 0.239588 0.243766 0.306809 0.203 Uiso 1 1 calc R U . . .
C27 C 0.4323(3) 0.23030(14) 0.26181(15) 0.1397(15) Uani 1 1 d . . . . .
H27A H 0.481083 0.252885 0.262875 0.210 Uiso 1 1 calc R U . . .
H27B H 0.417453 0.223273 0.225906 0.210 Uiso 1 1 calc R U . . .
H27C H 0.442695 0.195632 0.279332 0.210 Uiso 1 1 calc R U . . .
C28 C 0.40574(12) 0.49819(8) 0.25821(8) 0.0580(5) Uani 1 1 d . . . . .
C29 C 0.34672(13) 0.49884(10) 0.21832(9) 0.0697(6) Uani 1 1 d . . . . .
C30 C 0.32078(17) 0.55114(13) 0.20145(12) 0.0946(9) Uani 1 1 d . . . . .
H30 H 0.282322 0.553700 0.174455 0.113 Uiso 1 1 calc R U . . .
C31 C 0.3507(2) 0.59876(13) 0.22376(15) 0.1062(11) Uani 1 1 d . . . . .
H31 H 0.331992 0.633065 0.211797 0.127 Uiso 1 1 calc R U . . .
C32 C 0.4077(2) 0.59688(11) 0.26338(13) 0.0953(9) Uani 1 1 d . . . . .
H32 H 0.426771 0.629870 0.278098 0.114 Uiso 1 1 calc R U . . .
C33 C 0.43768(15) 0.54593(9) 0.28204(10) 0.0715(6) Uani 1 1 d . . . . .
C34 C 0.31255(15) 0.44624(12) 0.19429(10) 0.0818(7) Uani 1 1 d . . . . .
H34 H 0.318288 0.416569 0.220443 0.098 Uiso 1 1 calc R U . . .
C35 C 0.22069(18) 0.45097(16) 0.18069(14) 0.1212(12) Uani 1 1 d . . . . .
H35A H 0.191102 0.465006 0.210546 0.182 Uiso 1 1 calc R U . . .
H35B H 0.199680 0.414945 0.171446 0.182 Uiso 1 1 calc R U . . .
H35C H 0.213818 0.475927 0.151564 0.182 Uiso 1 1 calc R U . . .
C36 C 0.3622(2) 0.42908(17) 0.14604(12) 0.1178(11) Uani 1 1 d . . . . .
H36A H 0.363227 0.459190 0.121271 0.177 Uiso 1 1 calc R U . . .
H36B H 0.337203 0.397084 0.130087 0.177 Uiso 1 1 calc R U . . .
H36C H 0.417578 0.420168 0.156419 0.177 Uiso 1 1 calc R U . . .
C37 C 0.50010(18) 0.54405(10) 0.32620(11) 0.0861(7) Uani 1 1 d . . . . .
H37 H 0.518192 0.505350 0.329839 0.103 Uiso 1 1 calc R U . . .
C38 C 0.4607(3) 0.5611(2) 0.37807(14) 0.1522(16) Uani 1 1 d . . . . .
H38A H 0.441895 0.598862 0.375696 0.228 Uiso 1 1 calc R U . . .
H38B H 0.500593 0.558012 0.405783 0.228 Uiso 1 1 calc R U . . .
H38C H 0.414814 0.537117 0.385429 0.228 Uiso 1 1 calc R U . . .
C39 C 0.5765(2) 0.57912(16) 0.31511(17) 0.1339(13) Uani 1 1 d . . . . .
H39A H 0.601562 0.566908 0.282960 0.201 Uiso 1 1 calc R U . . .
H39B H 0.614976 0.575044 0.343482 0.201 Uiso 1 1 calc R U . . .
H39C H 0.560885 0.617504 0.311909 0.201 Uiso 1 1 calc R U . . .
C40 C 0.18063(12) 0.47522(7) 0.35351(7) 0.0515(4) Uani 1 1 d . . . . .
C41 C 0.21742(17) 0.52545(9) 0.34284(11) 0.0838(8) Uani 1 1 d . . . . .
H41 H 0.274055 0.527216 0.337442 0.101 Uiso 1 1 calc R U . . .
C42 C 0.1705(2) 0.57341(11) 0.34011(16) 0.1182(12) Uani 1 1 d . . . . .
H42 H 0.195878 0.607216 0.332796 0.142 Uiso 1 1 calc R U . . .
C43 C 0.0873(2) 0.57170(12) 0.34802(13) 0.1025(10) Uani 1 1 d . . . . .
H43 H 0.056163 0.604117 0.345893 0.123 Uiso 1 1 calc R U . . .
C44 C 0.05014(15) 0.52238(11) 0.35901(10) 0.0780(7) Uani 1 1 d . . . . .
H44 H -0.006397 0.521173 0.364917 0.094 Uiso 1 1 calc R U . . .
C45 C 0.09593(13) 0.47408(9) 0.36145(8) 0.0600(5) Uani 1 1 d . . . . .
H45 H 0.069846 0.440449 0.368478 0.072 Uiso 1 1 calc R U . . .
C1A C 0.1649(9) 0.3797(6) 0.4426(7) 0.060(3) Uani 0.51(2) 1 d D . P A 2
C6A C 0.1138(6) 0.3338(5) 0.4376(5) 0.068(3) Uani 0.51(2) 1 d D . P A 2
C5A C 0.0397(8) 0.3337(6) 0.4655(7) 0.113(4) Uani 0.51(2) 1 d D . P A 2
H5A H 0.004049 0.303496 0.462867 0.135 Uiso 0.51(2) 1 calc R U P A 2
C4A C 0.0196(12) 0.3774(7) 0.4964(10) 0.136(7) Uani 0.51(2) 1 d D . P A 2
H4A H -0.030368 0.376768 0.514249 0.163 Uiso 0.51(2) 1 calc R U P A 2
C3A C 0.0692(11) 0.4217(6) 0.5022(7) 0.114(5) Uani 0.51(2) 1 d D . P A 2
H3A H 0.052997 0.451471 0.523160 0.137 Uiso 0.51(2) 1 calc R U P A 2
C2A C 0.1448(9) 0.4226(7) 0.4767(6) 0.077(3) Uani 0.51(2) 1 d D . P A 2
C7A C 0.2040(9) 0.4698(5) 0.4865(4) 0.080(4) Uani 0.51(2) 1 d D . P A 2
H7A H 0.240917 0.470924 0.456010 0.096 Uiso 0.51(2) 1 calc R U P A 2
C9A C 0.2591(13) 0.4566(8) 0.5349(6) 0.137(6) Uani 0.51(2) 1 d D . P A 2
H9AA H 0.225055 0.451962 0.565416 0.206 Uiso 0.51(2) 1 calc R U P A 2
H9AB H 0.296914 0.486743 0.540589 0.206 Uiso 0.51(2) 1 calc R U P A 2
H9AC H 0.289483 0.422982 0.528562 0.206 Uiso 0.51(2) 1 calc R U P A 2
C8A C 0.1659(12) 0.5279(6) 0.4911(6) 0.119(4) Uani 0.51(2) 1 d D . P A 2
H8AA H 0.128253 0.533832 0.462481 0.178 Uiso 0.51(2) 1 calc R U P A 2
H8AB H 0.208715 0.555444 0.489801 0.178 Uiso 0.51(2) 1 calc R U P A 2
H8AC H 0.136761 0.530950 0.523786 0.178 Uiso 0.51(2) 1 calc R U P A 2
C10A C 0.1345(7) 0.2831(4) 0.4038(5) 0.088(3) Uani 0.51(2) 1 d D . P A 2
H10A H 0.183420 0.292220 0.382925 0.105 Uiso 0.51(2) 1 calc R U P A 2
C12A C 0.0669(9) 0.2644(7) 0.3657(7) 0.144(5) Uani 0.51(2) 1 d D . P A 2
H12D H 0.020910 0.250216 0.385302 0.215 Uiso 0.51(2) 1 calc R U P A 2
H12E H 0.088029 0.235826 0.343124 0.215 Uiso 0.51(2) 1 calc R U P A 2
H12F H 0.049377 0.295563 0.344922 0.215 Uiso 0.51(2) 1 calc R U P A 2
C11A C 0.1576(13) 0.2336(6) 0.4408(7) 0.139(5) Uani 0.51(2) 1 d D . P A 2
H11D H 0.204937 0.243434 0.461402 0.208 Uiso 0.51(2) 1 calc R U P A 2
H11E H 0.169841 0.201304 0.420045 0.208 Uiso 0.51(2) 1 calc R U P A 2
H11F H 0.112046 0.225659 0.463724 0.208 Uiso 0.51(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9551(7) . ?
P1 N1 1.6865(15) . ?
P1 N2 1.5920(16) . ?
P1 C40 1.8136(18) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.440(9) . ?
N1 C1A 1.446(9) . ?
N2 C13 1.296(2) . ?
N3 C13 1.363(2) . ?
N3 C14 1.389(3) . ?
N3 C16 1.442(2) . ?
N4 C13 1.365(2) . ?
N4 C15 1.377(2) . ?
N4 C28 1.443(2) . ?
C1 C2 1.389(10) . ?
C1 C6 1.390(11) . ?
C2 C3 1.389(11) . ?
C2 C7 1.512(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(11) . ?
C6 C10 1.531(10) . ?
C7 H7 0.9800 . ?
C7 C8 1.541(11) . ?
C7 C9 1.558(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.558(12) . ?
C10 C12 1.531(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.319(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(4) . ?
C21 C25 1.512(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.500(4) . ?
C22 C24 1.519(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.535(5) . ?
C25 C27 1.541(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.396(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.510(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 C37 1.513(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.534(4) . ?
C34 C36 1.526(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.523(4) . ?
C37 C39 1.525(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.374(3) . ?
C40 C45 1.389(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.359(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(3) . ?
C45 H45 0.9300 . ?
C1A C6A 1.386(10) . ?
C1A C2A 1.388(11) . ?
C6A C5A 1.397(11) . ?
C6A C10A 1.529(9) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.352(15) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.342(17) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.388(11) . ?
C2A C7A 1.507(9) . ?
C7A H7A 0.9800 . ?
C7A C9A 1.555(11) . ?
C7A C8A 1.534(10) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C10A H10A 0.9800 . ?
C10A C12A 1.530(11) . ?
C10A C11A 1.563(10) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?

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
N1 P1 S1 115.27(6) . . ?
N1 P1 C40 105.00(8) . . ?
N2 P1 S1 117.13(6) . . ?
N2 P1 N1 104.59(8) . . ?
N2 P1 C40 105.10(8) . . ?
C40 P1 S1 108.66(7) . . ?
P1 N1 H1A 118.1 . . ?
P1 N1 H1B 118.9 . . ?
C1 N1 P1 123.8(9) . . ?
C1 N1 H1A 118.1 . . ?
C1A N1 P1 122.2(9) . . ?
C1A N1 H1B 118.9 . . ?
C13 N2 P1 134.11(13) . . ?
C13 N3 C14 109.11(15) . . ?
C13 N3 C16 123.46(15) . . ?
C14 N3 C16 126.41(16) . . ?
C13 N4 C15 110.38(15) . . ?
C13 N4 C28 123.40(14) . . ?
C15 N4 C28 126.20(15) . . ?
C2 C1 N1 122.9(8) . . ?
C2 C1 C6 120.3(8) . . ?
C6 C1 N1 116.8(8) . . ?
C1 C2 C3 117.8(9) . . ?
C1 C2 C7 121.2(8) . . ?
C3 C2 C7 120.9(9) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(11) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(10) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C10 121.8(9) . . ?
C5 C6 C1 119.2(10) . . ?
C5 C6 C10 118.9(11) . . ?
C2 C7 H7 108.5 . . ?
C2 C7 C8 114.5(9) . . ?
C2 C7 C9 108.7(9) . . ?
C8 C7 H7 108.5 . . ?
C8 C7 C9 108.1(11) . . ?
C9 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.1 . . ?
C6 C10 C11 110.1(10) . . ?
C11 C10 H10 107.1 . . ?
C12 C10 C6 113.8(10) . . ?
C12 C10 H10 107.1 . . ?
C12 C10 C11 111.2(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 130.03(16) . . ?
N2 C13 N4 124.70(15) . . ?
N4 C13 N3 104.93(15) . . ?
N3 C14 H14 125.8 . . ?
C15 C14 N3 108.36(17) . . ?
C15 C14 H14 125.8 . . ?
N4 C15 H15 126.4 . . ?
C14 C15 N4 107.19(18) . . ?
C14 C15 H15 126.4 . . ?
C17 C16 N3 117.29(18) . . ?
C21 C16 N3 119.17(19) . . ?
C21 C16 C17 123.53(19) . . ?
C16 C17 C22 122.94(19) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C22 120.2(2) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C25 122.6(2) . . ?
C20 C21 C16 116.6(2) . . ?
C20 C21 C25 120.8(2) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C24 111.1(2) . . ?
C23 C22 C17 112.5(2) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 111.2(3) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 113.6(3) . . ?
C21 C25 C27 110.1(2) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 110.0(3) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 117.78(19) . . ?
C29 C28 C33 124.12(19) . . ?
C33 C28 N4 118.09(19) . . ?
C28 C29 C34 122.49(19) . . ?
C30 C29 C28 116.2(2) . . ?
C30 C29 C34 121.3(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 116.2(2) . . ?
C28 C33 C37 123.08(19) . . ?
C32 C33 C37 120.7(2) . . ?
C29 C34 H34 107.4 . . ?
C29 C34 C35 112.7(3) . . ?
C29 C34 C36 111.0(2) . . ?
C35 C34 H34 107.4 . . ?
C35 C34 C36 110.6(3) . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.4 . . ?
C33 C37 C38 110.8(3) . . ?
C33 C37 C39 112.9(2) . . ?
C38 C37 H37 107.4 . . ?
C38 C37 C39 110.7(3) . . ?
C39 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P1 119.56(16) . . ?
C41 C40 C45 118.40(19) . . ?
C45 C40 P1 121.83(15) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C6A C1A N1 124.5(8) . . ?
C2A C1A N1 114.9(8) . . ?
C2A C1A C6A 120.6(8) . . ?
C1A C6A C5A 118.0(9) . . ?
C1A C6A C10A 123.7(8) . . ?
C5A C6A C10A 118.3(8) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.1(11) . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 118.8 . . ?
C3A C4A C5A 122.5(10) . . ?
C3A C4A H4A 118.8 . . ?
C4A C3A H3A 120.3 . . ?
C4A C3A C2A 119.3(10) . . ?
C2A C3A H3A 120.3 . . ?
C1A C2A C3A 119.3(10) . . ?
C1A C2A C7A 120.8(9) . . ?
C3A C2A C7A 119.9(10) . . ?
C2A C7A H7A 106.3 . . ?
C2A C7A C9A 110.1(10) . . ?
C2A C7A C8A 116.2(9) . . ?
C9A C7A H7A 106.3 . . ?
C8A C7A H7A 106.3 . . ?
C8A C7A C9A 110.9(10) . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C10A H10A 107.7 . . ?
C6A C10A C11A 108.7(8) . . ?
C12A C10A C6A 115.6(9) . . ?
C12A C10A H10A 107.7 . . ?
C12A C10A C11A 109.3(10) . . ?
C11A C10A H10A 107.7 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

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
P1 N1 C1 C2 -86(2) . . . . ?
P1 N1 C1 C6 97.2(18) . . . . ?
P1 N1 C1A C6A 81(2) . . . . ?
P1 N1 C1A C2A -97.9(17) . . . . ?
P1 N2 C13 N3 -65.6(3) . . . . ?
P1 N2 C13 N4 122.00(19) . . . . ?
P1 C40 C41 C42 174.8(2) . . . . ?
P1 C40 C45 C44 -175.20(17) . . . . ?
S1 P1 N1 C1 -87.7(7) . . . . ?
S1 P1 N1 C1A -67.7(7) . . . . ?
S1 P1 N2 C13 -19.1(2) . . . . ?
S1 P1 C40 C41 -120.23(18) . . . . ?
S1 P1 C40 C45 54.47(17) . . . . ?
N1 P1 N2 C13 109.84(18) . . . . ?
N1 P1 C40 C41 115.92(19) . . . . ?
N1 P1 C40 C45 -69.38(17) . . . . ?
N1 C1 C2 C3 178.2(15) . . . . ?
N1 C1 C2 C7 -5(3) . . . . ?
N1 C1 C6 C5 -177.4(14) . . . . ?
N1 C1 C6 C10 4(3) . . . . ?
N1 C1A C6A C5A -175.6(15) . . . . ?
N1 C1A C6A C10A 5(3) . . . . ?
N1 C1A C2A C3A 173.3(15) . . . . ?
N1 C1A C2A C7A -7(3) . . . . ?
N2 P1 N1 C1 142.2(7) . . . . ?
N2 P1 N1 C1A 162.2(7) . . . . ?
N2 P1 C40 C41 5.9(2) . . . . ?
N2 P1 C40 C45 -179.40(16) . . . . ?
N3 C14 C15 N4 0.3(2) . . . . ?
N3 C16 C17 C18 177.40(19) . . . . ?
N3 C16 C17 C22 -4.7(3) . . . . ?
N3 C16 C21 C20 -177.8(2) . . . . ?
N3 C16 C21 C25 4.0(3) . . . . ?
N4 C28 C29 C30 -179.64(18) . . . . ?
N4 C28 C29 C34 0.2(3) . . . . ?
N4 C28 C33 C32 -179.55(19) . . . . ?
N4 C28 C33 C37 -0.5(3) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C1 C2 C7 C8 140.3(17) . . . . ?
C1 C2 C7 C9 -98.7(18) . . . . ?
C1 C6 C10 C11 105.8(19) . . . . ?
C1 C6 C10 C12 -128.6(18) . . . . ?
C2 C1 C6 C5 6(3) . . . . ?
C2 C1 C6 C10 -172.5(15) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C3 C2 C7 C8 -42.9(16) . . . . ?
C3 C2 C7 C9 78.1(16) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C4 C5 C6 C10 177.5(16) . . . . ?
C5 C6 C10 C11 -72.8(17) . . . . ?
C5 C6 C10 C12 52.9(18) . . . . ?
C6 C1 C2 C3 -5(3) . . . . ?
C6 C1 C2 C7 171.4(15) . . . . ?
C7 C2 C3 C4 -176.9(16) . . . . ?
C13 N3 C14 C15 -1.4(2) . . . . ?
C13 N3 C16 C17 -74.8(2) . . . . ?
C13 N3 C16 C21 106.2(2) . . . . ?
C13 N4 C15 C14 0.8(2) . . . . ?
C13 N4 C28 C29 -85.0(2) . . . . ?
C13 N4 C28 C33 94.0(2) . . . . ?
C14 N3 C13 N2 -171.65(19) . . . . ?
C14 N3 C13 N4 1.9(2) . . . . ?
C14 N3 C16 C17 92.3(2) . . . . ?
C14 N3 C16 C21 -86.7(3) . . . . ?
C15 N4 C13 N2 172.28(18) . . . . ?
C15 N4 C13 N3 -1.7(2) . . . . ?
C15 N4 C28 C29 93.2(2) . . . . ?
C15 N4 C28 C33 -87.8(2) . . . . ?
C16 N3 C13 N2 -2.6(3) . . . . ?
C16 N3 C13 N4 170.91(17) . . . . ?
C16 N3 C14 C15 -170.06(19) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C16 C17 C22 C23 121.4(3) . . . . ?
C16 C17 C22 C24 -113.2(3) . . . . ?
C16 C21 C25 C26 -146.8(2) . . . . ?
C16 C21 C25 C27 89.3(3) . . . . ?
C17 C16 C21 C20 3.3(3) . . . . ?
C17 C16 C21 C25 -174.9(2) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C23 -60.8(3) . . . . ?
C18 C17 C22 C24 64.6(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C16 -1.1(4) . . . . ?
C19 C20 C21 C25 177.2(3) . . . . ?
C20 C21 C25 C26 35.1(3) . . . . ?
C20 C21 C25 C27 -88.8(3) . . . . ?
C21 C16 C17 C18 -3.7(3) . . . . ?
C21 C16 C17 C22 174.2(2) . . . . ?
C22 C17 C18 C19 -176.1(3) . . . . ?
C28 N4 C13 N2 -9.2(3) . . . . ?
C28 N4 C13 N3 176.81(17) . . . . ?
C28 N4 C15 C14 -177.6(2) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C28 C29 C34 C35 143.3(2) . . . . ?
C28 C29 C34 C36 -92.0(3) . . . . ?
C28 C33 C37 C38 -108.4(3) . . . . ?
C28 C33 C37 C39 126.8(3) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
C29 C28 C33 C37 178.4(2) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C29 C34 C35 -36.9(3) . . . . ?
C30 C29 C34 C36 87.8(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C28 -0.4(4) . . . . ?
C31 C32 C33 C37 -179.4(3) . . . . ?
C32 C33 C37 C38 70.5(3) . . . . ?
C32 C33 C37 C39 -54.2(4) . . . . ?
C33 C28 C29 C30 1.4(3) . . . . ?
C33 C28 C29 C34 -178.8(2) . . . . ?
C34 C29 C30 C31 178.9(2) . . . . ?
C40 P1 N1 C1 31.8(7) . . . . ?
C40 P1 N1 C1A 51.8(7) . . . . ?
C40 P1 N2 C13 -139.85(18) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C40 1.0(4) . . . . ?
C45 C40 C41 C42 -0.1(4) . . . . ?
C1A C6A C5A C4A 0(3) . . . . ?
C1A C6A C10A C12A -129.8(16) . . . . ?
C1A C6A C10A C11A 106.9(17) . . . . ?
C1A C2A C7A C9A -92.3(19) . . . . ?
C1A C2A C7A C8A 140.5(17) . . . . ?
C6A C1A C2A C3A -6(3) . . . . ?
C6A C1A C2A C7A 173.8(15) . . . . ?
C6A C5A C4A C3A -1(4) . . . . ?
C5A C6A C10A C12A 51.0(15) . . . . ?
C5A C6A C10A C11A -72.3(15) . . . . ?
C5A C4A C3A C2A -1(4) . . . . ?
C4A C3A C2A C1A 5(3) . . . . ?
C4A C3A C2A C7A -174.9(18) . . . . ?
C3A C2A C7A C9A 87.4(18) . . . . ?
C3A C2A C7A C8A -39.8(19) . . . . ?
C2A C1A C6A C5A 4(3) . . . . ?
C2A C1A C6A C10A -175.7(15) . . . . ?
C10A C6A C5A C4A 179.1(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 360 electrons were 
found in a volume of 1742Å³ in 2 voids per unit cell. 
This is consistent with the presence of 0.5[C6H14] and 0.5[C7H8] per Formula Unit 
which account for 400 electrons per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.246 0.233 0.111 217 45 '1 hexane'
2 0.246 0.267 0.611 218 45 '0.333 hexane,0.667 toluene'
3 0.254 0.733 0.111 218 45 '0.333 hexane,0.667 toluene'
4 0.254 0.767 0.611 218 45 '0.333 hexane,0.667 toluene'
5 0.746 0.233 0.389 217 45 '1 hexane'
6 0.746 0.267 0.889 218 45 '0.333 hexane,0.667 toluene'
7 0.754 0.733 0.389 218 45 '0.333 hexane,0.667 toluene'
8 0.754 0.767 0.889 218 45 '0.333 hexane,0.667 toluene'

_platon_squeeze_void_probe_radius 1.20
_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_3b
_database_code_depnum_ccdc_archive 'CCDC 2221977'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H47 N4 P Se'
_chemical_formula_sum            'C39 H47 N4 P Se'
_chemical_formula_weight         681.73
_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'
Se Se -0.0929 2.2259 '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                   8.5632(2)
_cell_length_b                   12.1933(3)
_cell_length_c                   18.6985(4)
_cell_angle_alpha                94.188(2)
_cell_angle_beta                 101.343(2)
_cell_angle_gamma                104.459(2)
_cell_volume                     1838.21(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9520
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34496
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.890
_diffrn_reflns_theta_min         2.654
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                6021
_reflns_number_total             8478
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.038
_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)+(0.0540P)²+0.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-N1
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C9) = Uanis(C42)
Uanis(C10) = Uanis(C11) = Uanis(C40) = Uanis(C41)
4. Others
 Fixed Sof: H7A(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H10(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5)
 H42A(0.5) H42B(0.5) H42C(0.5) H7B(0.5) H10A(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7A), C10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C18(H18), C20(H20), C27(H27),
 C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.93611(3) 0.22615(2) 0.66779(2) 0.04388(11) Uani 1 1 d . . . . .
P1 P 0.78423(7) 0.27515(5) 0.73221(3) 0.02777(14) Uani 1 1 d . . . . .
N1 N 0.8488(2) 0.26749(16) 0.82334(10) 0.0315(4) Uani 1 1 d D . . . .
N2 N 0.7748(2) 0.40669(15) 0.73869(9) 0.0320(4) Uani 1 1 d . . . . .
N3 N 0.8515(3) 0.59318(15) 0.70882(10) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.6966(2) 0.46660(16) 0.61776(9) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.9731(3) 0.21596(19) 0.85677(11) 0.0342(5) Uani 1 1 d . . . . .
C2 C 0.9380(3) 0.0967(2) 0.85452(13) 0.0420(6) Uani 1 1 d . . . . .
C3 C 1.0576(4) 0.0515(2) 0.89335(15) 0.0581(8) Uani 1 1 d . . . . .
H3 H 1.036327 -0.027274 0.892243 0.070 Uiso 1 1 calc R U . . .
C4 C 1.2063(4) 0.1200(3) 0.93329(16) 0.0663(9) Uani 1 1 d . . . . .
H4 H 1.283318 0.087786 0.959816 0.080 Uiso 1 1 calc R U . . .
C5 C 1.2411(4) 0.2365(3) 0.93401(15) 0.0579(8) Uani 1 1 d . . . . .
H5 H 1.342598 0.282493 0.960797 0.069 Uiso 1 1 calc R U . . .
C6 C 1.1270(3) 0.2870(2) 0.89531(13) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.7760(4) 0.0170(2) 0.81160(15) 0.0510(7) Uani 1 1 d . . . . .
H7A H 0.701970 0.059889 0.787958 0.061 Uiso 0.5 1 calc R U P A 1
C8 C 0.8036(5) -0.0686(3) 0.75570(17) 0.0724(8) Uani 1 1 d . . . . .
H8A H 0.865186 -0.028695 0.723354 0.109 Uiso 1 1 calc R U . . .
H8B H 0.698629 -0.115151 0.727589 0.109 Uiso 1 1 calc R U . . .
H8C H 0.864305 -0.116222 0.780757 0.109 Uiso 1 1 calc R U . . .
C9 C 0.6933(12) -0.0603(7) 0.8683(4) 0.0724(8) Uani 0.5 1 d . . P B 1
H9A H 0.772008 -0.095603 0.894182 0.109 Uiso 0.5 1 calc R U P B 1
H9B H 0.597481 -0.118245 0.841407 0.109 Uiso 0.5 1 calc R U P B 1
H9C H 0.661363 -0.012792 0.902831 0.109 Uiso 0.5 1 calc R U P B 1
C10 C 1.1752(4) 0.4151(2) 0.89513(15) 0.0515(5) Uani 1 1 d . . . . .
H10 H 1.075011 0.437564 0.874831 0.062 Uiso 0.5 1 calc R U P C 1
C11 C 1.2919(8) 0.4448(5) 0.8453(3) 0.0515(5) Uani 0.5 1 d . . P D 1
H11A H 1.386820 0.417102 0.861448 0.077 Uiso 0.5 1 calc R U P D 1
H11B H 1.326400 0.526207 0.846425 0.077 Uiso 0.5 1 calc R U P D 1
H11C H 1.237311 0.410107 0.796009 0.077 Uiso 0.5 1 calc R U P D 1
C12 C 1.2529(8) 0.4840(6) 0.9767(3) 0.060(2) Uani 0.5 1 d . . P D 1
H12A H 1.178289 0.459449 1.008169 0.090 Uiso 0.5 1 calc R U P D 1
H12B H 1.269647 0.564348 0.974452 0.090 Uiso 0.5 1 calc R U P D 1
H12C H 1.356948 0.468982 0.996014 0.090 Uiso 0.5 1 calc R U P D 1
C13 C 0.7742(3) 0.47899(18) 0.69063(11) 0.0303(5) Uani 1 1 d . . . . .
C14 C 0.8201(4) 0.6499(2) 0.64772(13) 0.0491(7) Uani 1 1 d . . . . .
H14 H 0.858450 0.727844 0.646068 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7260(4) 0.5730(2) 0.59257(13) 0.0475(7) Uani 1 1 d . . . . .
H15 H 0.686381 0.587384 0.545196 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9580(3) 0.64630(18) 0.77852(12) 0.0345(5) Uani 1 1 d . . . . .
C17 C 0.8884(3) 0.66607(19) 0.83784(12) 0.0375(5) Uani 1 1 d . . . . .
C18 C 0.9943(4) 0.7222(2) 0.90332(13) 0.0456(6) Uani 1 1 d . . . . .
H18 H 0.950022 0.736431 0.943514 0.055 Uiso 1 1 calc R U . . .
C19 C 1.1636(4) 0.7576(2) 0.91073(14) 0.0482(7) Uani 1 1 d . . . . .
C20 C 1.2278(3) 0.7364(2) 0.85049(15) 0.0527(7) Uani 1 1 d . . . . .
H20 H 1.341679 0.760060 0.854954 0.063 Uiso 1 1 calc R U . . .
C21 C 1.1273(3) 0.6807(2) 0.78340(13) 0.0440(6) Uani 1 1 d . . . . .
C22 C 0.7051(3) 0.6292(3) 0.83117(16) 0.0552(7) Uani 1 1 d . . . . .
H22A H 0.650692 0.655506 0.788534 0.083 Uiso 1 1 calc R U . . .
H22B H 0.678756 0.661080 0.874284 0.083 Uiso 1 1 calc R U . . .
H22C H 0.668445 0.547373 0.826421 0.083 Uiso 1 1 calc R U . . .
C23 C 1.2766(5) 0.8185(3) 0.98317(17) 0.0768(10) Uani 1 1 d . . . . .
H23A H 1.220225 0.862473 1.008188 0.115 Uiso 1 1 calc R U . . .
H23B H 1.374665 0.868303 0.973922 0.115 Uiso 1 1 calc R U . . .
H23C H 1.306519 0.763157 1.013240 0.115 Uiso 1 1 calc R U . . .
C24 C 1.2022(4) 0.6575(3) 0.71936(17) 0.0757(10) Uani 1 1 d . . . . .
H24A H 1.155714 0.579126 0.698069 0.114 Uiso 1 1 calc R U . . .
H24B H 1.319755 0.672043 0.736134 0.114 Uiso 1 1 calc R U . . .
H24C H 1.178861 0.706384 0.683067 0.114 Uiso 1 1 calc R U . . .
C25 C 0.5703(3) 0.36830(19) 0.57741(11) 0.0333(5) Uani 1 1 d . . . . .
C26 C 0.6019(3) 0.3062(2) 0.51863(12) 0.0410(6) Uani 1 1 d . . . . .
C27 C 0.4729(4) 0.2149(2) 0.48005(13) 0.0489(7) Uani 1 1 d . . . . .
H27 H 0.490498 0.171783 0.440763 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3204(4) 0.1856(2) 0.49761(13) 0.0475(7) Uani 1 1 d . . . . .
C29 C 0.2934(3) 0.2523(2) 0.55451(13) 0.0424(6) Uani 1 1 d . . . . .
H29 H 0.189974 0.234395 0.566138 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4162(3) 0.3450(2) 0.59470(12) 0.0359(5) Uani 1 1 d . . . . .
C31 C 0.7653(4) 0.3368(3) 0.49654(15) 0.0590(8) Uani 1 1 d . . . . .
H31A H 0.780465 0.409049 0.477733 0.089 Uiso 1 1 calc R U . . .
H31B H 0.766897 0.279071 0.459169 0.089 Uiso 1 1 calc R U . . .
H31C H 0.852827 0.342038 0.538586 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1846(4) 0.0836(3) 0.45566(16) 0.0731(10) Uani 1 1 d . . . . .
H32A H 0.205882 0.065359 0.408309 0.110 Uiso 1 1 calc R U . . .
H32B H 0.080096 0.101415 0.449429 0.110 Uiso 1 1 calc R U . . .
H32C H 0.181820 0.019401 0.482651 0.110 Uiso 1 1 calc R U . . .
C33 C 0.3801(3) 0.4192(2) 0.65396(13) 0.0467(6) Uani 1 1 d . . . . .
H33A H 0.439977 0.409595 0.701140 0.070 Uiso 1 1 calc R U . . .
H33B H 0.263657 0.397465 0.652492 0.070 Uiso 1 1 calc R U . . .
H33C H 0.413701 0.497702 0.646036 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5743(3) 0.18101(18) 0.70991(12) 0.0322(5) Uani 1 1 d . . . . .
C35 C 0.5219(3) 0.0921(2) 0.65286(13) 0.0431(6) Uani 1 1 d . . . . .
H35 H 0.592396 0.081246 0.622616 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3627(4) 0.0188(2) 0.64092(17) 0.0584(8) Uani 1 1 d . . . . .
H36 H 0.326983 -0.041093 0.602671 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2597(4) 0.0350(3) 0.68532(18) 0.0651(9) Uani 1 1 d . . . . .
H37 H 0.154335 -0.014757 0.677378 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3087(3) 0.1233(3) 0.74133(17) 0.0590(8) Uani 1 1 d . . . . .
H38 H 0.236669 0.134582 0.770701 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4665(3) 0.1957(2) 0.75378(14) 0.0442(6) Uani 1 1 d . . . . .
H39 H 0.500791 0.255211 0.792262 0.053 Uiso 1 1 calc R U . . .
C40 C 1.1763(8) 0.4734(6) 0.9634(4) 0.0515(5) Uani 0.5 1 d . . P D 2
H40A H 1.070219 0.446852 0.975228 0.077 Uiso 0.5 1 calc R U P D 2
H40B H 1.199503 0.553894 0.960422 0.077 Uiso 0.5 1 calc R U P D 2
H40C H 1.260031 0.458992 1.001041 0.077 Uiso 0.5 1 calc R U P D 2
C41 C 1.3457(7) 0.4577(5) 0.8736(3) 0.0515(5) Uani 0.5 1 d . . P D 2
H41A H 1.432141 0.448204 0.911944 0.077 Uiso 0.5 1 calc R U P D 2
H41B H 1.365064 0.537008 0.867157 0.077 Uiso 0.5 1 calc R U P D 2
H41C H 1.344473 0.414124 0.828537 0.077 Uiso 0.5 1 calc R U P D 2
C42 C 0.6537(12) -0.0335(7) 0.8527(5) 0.0724(8) Uani 0.5 1 d . . P B 2
H42A H 0.706236 -0.063806 0.893949 0.109 Uiso 0.5 1 calc R U P B 2
H42B H 0.568111 -0.093762 0.821297 0.109 Uiso 0.5 1 calc R U P B 2
H42C H 0.606252 0.024036 0.870030 0.109 Uiso 0.5 1 calc R U P B 2
H7B H 0.730(9) 0.066(6) 0.782(4) 0.087 Uiso 0.5 1 d . U P E 2
H10A H 1.109(9) 0.434(6) 0.857(4) 0.087 Uiso 0.5 1 d . U P F 2
H1 H 0.859(3) 0.3347(16) 0.8475(11) 0.037(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.0972(6) . ?
P1 N1 1.7019(18) . ?
P1 N2 1.6229(18) . ?
P1 C34 1.824(2) . ?
N1 C1 1.431(3) . ?
N1 H1 0.882(16) . ?
N2 C13 1.304(3) . ?
N3 C13 1.369(3) . ?
N3 C14 1.394(3) . ?
N3 C16 1.437(3) . ?
N4 C13 1.373(3) . ?
N4 C15 1.393(3) . ?
N4 C25 1.440(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.513(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 C10 1.513(4) . ?
C7 H7A 0.9800 . ?
C7 C8 1.516(4) . ?
C7 C9 1.618(9) . ?
C7 C42 1.460(10) . ?
C7 H7B 0.95(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.494(7) . ?
C10 C12 1.615(6) . ?
C10 C40 1.412(8) . ?
C10 C41 1.564(7) . ?
C10 H10A 0.90(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.321(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(3) . ?
C16 C21 1.387(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.497(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 C20 1.382(4) . ?
C19 C23 1.517(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 C24 1.506(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.397(3) . ?
C25 C30 1.386(3) . ?
C26 C27 1.391(4) . ?
C26 C31 1.502(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 C29 1.382(4) . ?
C28 C32 1.513(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 C33 1.506(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.383(3) . ?
C34 C39 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.363(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.367(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N1 P1 Se1 113.15(7) . . ?
N1 P1 C34 102.90(10) . . ?
N2 P1 Se1 118.91(7) . . ?
N2 P1 N1 98.25(9) . . ?
N2 P1 C34 108.81(10) . . ?
C34 P1 Se1 112.82(8) . . ?
P1 N1 H1 107.6(15) . . ?
C1 N1 P1 127.47(16) . . ?
C1 N1 H1 111.5(16) . . ?
C13 N2 P1 131.72(16) . . ?
C13 N3 C14 109.63(19) . . ?
C13 N3 C16 125.60(18) . . ?
C14 N3 C16 124.64(19) . . ?
C13 N4 C15 109.32(18) . . ?
C13 N4 C25 126.35(18) . . ?
C15 N4 C25 122.52(18) . . ?
C2 C1 N1 120.4(2) . . ?
C6 C1 N1 118.7(2) . . ?
C6 C1 C2 120.8(2) . . ?
C1 C2 C7 122.4(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C7 119.4(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 122.8(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C10 118.9(2) . . ?
C2 C7 H7A 111.0 . . ?
C2 C7 C8 111.4(3) . . ?
C2 C7 C9 107.8(4) . . ?
C2 C7 H7B 102(4) . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 C9 104.3(4) . . ?
C8 C7 H7B 103(4) . . ?
C9 C7 H7A 111.0 . . ?
C42 C7 C2 117.8(4) . . ?
C42 C7 C8 113.6(4) . . ?
C42 C7 H7B 107(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.9 . . ?
C6 C10 C12 112.6(3) . . ?
C6 C10 C41 111.7(3) . . ?
C6 C10 H10A 110(5) . . ?
C11 C10 C6 109.0(3) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 111.5(4) . . ?
C12 C10 H10 107.9 . . ?
C40 C10 C6 111.5(3) . . ?
C40 C10 C41 110.8(4) . . ?
C40 C10 H10A 113(4) . . ?
C41 C10 H10A 100(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 122.57(19) . . ?
N2 C13 N4 132.1(2) . . ?
N3 C13 N4 105.22(18) . . ?
N3 C14 H14 126.1 . . ?
C15 C14 N3 107.7(2) . . ?
C15 C14 H14 126.1 . . ?
N4 C15 H15 126.0 . . ?
C14 C15 N4 108.1(2) . . ?
C14 C15 H15 126.0 . . ?
C17 C16 N3 119.3(2) . . ?
C21 C16 N3 118.5(2) . . ?
C21 C16 C17 122.2(2) . . ?
C16 C17 C22 121.3(2) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C22 121.0(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 C23 120.9(3) . . ?
C20 C19 C23 120.7(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 117.6(2) . . ?
C16 C21 C24 121.9(2) . . ?
C20 C21 C24 120.4(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 119.5(2) . . ?
C30 C25 N4 118.0(2) . . ?
C30 C25 C26 122.3(2) . . ?
C25 C26 C31 122.2(2) . . ?
C27 C26 C25 116.7(2) . . ?
C27 C26 C31 121.0(2) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.7(2) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 C32 121.2(3) . . ?
C29 C28 C32 120.5(3) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C33 121.6(2) . . ?
C29 C30 C25 118.0(2) . . ?
C29 C30 C33 120.4(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P1 122.17(19) . . ?
C35 C34 C39 119.0(2) . . ?
C39 C34 P1 118.80(17) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.1(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.1(2) . . ?
C38 C39 H39 119.5 . . ?
C10 C40 H40A 109.5 . . ?
C10 C40 H40B 109.5 . . ?
C10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C41 H41A 109.5 . . ?
C10 C41 H41B 109.5 . . ?
C10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 C42 H42A 109.5 . . ?
C7 C42 H42B 109.5 . . ?
C7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
Se1 P1 N1 C1 -10.8(2) . . . . ?
Se1 P1 N2 C13 37.9(2) . . . . ?
Se1 P1 C34 C35 -4.1(2) . . . . ?
Se1 P1 C34 C39 172.74(16) . . . . ?
P1 N1 C1 C2 -77.4(3) . . . . ?
P1 N1 C1 C6 106.2(2) . . . . ?
P1 N2 C13 N3 -143.7(2) . . . . ?
P1 N2 C13 N4 41.2(4) . . . . ?
P1 C34 C35 C36 176.4(2) . . . . ?
P1 C34 C39 C38 -177.0(2) . . . . ?
N1 P1 N2 C13 160.2(2) . . . . ?
N1 P1 C34 C35 -126.3(2) . . . . ?
N1 P1 C34 C39 50.5(2) . . . . ?
N1 C1 C2 C3 -174.3(2) . . . . ?
N1 C1 C2 C7 5.7(4) . . . . ?
N1 C1 C6 C5 173.5(2) . . . . ?
N1 C1 C6 C10 -7.9(4) . . . . ?
N2 P1 N1 C1 -137.15(19) . . . . ?
N2 P1 C34 C35 130.1(2) . . . . ?
N2 P1 C34 C39 -53.0(2) . . . . ?
N3 C14 C15 N4 -0.1(3) . . . . ?
N3 C16 C17 C18 -177.1(2) . . . . ?
N3 C16 C17 C22 2.3(3) . . . . ?
N3 C16 C21 C20 177.3(2) . . . . ?
N3 C16 C21 C24 -3.9(4) . . . . ?
N4 C25 C26 C27 -177.6(2) . . . . ?
N4 C25 C26 C31 1.2(3) . . . . ?
N4 C25 C30 C29 178.26(19) . . . . ?
N4 C25 C30 C33 -0.3(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C7 C8 122.8(3) . . . . ?
C1 C2 C7 C9 -123.3(4) . . . . ?
C1 C2 C7 C42 -103.4(5) . . . . ?
C1 C6 C10 C11 -103.6(4) . . . . ?
C1 C6 C10 C12 132.1(4) . . . . ?
C1 C6 C10 C40 107.5(4) . . . . ?
C1 C6 C10 C41 -127.9(3) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
C2 C1 C6 C10 175.7(2) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C2 C7 C8 -57.2(3) . . . . ?
C3 C2 C7 C9 56.7(5) . . . . ?
C3 C2 C7 C42 76.7(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C10 -177.1(3) . . . . ?
C5 C6 C10 C11 75.0(4) . . . . ?
C5 C6 C10 C12 -49.3(5) . . . . ?
C5 C6 C10 C40 -73.9(4) . . . . ?
C5 C6 C10 C41 50.7(4) . . . . ?
C6 C1 C2 C3 2.0(4) . . . . ?
C6 C1 C2 C7 -178.0(2) . . . . ?
C7 C2 C3 C4 -179.8(3) . . . . ?
C13 N3 C14 C15 -0.2(3) . . . . ?
C13 N3 C16 C17 -78.1(3) . . . . ?
C13 N3 C16 C21 104.7(3) . . . . ?
C13 N4 C15 C14 0.4(3) . . . . ?
C13 N4 C25 C26 -116.4(3) . . . . ?
C13 N4 C25 C30 69.1(3) . . . . ?
C14 N3 C13 N2 -175.8(2) . . . . ?
C14 N3 C13 N4 0.4(3) . . . . ?
C14 N3 C16 C17 106.4(3) . . . . ?
C14 N3 C16 C21 -70.8(3) . . . . ?
C15 N4 C13 N2 175.3(3) . . . . ?
C15 N4 C13 N3 -0.5(3) . . . . ?
C15 N4 C25 C26 80.5(3) . . . . ?
C15 N4 C25 C30 -93.9(3) . . . . ?
C16 N3 C13 N2 8.1(4) . . . . ?
C16 N3 C13 N4 -175.7(2) . . . . ?
C16 N3 C14 C15 175.9(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C17 C16 C21 C24 179.0(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C17 C18 C19 C23 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C19 C20 C21 C24 -179.0(3) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C21 C16 C17 C22 179.4(2) . . . . ?
C22 C17 C18 C19 -179.6(2) . . . . ?
C23 C19 C20 C21 180.0(3) . . . . ?
C25 N4 C13 N2 10.4(4) . . . . ?
C25 N4 C13 N3 -165.4(2) . . . . ?
C25 N4 C15 C14 166.0(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C25 C30 C29 4.0(3) . . . . ?
C26 C25 C30 C33 -174.6(2) . . . . ?
C26 C27 C28 C29 2.1(4) . . . . ?
C26 C27 C28 C32 -178.2(3) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C25 -1.5(4) . . . . ?
C28 C29 C30 C33 177.1(2) . . . . ?
C30 C25 C26 C27 -3.3(3) . . . . ?
C30 C25 C26 C31 175.4(2) . . . . ?
C31 C26 C27 C28 -178.6(3) . . . . ?
C32 C28 C29 C30 178.9(2) . . . . ?
C34 P1 N1 C1 111.3(2) . . . . ?
C34 P1 N2 C13 -93.1(2) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C34 C39 C38 0.0(4) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C37 C38 C39 C34 0.9(4) . . . . ?
C39 C34 C35 C36 -0.4(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_aj1845
_database_code_depnum_ccdc_archive 'CCDC 2221985'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H48 Al N4 P Se'
_chemical_formula_sum            'C31 H48 Al N4 P Se'
_chemical_formula_weight         613.64
_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'
Al Al 0.0645 0.0514 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5351(4)
_cell_length_b                   11.7260(3)
_cell_length_c                   17.1772(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.702(2)
_cell_angle_gamma                90
_cell_volume                     3248.99(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.116
_cell_measurement_theta_min      2.525
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                6460
_reflns_number_total             7689
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.100
_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)+(0.0481P)²+0.6916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.17300(3) 0.34024(4) 0.13448(3) 0.01510(12) Uani 1 1 d . . . . .
Se Se 0.29874(2) 0.43573(2) 0.11014(2) 0.01646(7) Uani 1 1 d . . . . .
P P 0.26381(3) 0.53094(4) 0.20997(3) 0.01226(10) Uani 1 1 d . . . . .
N1 N 0.19226(9) 0.44134(12) 0.22292(9) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.32929(9) 0.55773(12) 0.28957(9) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.46771(9) 0.63537(13) 0.32024(9) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.37921(9) 0.70434(13) 0.38687(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.38635(10) 0.62849(15) 0.32773(11) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.50874(12) 0.71703(17) 0.37335(12) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.563790 0.739062 0.379383 0.031 Uiso 1 1 calc R U . . .
C3 C 0.45545(12) 0.75777(18) 0.41377(12) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.467043 0.812934 0.453530 0.031 Uiso 1 1 calc R U . . .
C4 C 0.50763(11) 0.56748(17) 0.26512(13) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.47542(12) 0.61034(19) 0.18044(13) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.415903 0.610082 0.168304 0.040 Uiso 1 1 calc R U . . .
H5B H 0.495024 0.561428 0.143745 0.040 Uiso 1 1 calc R U . . .
H5C H 0.494971 0.686572 0.175768 0.040 Uiso 1 1 calc R U . . .
C6 C 0.60169(12) 0.5885(2) 0.28741(16) 0.0372(6) Uani 1 1 d . . . . .
H6A H 0.612639 0.667946 0.281132 0.056 Uiso 1 1 calc R U . . .
H6B H 0.628182 0.544224 0.253123 0.056 Uiso 1 1 calc R U . . .
H6C H 0.622980 0.566318 0.341886 0.056 Uiso 1 1 calc R U . . .
C7 C 0.30971(12) 0.73190(18) 0.42822(12) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.22934(12) 0.66983(19) 0.39222(12) 0.0259(4) Uani 1 1 d . . . . .
H8A H 0.212652 0.687983 0.336476 0.039 Uiso 1 1 calc R U . . .
H8B H 0.186866 0.693320 0.418934 0.039 Uiso 1 1 calc R U . . .
H8C H 0.237841 0.589061 0.398538 0.039 Uiso 1 1 calc R U . . .
C9 C 0.33873(14) 0.6965(2) 0.51506(13) 0.0372(5) Uani 1 1 d . . . . .
H9A H 0.349162 0.615865 0.517956 0.056 Uiso 1 1 calc R U . . .
H9B H 0.296589 0.714543 0.543623 0.056 Uiso 1 1 calc R U . . .
H9C H 0.388751 0.736625 0.538415 0.056 Uiso 1 1 calc R U . . .
C10 C 0.29388(15) 0.86083(19) 0.42096(16) 0.0371(6) Uani 1 1 d . . . . .
H10A H 0.343123 0.900910 0.446694 0.056 Uiso 1 1 calc R U . . .
H10B H 0.249294 0.880413 0.446041 0.056 Uiso 1 1 calc R U . . .
H10C H 0.279326 0.881825 0.365604 0.056 Uiso 1 1 calc R U . . .
C11 C 0.49238(13) 0.44072(17) 0.27641(14) 0.0280(5) Uani 1 1 d . . . . .
H11A H 0.511631 0.420771 0.331599 0.042 Uiso 1 1 calc R U . . .
H11B H 0.521799 0.396637 0.244509 0.042 Uiso 1 1 calc R U . . .
H11C H 0.434116 0.425049 0.260212 0.042 Uiso 1 1 calc R U . . .
C12 C 0.22177(10) 0.66667(15) 0.16638(11) 0.0148(4) Uani 1 1 d . . . . .
C13 C 0.15819(11) 0.66642(16) 0.09717(11) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.139224 0.597701 0.072883 0.022 Uiso 1 1 calc R U . . .
C14 C 0.12364(11) 0.76820(16) 0.06494(12) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.081206 0.767440 0.019304 0.026 Uiso 1 1 calc R U . . .
C15 C 0.15183(11) 0.87123(16) 0.10020(12) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.128014 0.939303 0.078596 0.026 Uiso 1 1 calc R U . . .
C16 C 0.21541(12) 0.87250(16) 0.16752(12) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.234819 0.941577 0.190929 0.027 Uiso 1 1 calc R U . . .
C17 C 0.25035(11) 0.77091(16) 0.20027(11) 0.0183(4) Uani 1 1 d . . . . .
H17 H 0.293375 0.772489 0.245404 0.022 Uiso 1 1 calc R U . . .
C18 C 0.15553(10) 0.43542(14) 0.29163(11) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.19496(11) 0.37198(16) 0.35911(11) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.15769(12) 0.36697(17) 0.42438(12) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.183533 0.326113 0.469442 0.028 Uiso 1 1 calc R U . . .
C21 C 0.08353(13) 0.42102(17) 0.42385(13) 0.0252(4) Uani 1 1 d . . . . .
H21 H 0.060229 0.417518 0.468381 0.030 Uiso 1 1 calc R U . . .
C22 C 0.04413(11) 0.48032(17) 0.35684(12) 0.0230(4) Uani 1 1 d . . . . .
H22 H -0.006090 0.516203 0.356631 0.028 Uiso 1 1 calc R U . . .
C23 C 0.07788(11) 0.48775(15) 0.28930(11) 0.0171(4) Uani 1 1 d . . . . .
C24 C 0.02912(11) 0.54883(16) 0.21592(12) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.060299 0.542023 0.173779 0.025 Uiso 1 1 calc R U . . .
C25 C 0.01829(13) 0.67643(17) 0.23113(14) 0.0299(5) Uani 1 1 d . . . . .
H25A H -0.008534 0.685526 0.274954 0.045 Uiso 1 1 calc R U . . .
H25B H -0.015018 0.710921 0.184169 0.045 Uiso 1 1 calc R U . . .
H25C H 0.071656 0.712572 0.243784 0.045 Uiso 1 1 calc R U . . .
C26 C -0.05585(12) 0.49182(18) 0.18578(13) 0.0275(5) Uani 1 1 d . . . . .
H26A H -0.048226 0.411731 0.178315 0.041 Uiso 1 1 calc R U . . .
H26B H -0.082956 0.525638 0.135934 0.041 Uiso 1 1 calc R U . . .
H26C H -0.089360 0.502558 0.224286 0.041 Uiso 1 1 calc R U . . .
C27 C 0.27619(11) 0.30766(17) 0.36431(12) 0.0220(4) Uani 1 1 d . . . . .
H27 H 0.292752 0.316703 0.313271 0.026 Uiso 1 1 calc R U . . .
C28 C 0.26508(14) 0.17996(18) 0.37815(14) 0.0318(5) Uani 1 1 d . . . . .
H28A H 0.254633 0.168485 0.430405 0.048 Uiso 1 1 calc R U . . .
H28B H 0.314576 0.139857 0.373973 0.048 Uiso 1 1 calc R U . . .
H28C H 0.219088 0.151580 0.338740 0.048 Uiso 1 1 calc R U . . .
C29 C 0.34597(13) 0.3544(2) 0.43027(13) 0.0323(5) Uani 1 1 d . . . . .
H29A H 0.354990 0.433336 0.420099 0.048 Uiso 1 1 calc R U . . .
H29B H 0.395916 0.312093 0.431225 0.048 Uiso 1 1 calc R U . . .
H29C H 0.330795 0.346952 0.480863 0.048 Uiso 1 1 calc R U . . .
C30 C 0.18878(12) 0.17782(16) 0.15991(12) 0.0215(4) Uani 1 1 d . . . . .
H30A H 0.232353 0.168656 0.206701 0.032 Uiso 1 1 calc R U . . .
H30B H 0.203447 0.138744 0.115896 0.032 Uiso 1 1 calc R U . . .
H30C H 0.138291 0.146441 0.169616 0.032 Uiso 1 1 calc R U . . .
C31 C 0.07310(12) 0.36592(18) 0.05035(13) 0.0282(5) Uani 1 1 d . . . . .
H31A H 0.025009 0.343884 0.069462 0.042 Uiso 1 1 calc R U . . .
H31B H 0.076250 0.321182 0.004331 0.042 Uiso 1 1 calc R U . . .
H31C H 0.069197 0.445243 0.036135 0.042 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
Al1 Se 2.4767(5) . ?
Al1 P 2.8440(7) . ?
Al1 N1 1.8989(15) . ?
Al1 C30 1.9581(19) . ?
Al1 C31 1.964(2) . ?
Se P 2.2270(5) . ?
P N1 1.6337(14) . ?
P N2 1.5780(16) . ?
P C12 1.8290(18) . ?
N1 C18 1.443(2) . ?
N2 C1 1.318(2) . ?
N3 C1 1.382(2) . ?
N3 C2 1.393(2) . ?
N3 C4 1.497(3) . ?
N4 C1 1.375(2) . ?
N4 C3 1.393(2) . ?
N4 C7 1.513(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.520(3) . ?
C4 C6 1.538(3) . ?
C4 C11 1.527(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.523(3) . ?
C7 C9 1.520(3) . ?
C7 C10 1.534(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(3) . ?
C12 C17 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(3) . ?
C18 C23 1.415(2) . ?
C19 C20 1.394(3) . ?
C19 C27 1.525(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(3) . ?
C23 C24 1.517(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.536(3) . ?
C24 C26 1.540(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.533(3) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
Se Al1 P 48.889(14) . . ?
N1 Al1 Se 81.55(5) . . ?
N1 Al1 P 33.32(4) . . ?
N1 Al1 C30 116.02(8) . . ?
N1 Al1 C31 117.35(8) . . ?
C30 Al1 Se 113.69(6) . . ?
C30 Al1 P 129.22(6) . . ?
C30 Al1 C31 111.20(9) . . ?
C31 Al1 Se 114.10(7) . . ?
C31 Al1 P 119.34(6) . . ?
P Se Al1 74.190(18) . . ?
Se P Al1 56.921(15) . . ?
N1 P Al1 39.68(5) . . ?
N1 P Se 95.75(6) . . ?
N1 P C12 113.19(7) . . ?
N2 P Al1 138.19(6) . . ?
N2 P Se 121.53(6) . . ?
N2 P N1 112.97(8) . . ?
N2 P C12 107.90(8) . . ?
C12 P Al1 112.50(6) . . ?
C12 P Se 105.12(6) . . ?
P N1 Al1 106.99(8) . . ?
C18 N1 Al1 126.73(11) . . ?
C18 N1 P 126.13(12) . . ?
C1 N2 P 146.78(14) . . ?
C1 N3 C2 108.87(16) . . ?
C1 N3 C4 126.97(15) . . ?
C2 N3 C4 124.16(15) . . ?
C1 N4 C3 108.55(15) . . ?
C1 N4 C7 133.05(15) . . ?
C3 N4 C7 118.26(15) . . ?
N2 C1 N3 126.56(17) . . ?
N2 C1 N4 127.37(16) . . ?
N4 C1 N3 105.92(15) . . ?
N3 C2 H2 126.1 . . ?
C3 C2 N3 107.90(16) . . ?
C3 C2 H2 126.1 . . ?
N4 C3 H3 125.6 . . ?
C2 C3 N4 108.74(17) . . ?
C2 C3 H3 125.6 . . ?
N3 C4 C5 108.62(15) . . ?
N3 C4 C6 108.64(17) . . ?
N3 C4 C11 109.24(16) . . ?
C5 C4 C6 107.92(18) . . ?
C5 C4 C11 114.17(18) . . ?
C11 C4 C6 108.12(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 113.09(15) . . ?
N4 C7 C9 107.09(17) . . ?
N4 C7 C10 107.82(16) . . ?
C8 C7 C10 108.70(18) . . ?
C9 C7 C8 109.09(18) . . ?
C9 C7 C10 111.06(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P 119.38(14) . . ?
C17 C12 P 121.97(14) . . ?
C17 C12 C13 118.65(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.17(17) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.47(17) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.80(17) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.12(18) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.77(17) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 N1 119.72(15) . . ?
C19 C18 C23 120.26(17) . . ?
C23 C18 N1 119.91(16) . . ?
C18 C19 C27 123.39(16) . . ?
C20 C19 C18 118.47(17) . . ?
C20 C19 C27 118.13(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.69(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.56(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.52(18) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 122.71(16) . . ?
C22 C23 C18 118.40(17) . . ?
C22 C23 C24 118.87(16) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 112.21(17) . . ?
C23 C24 C26 110.70(16) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.42(16) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.1 . . ?
C19 C27 C28 110.95(16) . . ?
C19 C27 C29 112.15(17) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 109.39(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30A 109.5 . . ?
Al1 C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
Al1 P N1 C18 175.78(19) . . . . ?
Al1 P N2 C1 162.0(2) . . . . ?
Al1 P C12 C13 -7.25(16) . . . . ?
Al1 P C12 C17 172.08(13) . . . . ?
Al1 N1 C18 C19 89.83(18) . . . . ?
Al1 N1 C18 C23 -86.57(18) . . . . ?
Se Al1 N1 P 10.27(6) . . . . ?
Se Al1 N1 C18 -165.48(14) . . . . ?
Se P N1 Al1 -11.37(7) . . . . ?
Se P N1 C18 164.41(13) . . . . ?
Se P N2 C1 88.0(2) . . . . ?
Se P C12 C13 52.75(14) . . . . ?
Se P C12 C17 -127.93(14) . . . . ?
P Al1 N1 C18 -175.75(19) . . . . ?
P N1 C18 C19 -85.14(19) . . . . ?
P N1 C18 C23 98.47(18) . . . . ?
P N2 C1 N3 -80.8(3) . . . . ?
P N2 C1 N4 104.3(3) . . . . ?
P C12 C13 C14 177.74(14) . . . . ?
P C12 C17 C16 -177.77(15) . . . . ?
N1 P N2 C1 -159.2(2) . . . . ?
N1 P C12 C13 -50.46(16) . . . . ?
N1 P C12 C17 128.86(15) . . . . ?
N1 C18 C19 C20 -179.46(16) . . . . ?
N1 C18 C19 C27 0.1(3) . . . . ?
N1 C18 C23 C22 179.98(16) . . . . ?
N1 C18 C23 C24 1.5(3) . . . . ?
N2 P N1 Al1 -139.20(8) . . . . ?
N2 P N1 C18 36.58(16) . . . . ?
N2 P C12 C13 -176.22(14) . . . . ?
N2 P C12 C17 3.10(17) . . . . ?
N3 C2 C3 N4 -0.7(2) . . . . ?
C1 N3 C2 C3 1.3(2) . . . . ?
C1 N3 C4 C5 72.6(2) . . . . ?
C1 N3 C4 C6 -170.30(18) . . . . ?
C1 N3 C4 C11 -52.6(2) . . . . ?
C1 N4 C3 C2 -0.2(2) . . . . ?
C1 N4 C7 C8 -5.9(3) . . . . ?
C1 N4 C7 C9 114.3(2) . . . . ?
C1 N4 C7 C10 -126.1(2) . . . . ?
C2 N3 C1 N2 -177.20(18) . . . . ?
C2 N3 C1 N4 -1.4(2) . . . . ?
C2 N3 C4 C5 -107.7(2) . . . . ?
C2 N3 C4 C6 9.4(3) . . . . ?
C2 N3 C4 C11 127.17(19) . . . . ?
C3 N4 C1 N2 176.72(18) . . . . ?
C3 N4 C1 N3 1.0(2) . . . . ?
C3 N4 C7 C8 178.88(18) . . . . ?
C3 N4 C7 C9 -60.9(2) . . . . ?
C3 N4 C7 C10 58.7(2) . . . . ?
C4 N3 C1 N2 2.6(3) . . . . ?
C4 N3 C1 N4 178.37(17) . . . . ?
C4 N3 C2 C3 -178.45(18) . . . . ?
C7 N4 C1 N2 1.1(3) . . . . ?
C7 N4 C1 N3 -174.62(19) . . . . ?
C7 N4 C3 C2 176.18(18) . . . . ?
C12 P N1 Al1 97.79(9) . . . . ?
C12 P N1 C18 -86.42(15) . . . . ?
C12 P N2 C1 -33.4(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C27 C28 -120.48(19) . . . . ?
C18 C19 C27 C29 116.9(2) . . . . ?
C18 C23 C24 C25 -116.84(19) . . . . ?
C18 C23 C24 C26 119.31(19) . . . . ?
C19 C18 C23 C22 3.6(3) . . . . ?
C19 C18 C23 C24 -174.87(17) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C27 C28 59.1(2) . . . . ?
C20 C19 C27 C29 -63.6(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C22 C23 C24 176.70(18) . . . . ?
C22 C23 C24 C25 64.7(2) . . . . ?
C22 C23 C24 C26 -59.2(2) . . . . ?
C23 C18 C19 C20 -3.1(3) . . . . ?
C23 C18 C19 C27 176.48(16) . . . . ?
C27 C19 C20 C21 -178.82(18) . . . . ?
C30 Al1 N1 P 122.57(9) . . . . ?
C30 Al1 N1 C18 -53.18(16) . . . . ?
C31 Al1 N1 P -102.56(10) . . . . ?
C31 Al1 N1 C18 81.69(16) . . . . ?

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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2221976'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H47 N4 P S'
_chemical_formula_sum            'C39 H47 N4 P S'
_chemical_formula_weight         634.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.446(6)
_cell_length_b                   12.251(9)
_cell_length_c                   18.836(15)
_cell_angle_alpha                94.52(3)
_cell_angle_beta                 100.34(2)
_cell_angle_gamma                105.00(3)
_cell_volume                     1836(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27080
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.102
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27080
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                4701
_reflns_number_total             7717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.023
_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)+(0.0842P)²+0.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C15) = Uanis(C42)
Uanis(C41) = Uanis(C13) = Uanis(C40)
3. Others
 Fixed Sof: H10(0.5) H10A(0.5) H11(0.5) H11A(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C10(H10A), C11(H11), C11(H11A)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C20(H20), C27(H27),
 C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21888(8) 0.72444(6) 0.26827(4) 0.0375(2) Uani 1 1 d . . . . .
S1 S 0.07889(10) 0.77366(8) 0.32801(4) 0.0566(2) Uani 1 1 d . . . . .
N1 N 0.1542(3) 0.72945(19) 0.17855(11) 0.0426(6) Uani 1 1 d . . . . .
H1 H 0.201549 0.696907 0.149742 0.051 Uiso 1 1 calc R U . . .
N2 N 0.2272(3) 0.59341(19) 0.26297(12) 0.0425(6) Uani 1 1 d . . . . .
N3 N 0.3104(3) 0.5344(2) 0.38253(12) 0.0495(6) Uani 1 1 d . . . . .
N4 N 0.1575(3) 0.40700(19) 0.29315(12) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.2312(3) 0.5212(2) 0.31056(14) 0.0409(6) Uani 1 1 d . . . . .
C2 C 0.2859(5) 0.4288(3) 0.40737(18) 0.0679(10) Uani 1 1 d . . . . .
H2 H 0.327295 0.415186 0.454010 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1931(5) 0.3511(3) 0.35292(18) 0.0694(10) Uani 1 1 d . . . . .
H3 H 0.157898 0.272941 0.354299 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0311(4) 0.7806(2) 0.14405(14) 0.0446(7) Uani 1 1 d . . . . .
C5 C -0.1212(4) 0.7100(3) 0.10458(15) 0.0509(7) Uani 1 1 d . . . . .
C6 C -0.2361(4) 0.7591(3) 0.06640(19) 0.0692(10) Uani 1 1 d . . . . .
H6 H -0.337776 0.712128 0.039672 0.083 Uiso 1 1 calc R U . . .
C7 C -0.2032(5) 0.8744(3) 0.0673(2) 0.0846(13) Uani 1 1 d . . . . .
H7 H -0.281568 0.905313 0.041168 0.102 Uiso 1 1 calc R U . . .
C8 C -0.0543(5) 0.9444(3) 0.1067(2) 0.0745(11) Uani 1 1 d . . . . .
H8 H -0.032785 1.022885 0.107537 0.089 Uiso 1 1 calc R U . . .
C9 C 0.0663(4) 0.8997(3) 0.14578(16) 0.0528(8) Uani 1 1 d . . . . .
C10 C 0.2278(5) 0.9791(3) 0.18812(19) 0.0639(9) Uani 1 1 d . . . . .
H10 H 0.303868 0.937676 0.211079 0.077 Uiso 0.5 1 calc R U P A 1
H10A H 0.275522 0.930065 0.219140 0.077 Uiso 0.5 1 calc R U P B 2
C11 C -0.1680(4) 0.5823(3) 0.10498(18) 0.0569(8) Uani 1 1 d . . . . .
H11 H -0.065154 0.560082 0.120888 0.068 Uiso 0.5 1 calc R U P C 1
H11A H -0.078035 0.564915 0.138816 0.068 Uiso 0.5 1 calc R U P D 2
C12 C -0.275(2) 0.5571(10) 0.1614(6) 0.100(5) Uani 0.5 1 d . . P E 1
H12A H -0.210604 0.593265 0.208534 0.150 Uiso 0.5 1 calc R U P E 1
H12B H -0.312270 0.476270 0.161867 0.150 Uiso 0.5 1 calc R U P E 1
H12C H -0.370798 0.585991 0.149484 0.150 Uiso 0.5 1 calc R U P E 1
C13 C -0.2600(15) 0.5123(13) 0.0315(9) 0.096(3) Uani 0.5 1 d . . P E 1
H13A H -0.363551 0.530671 0.015942 0.145 Uiso 0.5 1 calc R U P E 1
H13B H -0.282935 0.432532 0.036203 0.145 Uiso 0.5 1 calc R U P E 1
H13C H -0.191365 0.529653 -0.003855 0.145 Uiso 0.5 1 calc R U P E 1
C14 C 0.2017(6) 1.0668(4) 0.2422(2) 0.0958(12) Uani 1 1 d . . . . .
H14A H 0.140859 1.113175 0.216847 0.144 Uiso 1 1 calc R U . . .
H14B H 0.308501 1.114024 0.268855 0.144 Uiso 1 1 calc R U . . .
H14C H 0.139190 1.028999 0.275406 0.144 Uiso 1 1 calc R U . . .
C15 C 0.3082(14) 1.0576(9) 0.1317(6) 0.0958(12) Uani 0.5 1 d . . P F 1
H15A H 0.358126 1.014834 0.101866 0.144 Uiso 0.5 1 calc R U P F 1
H15B H 0.392298 1.123683 0.158269 0.144 Uiso 0.5 1 calc R U P F 1
H15C H 0.221985 1.080920 0.101466 0.144 Uiso 0.5 1 calc R U P F 1
C16 C 0.4338(4) 0.6341(2) 0.42244(14) 0.0450(7) Uani 1 1 d . . . . .
C17 C 0.3932(4) 0.6968(3) 0.47853(15) 0.0544(8) Uani 1 1 d . . . . .
C18 C 0.5199(5) 0.7886(3) 0.51756(17) 0.0647(9) Uani 1 1 d . . . . .
H18 H 0.497027 0.831895 0.555245 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6772(5) 0.8184(3) 0.50304(17) 0.0671(10) Uani 1 1 d . . . . .
C20 C 0.7115(4) 0.7520(3) 0.44810(16) 0.0577(8) Uani 1 1 d . . . . .
H20 H 0.818515 0.770901 0.438170 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5915(4) 0.6588(3) 0.40765(15) 0.0496(7) Uani 1 1 d . . . . .
C22 C 0.6349(4) 0.5845(3) 0.35034(18) 0.0662(10) Uani 1 1 d . . . . .
H22A H 0.609103 0.507264 0.360911 0.099 Uiso 1 1 calc R U . . .
H22B H 0.752216 0.611488 0.350380 0.099 Uiso 1 1 calc R U . . .
H22C H 0.570822 0.587688 0.303367 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2245(5) 0.6655(4) 0.49737(19) 0.0813(12) Uani 1 1 d . . . . .
H23A H 0.140004 0.659204 0.454509 0.122 Uiso 1 1 calc R U . . .
H23B H 0.218289 0.723270 0.533428 0.122 Uiso 1 1 calc R U . . .
H23C H 0.206467 0.593749 0.516281 0.122 Uiso 1 1 calc R U . . .
C24 C 0.8099(6) 0.9217(4) 0.5451(2) 0.0997(15) Uani 1 1 d . . . . .
H24A H 0.808196 0.986554 0.519817 0.150 Uiso 1 1 calc R U . . .
H24B H 0.917973 0.908022 0.549452 0.150 Uiso 1 1 calc R U . . .
H24C H 0.788139 0.936173 0.592707 0.150 Uiso 1 1 calc R U . . .
C25 C 0.0501(4) 0.3527(2) 0.22468(15) 0.0457(7) Uani 1 1 d . . . . .
C26 C 0.1197(4) 0.3346(3) 0.16487(16) 0.0511(7) Uani 1 1 d . . . . .
C27 C 0.0120(5) 0.2786(3) 0.10018(17) 0.0609(9) Uani 1 1 d . . . . .
H27 H 0.056273 0.266844 0.059375 0.073 Uiso 1 1 calc R U . . .
C28 C -0.1582(5) 0.2401(3) 0.09484(18) 0.0645(9) Uani 1 1 d . . . . .
C29 C -0.2203(4) 0.2602(3) 0.1553(2) 0.0704(10) Uani 1 1 d . . . . .
H29 H -0.335464 0.234894 0.151853 0.084 Uiso 1 1 calc R U . . .
C30 C -0.1206(4) 0.3163(3) 0.22145(18) 0.0599(9) Uani 1 1 d . . . . .
C31 C -0.1945(5) 0.3379(4) 0.2857(2) 0.1017(15) Uani 1 1 d . . . . .
H31A H -0.172315 0.287673 0.320491 0.152 Uiso 1 1 calc R U . . .
H31B H -0.313328 0.324387 0.270205 0.152 Uiso 1 1 calc R U . . .
H31C H -0.145274 0.415569 0.307798 0.152 Uiso 1 1 calc R U . . .
C32 C 0.3028(4) 0.3741(3) 0.1695(2) 0.0753(11) Uani 1 1 d . . . . .
H32A H 0.336687 0.455371 0.170566 0.113 Uiso 1 1 calc R U . . .
H32B H 0.330318 0.338717 0.127790 0.113 Uiso 1 1 calc R U . . .
H32C H 0.360116 0.353681 0.212996 0.113 Uiso 1 1 calc R U . . .
C33 C -0.2701(6) 0.1801(4) 0.0233(2) 0.0977(15) Uani 1 1 d . . . . .
H33A H -0.302880 0.235224 -0.005137 0.147 Uiso 1 1 calc R U . . .
H33B H -0.368122 0.127390 0.032363 0.147 Uiso 1 1 calc R U . . .
H33C H -0.210592 0.139389 -0.002699 0.147 Uiso 1 1 calc R U . . .
C34 C 0.4306(3) 0.8161(2) 0.28952(15) 0.0417(6) Uani 1 1 d . . . . .
C35 C 0.4818(4) 0.9065(3) 0.34489(17) 0.0558(8) Uani 1 1 d . . . . .
H35 H 0.409452 0.918930 0.374493 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6429(5) 0.9783(3) 0.3555(2) 0.0768(11) Uani 1 1 d . . . . .
H36 H 0.678586 1.039820 0.392397 0.092 Uiso 1 1 calc R U . . .
C37 C 0.7488(5) 0.9600(4) 0.3129(2) 0.0868(13) Uani 1 1 d . . . . .
H37 H 0.856135 1.009460 0.320718 0.104 Uiso 1 1 calc R U . . .
C38 C 0.7008(4) 0.8700(4) 0.2585(2) 0.0785(11) Uani 1 1 d . . . . .
H38 H 0.775128 0.857125 0.230047 0.094 Uiso 1 1 calc R U . . .
C39 C 0.5411(4) 0.7993(3) 0.24674(18) 0.0591(9) Uani 1 1 d . . . . .
H39 H 0.506454 0.738813 0.209225 0.071 Uiso 1 1 calc R U . . .
C41 C -0.328(2) 0.5351(12) 0.1295(7) 0.096(3) Uani 0.5 1 d . . P E 2
H41A H -0.320527 0.572135 0.177221 0.145 Uiso 0.5 1 calc R U P E 2
H41B H -0.345755 0.454679 0.130763 0.145 Uiso 0.5 1 calc R U P E 2
H41C H -0.418995 0.548109 0.096135 0.145 Uiso 0.5 1 calc R U P E 2
C40 C -0.1771(15) 0.5229(13) 0.0308(9) 0.096(3) Uani 0.5 1 d . . P E 2
H40A H -0.255692 0.545148 -0.004604 0.145 Uiso 0.5 1 calc R U P E 2
H40B H -0.212964 0.441923 0.030826 0.145 Uiso 0.5 1 calc R U P E 2
H40C H -0.068487 0.543885 0.018686 0.145 Uiso 0.5 1 calc R U P E 2
C42 C 0.3564(14) 1.0199(9) 0.1460(6) 0.0958(12) Uani 0.5 1 d . . P F 2
H42A H 0.398446 0.958140 0.130854 0.144 Uiso 0.5 1 calc R U P F 2
H42B H 0.446614 1.079660 0.175594 0.144 Uiso 0.5 1 calc R U P F 2
H42C H 0.308362 1.048757 0.103841 0.144 Uiso 0.5 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9411(14) . ?
P1 N1 1.691(3) . ?
P1 N2 1.621(3) . ?
P1 C34 1.803(3) . ?
N1 H1 0.8600 . ?
N1 C4 1.433(3) . ?
N2 C1 1.311(4) . ?
N3 C1 1.377(3) . ?
N3 C2 1.388(4) . ?
N3 C16 1.435(4) . ?
N4 C1 1.362(4) . ?
N4 C3 1.391(4) . ?
N4 C25 1.436(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.320(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C9 1.408(4) . ?
C5 C6 1.393(4) . ?
C5 C11 1.512(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(4) . ?
C9 C10 1.498(5) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 C14 1.507(5) . ?
C10 C15 1.611(12) . ?
C10 C42 1.467(12) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 C12 1.515(13) . ?
C11 C13 1.529(17) . ?
C11 C41 1.491(18) . ?
C11 C40 1.504(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.401(4) . ?
C16 C21 1.372(4) . ?
C17 C18 1.384(5) . ?
C17 C23 1.492(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(5) . ?
C19 C20 1.383(4) . ?
C19 C24 1.508(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 C22 1.512(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.389(4) . ?
C25 C30 1.383(5) . ?
C26 C27 1.389(4) . ?
C26 C32 1.480(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C28 C29 1.367(5) . ?
C28 C33 1.508(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 C31 1.494(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.382(4) . ?
C34 C39 1.381(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.352(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(5) . ?
C39 H39 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N1 P1 S1 113.10(9) . . ?
N1 P1 C34 103.75(13) . . ?
N2 P1 S1 119.59(10) . . ?
N2 P1 N1 98.34(11) . . ?
N2 P1 C34 108.09(12) . . ?
C34 P1 S1 112.11(10) . . ?
P1 N1 H1 115.6 . . ?
C4 N1 P1 128.75(18) . . ?
C4 N1 H1 115.6 . . ?
C1 N2 P1 133.4(2) . . ?
C1 N3 C2 109.8(2) . . ?
C1 N3 C16 126.5(2) . . ?
C2 N3 C16 122.1(2) . . ?
C1 N4 C3 110.1(2) . . ?
C1 N4 C25 125.1(2) . . ?
C3 N4 C25 124.7(3) . . ?
N2 C1 N3 132.3(3) . . ?
N2 C1 N4 122.9(2) . . ?
N4 C1 N3 104.6(2) . . ?
N3 C2 H2 126.1 . . ?
C3 C2 N3 107.7(3) . . ?
C3 C2 H2 126.1 . . ?
N4 C3 H3 126.1 . . ?
C2 C3 N4 107.8(3) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N1 118.7(3) . . ?
C5 C4 C9 120.0(2) . . ?
C9 C4 N1 121.1(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C11 121.7(2) . . ?
C6 C5 C11 119.3(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C10 121.9(3) . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 H10 111.8 . . ?
C9 C10 H10A 103.2 . . ?
C9 C10 C14 112.6(3) . . ?
C9 C10 C15 106.5(4) . . ?
C14 C10 H10 111.8 . . ?
C14 C10 H10A 103.2 . . ?
C14 C10 C15 101.6(4) . . ?
C15 C10 H10 111.8 . . ?
C42 C10 C9 115.7(5) . . ?
C42 C10 H10A 103.2 . . ?
C42 C10 C14 116.5(5) . . ?
C5 C11 H11 108.3 . . ?
C5 C11 H11A 107.5 . . ?
C5 C11 C12 106.7(5) . . ?
C5 C11 C13 114.8(6) . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C13 110.3(7) . . ?
C13 C11 H11 108.3 . . ?
C41 C11 C5 114.3(6) . . ?
C41 C11 H11A 107.5 . . ?
C41 C11 C40 109.7(6) . . ?
C40 C11 C5 110.1(6) . . ?
C40 C11 H11A 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 119.1(3) . . ?
C21 C16 N3 118.1(2) . . ?
C21 C16 C17 122.6(3) . . ?
C16 C17 C23 122.4(3) . . ?
C18 C17 C16 116.5(3) . . ?
C18 C17 C23 121.0(3) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 C24 121.1(3) . . ?
C20 C19 C24 120.6(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 117.9(3) . . ?
C16 C21 C22 121.4(3) . . ?
C20 C21 C22 120.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 119.7(3) . . ?
C30 C25 N4 118.2(3) . . ?
C30 C25 C26 122.1(3) . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C32 121.3(3) . . ?
C27 C26 C32 120.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C33 119.8(4) . . ?
C29 C28 C27 117.9(3) . . ?
C29 C28 C33 122.2(4) . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.5(3) . . ?
C30 C29 H29 118.3 . . ?
C25 C30 C29 116.8(3) . . ?
C25 C30 C31 121.7(3) . . ?
C29 C30 C31 121.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P1 121.5(2) . . ?
C39 C34 P1 119.1(2) . . ?
C39 C34 C35 119.3(3) . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.9(3) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.3(3) . . ?
C38 C39 H39 119.4 . . ?
C11 C41 H41A 109.5 . . ?
C11 C41 H41B 109.5 . . ?
C11 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C40 H40A 109.5 . . ?
C11 C40 H40B 109.5 . . ?
C11 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
P1 N1 C4 C5 -108.9(3) . . . . ?
P1 N1 C4 C9 75.1(4) . . . . ?
P1 N2 C1 N3 -38.7(5) . . . . ?
P1 N2 C1 N4 146.1(2) . . . . ?
P1 C34 C35 C36 -175.8(3) . . . . ?
P1 C34 C39 C38 176.8(3) . . . . ?
S1 P1 N1 C4 10.8(3) . . . . ?
S1 P1 N2 C1 -39.5(3) . . . . ?
S1 P1 C34 C35 2.8(3) . . . . ?
S1 P1 C34 C39 -173.4(2) . . . . ?
N1 P1 N2 C1 -162.1(3) . . . . ?
N1 P1 C34 C35 125.2(3) . . . . ?
N1 P1 C34 C39 -51.1(3) . . . . ?
N1 C4 C5 C6 -175.2(3) . . . . ?
N1 C4 C5 C11 7.7(4) . . . . ?
N1 C4 C9 C8 175.4(3) . . . . ?
N1 C4 C9 C10 -4.7(5) . . . . ?
N2 P1 N1 C4 138.1(3) . . . . ?
N2 P1 C34 C35 -131.1(2) . . . . ?
N2 P1 C34 C39 52.6(3) . . . . ?
N3 C2 C3 N4 -0.3(4) . . . . ?
N3 C16 C17 C18 176.7(3) . . . . ?
N3 C16 C17 C23 -1.5(4) . . . . ?
N3 C16 C21 C20 -177.4(3) . . . . ?
N3 C16 C21 C22 0.8(4) . . . . ?
N4 C25 C26 C27 178.0(3) . . . . ?
N4 C25 C26 C32 -2.3(4) . . . . ?
N4 C25 C30 C29 -177.5(3) . . . . ?
N4 C25 C30 C31 3.5(5) . . . . ?
C1 N3 C2 C3 -0.3(4) . . . . ?
C1 N3 C16 C17 112.1(3) . . . . ?
C1 N3 C16 C21 -72.9(4) . . . . ?
C1 N4 C3 C2 0.8(4) . . . . ?
C1 N4 C25 C26 78.5(4) . . . . ?
C1 N4 C25 C30 -103.9(4) . . . . ?
C2 N3 C1 N2 -175.1(3) . . . . ?
C2 N3 C1 N4 0.7(3) . . . . ?
C2 N3 C16 C17 -84.1(4) . . . . ?
C2 N3 C16 C21 90.9(4) . . . . ?
C3 N4 C1 N2 175.4(3) . . . . ?
C3 N4 C1 N3 -0.9(3) . . . . ?
C3 N4 C25 C26 -105.7(4) . . . . ?
C3 N4 C25 C30 72.0(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C5 C11 C12 96.6(7) . . . . ?
C4 C5 C11 C13 -140.9(5) . . . . ?
C4 C5 C11 C41 122.8(6) . . . . ?
C4 C5 C11 C40 -113.2(6) . . . . ?
C4 C9 C10 C14 -124.1(4) . . . . ?
C4 C9 C10 C15 125.4(5) . . . . ?
C4 C9 C10 C42 98.4(6) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
C5 C4 C9 C10 179.4(3) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C5 C11 C12 -80.5(7) . . . . ?
C6 C5 C11 C13 42.0(6) . . . . ?
C6 C5 C11 C41 -54.3(7) . . . . ?
C6 C5 C11 C40 69.7(6) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
C8 C9 C10 C14 55.8(5) . . . . ?
C8 C9 C10 C15 -54.7(5) . . . . ?
C8 C9 C10 C42 -81.7(6) . . . . ?
C9 C4 C5 C6 0.8(5) . . . . ?
C9 C4 C5 C11 -176.3(3) . . . . ?
C11 C5 C6 C7 176.7(4) . . . . ?
C16 N3 C1 N2 -9.7(5) . . . . ?
C16 N3 C1 N4 166.2(3) . . . . ?
C16 N3 C2 C3 -166.5(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C16 C21 C20 -2.7(5) . . . . ?
C17 C16 C21 C22 175.5(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C17 C18 C19 C24 177.7(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C16 1.2(5) . . . . ?
C19 C20 C21 C22 -177.0(3) . . . . ?
C21 C16 C17 C18 2.0(4) . . . . ?
C21 C16 C17 C23 -176.2(3) . . . . ?
C23 C17 C18 C19 178.4(4) . . . . ?
C24 C19 C20 C21 -178.4(3) . . . . ?
C25 N4 C1 N2 -8.2(4) . . . . ?
C25 N4 C1 N3 175.5(3) . . . . ?
C25 N4 C3 C2 -175.6(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C25 C30 C29 0.0(5) . . . . ?
C26 C25 C30 C31 -179.0(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C26 C27 C28 C33 179.8(3) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C28 C29 C30 C31 179.0(4) . . . . ?
C30 C25 C26 C27 0.5(5) . . . . ?
C30 C25 C26 C32 -179.9(3) . . . . ?
C32 C26 C27 C28 179.3(3) . . . . ?
C33 C28 C29 C30 -179.2(4) . . . . ?
C34 P1 N1 C4 -110.9(3) . . . . ?
C34 P1 N2 C1 90.4(3) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C34 C39 C38 0.5(5) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C37 C38 C39 C34 -1.3(6) . . . . ?
C39 C34 C35 C36 0.4(5) . . . . ?

_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_6a
_database_code_depnum_ccdc_archive 'CCDC 2221982'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Al N4 P S'
_chemical_formula_sum            'C41 H52 Al N4 P S'
_chemical_formula_weight         690.87
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8759(6)
_cell_length_b                   11.9000(5)
_cell_length_c                   27.3412(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.2650(10)
_cell_angle_gamma                90
_cell_volume                     4502.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75644
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.169
_cell_measurement_theta_min      2.018
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39617
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.169
_diffrn_reflns_theta_max         25.169
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4626
_reflns_number_total             7971
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.014
_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)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10), C17(H17), C18(H18), C19(H19), C29(H29),
 C31(H31), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24694(6) 0.46717(7) 0.03282(3) 0.0514(3) Uani 1 1 d . . . . .
P1 P 0.28645(6) 0.54037(6) 0.09432(3) 0.0386(2) Uani 1 1 d . . . . .
Al1 Al 0.20849(8) 0.58898(9) 0.17941(4) 0.0573(3) Uani 1 1 d . . . . .
N1 N 0.27173(17) 0.47581(18) 0.14632(8) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.21855(17) 0.64980(19) 0.11086(9) 0.0412(6) Uani 1 1 d . . . . .
N3 N 0.08645(18) 0.7711(2) 0.08897(10) 0.0529(7) Uani 1 1 d . . . . .
N4 N 0.20336(19) 0.7798(2) 0.04073(10) 0.0524(7) Uani 1 1 d . . . . .
C1 C 0.1746(2) 0.7271(2) 0.08167(11) 0.0430(8) Uani 1 1 d . . . . .
C2 C 0.0609(3) 0.8515(3) 0.05357(14) 0.0725(12) Uani 1 1 d . . . . .
H2 H 0.004392 0.893823 0.051021 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1323(3) 0.8566(3) 0.02415(15) 0.0726(11) Uani 1 1 d . . . . .
H3 H 0.134705 0.903318 -0.002991 0.087 Uiso 1 1 calc R U . . .
C4 C 0.0991(3) 0.5288(4) 0.21150(15) 0.0900(14) Uani 1 1 d . . . . .
H4A H 0.049783 0.505523 0.187133 0.135 Uiso 1 1 calc R U . . .
H4B H 0.073782 0.585796 0.231849 0.135 Uiso 1 1 calc R U . . .
H4C H 0.119803 0.465527 0.231353 0.135 Uiso 1 1 calc R U . . .
C5 C 0.2809(3) 0.6914(4) 0.22533(14) 0.0858(13) Uani 1 1 d . . . . .
H5A H 0.334584 0.652017 0.241554 0.129 Uiso 1 1 calc R U . . .
H5B H 0.239152 0.718077 0.249272 0.129 Uiso 1 1 calc R U . . .
H5C H 0.304365 0.754077 0.207543 0.129 Uiso 1 1 calc R U . . .
C6 C 0.0191(2) 0.7330(3) 0.12333(12) 0.0490(8) Uani 1 1 d . . . . .
C7 C 0.0109(3) 0.7956(3) 0.16569(14) 0.0627(10) Uani 1 1 d . . . . .
C8 C -0.0621(3) 0.7613(4) 0.19514(14) 0.0800(13) Uani 1 1 d . . . . .
H8 H -0.070136 0.800498 0.223982 0.096 Uiso 1 1 calc R U . . .
C9 C -0.1221(3) 0.6727(4) 0.18328(15) 0.0758(12) Uani 1 1 d . . . . .
C10 C -0.1103(3) 0.6155(3) 0.14120(14) 0.0691(11) Uani 1 1 d . . . . .
H10 H -0.150718 0.554763 0.133241 0.083 Uiso 1 1 calc R U . . .
C11 C -0.0401(2) 0.6441(3) 0.10940(12) 0.0554(9) Uani 1 1 d . . . . .
C12 C -0.0295(3) 0.5776(4) 0.06288(13) 0.0804(12) Uani 1 1 d . . . . .
H12A H 0.001010 0.623579 0.039658 0.121 Uiso 1 1 calc R U . . .
H12B H -0.092199 0.554942 0.049172 0.121 Uiso 1 1 calc R U . . .
H12C H 0.009363 0.512240 0.070328 0.121 Uiso 1 1 calc R U . . .
C13 C -0.1985(3) 0.6398(5) 0.21752(17) 0.129(2) Uani 1 1 d . . . . .
H13A H -0.206388 0.699372 0.240553 0.194 Uiso 1 1 calc R U . . .
H13B H -0.178729 0.572555 0.234888 0.194 Uiso 1 1 calc R U . . .
H13C H -0.258705 0.626636 0.198775 0.194 Uiso 1 1 calc R U . . .
C14 C 0.0757(3) 0.8936(4) 0.17866(17) 0.1007(15) Uani 1 1 d . . . . .
H14A H 0.141946 0.869597 0.180141 0.151 Uiso 1 1 calc R U . . .
H14B H 0.061323 0.923015 0.209993 0.151 Uiso 1 1 calc R U . . .
H14C H 0.065471 0.951035 0.154163 0.151 Uiso 1 1 calc R U . . .
C15 C 0.2971(2) 0.3607(2) 0.15650(10) 0.0438(8) Uani 1 1 d . . . . .
C16 C 0.2341(2) 0.2723(3) 0.14062(11) 0.0513(8) Uani 1 1 d . . . . .
C17 C 0.2621(3) 0.1625(3) 0.15155(13) 0.0647(10) Uani 1 1 d . . . . .
H17 H 0.221937 0.103878 0.140374 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3455(3) 0.1382(3) 0.17781(14) 0.0719(11) Uani 1 1 d . . . . .
H18 H 0.362701 0.063818 0.184254 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4044(3) 0.2235(3) 0.19488(13) 0.0648(10) Uani 1 1 d . . . . .
H19 H 0.460967 0.206083 0.213731 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3827(2) 0.3351(3) 0.18504(11) 0.0498(8) Uani 1 1 d . . . . .
C21 C 0.4478(3) 0.4255(3) 0.20754(12) 0.0606(10) Uani 1 1 d . . . . .
H21 H 0.423056 0.498054 0.195137 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4439(4) 0.4260(4) 0.26315(14) 0.1031(16) Uani 1 1 d . . . . .
H22A H 0.377873 0.430611 0.271188 0.155 Uiso 1 1 calc R U . . .
H22B H 0.479089 0.489666 0.276698 0.155 Uiso 1 1 calc R U . . .
H22C H 0.472425 0.358157 0.276557 0.155 Uiso 1 1 calc R U . . .
C23 C 0.5515(3) 0.4139(4) 0.19320(18) 0.1020(16) Uani 1 1 d . . . . .
H23A H 0.576687 0.341940 0.203672 0.153 Uiso 1 1 calc R U . . .
H23B H 0.590591 0.472275 0.208677 0.153 Uiso 1 1 calc R U . . .
H23C H 0.552596 0.420071 0.158237 0.153 Uiso 1 1 calc R U . . .
C24 C 0.1352(3) 0.2916(3) 0.11402(14) 0.0678(10) Uani 1 1 d . . . . .
H24 H 0.129020 0.371751 0.106221 0.081 Uiso 1 1 calc R U . . .
C25 C 0.1202(4) 0.2260(4) 0.06666(17) 0.1134(18) Uani 1 1 d . . . . .
H25A H 0.168727 0.246902 0.045108 0.170 Uiso 1 1 calc R U . . .
H25B H 0.057363 0.242393 0.051253 0.170 Uiso 1 1 calc R U . . .
H25C H 0.125022 0.147000 0.073586 0.170 Uiso 1 1 calc R U . . .
C26 C 0.0556(3) 0.2601(4) 0.14818(18) 0.1043(16) Uani 1 1 d . . . . .
H26A H 0.057915 0.180861 0.154632 0.156 Uiso 1 1 calc R U . . .
H26B H -0.006515 0.279458 0.132637 0.156 Uiso 1 1 calc R U . . .
H26C H 0.065902 0.300603 0.178494 0.156 Uiso 1 1 calc R U . . .
C27 C 0.2957(2) 0.7791(2) 0.02033(11) 0.0458(8) Uani 1 1 d . . . . .
C28 C 0.3043(2) 0.7297(3) -0.02539(12) 0.0511(8) Uani 1 1 d . . . . .
C29 C 0.3935(3) 0.7374(3) -0.04497(13) 0.0599(10) Uani 1 1 d . . . . .
H29 H 0.401228 0.703984 -0.075181 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4706(3) 0.7920(3) -0.02172(14) 0.0603(10) Uani 1 1 d . . . . .
C31 C 0.4569(3) 0.8448(3) 0.02249(13) 0.0600(9) Uani 1 1 d . . . . .
H31 H 0.507881 0.884641 0.038217 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3696(2) 0.8401(3) 0.04394(12) 0.0494(8) Uani 1 1 d . . . . .
C33 C 0.3568(3) 0.9041(3) 0.09092(13) 0.0748(11) Uani 1 1 d . . . . .
H33A H 0.312665 0.965248 0.084256 0.112 Uiso 1 1 calc R U . . .
H33B H 0.418194 0.933101 0.103709 0.112 Uiso 1 1 calc R U . . .
H33C H 0.331609 0.854579 0.114560 0.112 Uiso 1 1 calc R U . . .
C34 C 0.2206(3) 0.6749(3) -0.05400(13) 0.0777(12) Uani 1 1 d . . . . .
H34A H 0.176944 0.644698 -0.031754 0.117 Uiso 1 1 calc R U . . .
H34B H 0.243904 0.615381 -0.073682 0.117 Uiso 1 1 calc R U . . .
H34C H 0.187499 0.729610 -0.074866 0.117 Uiso 1 1 calc R U . . .
C35 C 0.5671(3) 0.7971(4) -0.04380(17) 0.0956(14) Uani 1 1 d . . . . .
H35A H 0.600586 0.864226 -0.032967 0.143 Uiso 1 1 calc R U . . .
H35B H 0.557017 0.797718 -0.078922 0.143 Uiso 1 1 calc R U . . .
H35C H 0.604906 0.732596 -0.033562 0.143 Uiso 1 1 calc R U . . .
C36 C 0.4117(2) 0.5856(2) 0.09515(10) 0.0394(7) Uani 1 1 d . . . . .
C37 C 0.4506(2) 0.6589(3) 0.13103(12) 0.0513(8) Uani 1 1 d . . . . .
H37 H 0.410690 0.689242 0.153507 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5467(3) 0.6874(3) 0.13389(13) 0.0617(10) Uani 1 1 d . . . . .
H38 H 0.571251 0.736935 0.158014 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6067(3) 0.6427(3) 0.10100(13) 0.0635(10) Uani 1 1 d . . . . .
H39 H 0.671615 0.662676 0.102703 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5711(2) 0.5694(3) 0.06606(12) 0.0585(9) Uani 1 1 d . . . . .
H40 H 0.611959 0.537968 0.044302 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4738(2) 0.5414(3) 0.06293(11) 0.0487(8) Uani 1 1 d . . . . .
H41 H 0.449878 0.491965 0.038637 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9364(11) . ?
P1 Al1 2.7002(12) . ?
P1 N1 1.642(2) . ?
P1 N2 1.689(2) . ?
P1 C36 1.818(3) . ?
Al1 N1 1.876(2) . ?
Al1 N2 2.024(3) . ?
Al1 C4 1.945(4) . ?
Al1 C5 1.971(4) . ?
N1 C15 1.437(3) . ?
N2 C1 1.335(4) . ?
N3 C1 1.358(4) . ?
N3 C2 1.389(4) . ?
N3 C6 1.446(4) . ?
N4 C1 1.368(4) . ?
N4 C3 1.394(4) . ?
N4 C27 1.435(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.323(5) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(5) . ?
C6 C11 1.376(4) . ?
C7 C8 1.401(5) . ?
C7 C14 1.500(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(6) . ?
C9 C10 1.357(5) . ?
C9 C13 1.517(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 C12 1.514(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.415(4) . ?
C15 C20 1.406(4) . ?
C16 C17 1.390(4) . ?
C16 C24 1.521(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.347(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 C21 1.506(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.525(5) . ?
C21 C23 1.526(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.513(5) . ?
C24 C26 1.545(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.395(4) . ?
C27 C32 1.377(4) . ?
C28 C29 1.388(4) . ?
C28 C34 1.500(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(5) . ?
C30 C31 1.388(5) . ?
C30 C35 1.510(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C32 C33 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.392(4) . ?
C36 C41 1.381(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.359(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 P1 Al1 137.63(5) . . ?
N1 P1 S1 119.73(9) . . ?
N1 P1 Al1 43.17(8) . . ?
N1 P1 N2 91.21(12) . . ?
N1 P1 C36 107.95(13) . . ?
N2 P1 S1 116.86(10) . . ?
N2 P1 Al1 48.45(9) . . ?
N2 P1 C36 108.68(13) . . ?
C36 P1 S1 110.65(10) . . ?
C36 P1 Al1 111.70(10) . . ?
N1 Al1 P1 36.78(7) . . ?
N1 Al1 N2 75.12(10) . . ?
N1 Al1 C4 111.22(16) . . ?
N1 Al1 C5 121.09(15) . . ?
N2 Al1 P1 38.65(7) . . ?
C4 Al1 P1 133.30(15) . . ?
C4 Al1 N2 131.24(15) . . ?
C4 Al1 C5 108.56(19) . . ?
C5 Al1 P1 117.60(13) . . ?
C5 Al1 N2 107.57(15) . . ?
P1 N1 Al1 100.04(12) . . ?
C15 N1 P1 124.72(19) . . ?
C15 N1 Al1 135.05(19) . . ?
P1 N2 Al1 92.89(11) . . ?
C1 N2 P1 127.6(2) . . ?
C1 N2 Al1 137.7(2) . . ?
C1 N3 C2 110.4(3) . . ?
C1 N3 C6 127.4(3) . . ?
C2 N3 C6 121.7(3) . . ?
C1 N4 C3 108.9(3) . . ?
C1 N4 C27 129.7(3) . . ?
C3 N4 C27 120.5(3) . . ?
N2 C1 N3 123.6(3) . . ?
N2 C1 N4 131.1(3) . . ?
N3 C1 N4 105.3(3) . . ?
N3 C2 H2 126.5 . . ?
C3 C2 N3 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
N4 C3 H3 125.8 . . ?
C2 C3 N4 108.4(3) . . ?
C2 C3 H3 125.8 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N3 118.1(3) . . ?
C11 C6 N3 117.5(3) . . ?
C11 C6 C7 124.0(3) . . ?
C6 C7 C8 115.5(4) . . ?
C6 C7 C14 122.0(3) . . ?
C8 C7 C14 122.5(4) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(4) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C13 119.6(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C13 121.8(4) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(4) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 C10 116.4(3) . . ?
C6 C11 C12 122.8(3) . . ?
C10 C11 C12 120.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 120.8(3) . . ?
C20 C15 N1 119.9(3) . . ?
C20 C15 C16 119.2(3) . . ?
C15 C16 C24 123.3(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C24 118.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C21 121.9(3) . . ?
C19 C20 C15 118.6(3) . . ?
C19 C20 C21 119.4(3) . . ?
C20 C21 H21 107.7 . . ?
C20 C21 C22 110.2(3) . . ?
C20 C21 C23 112.2(3) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 111.1(3) . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 108.2 . . ?
C16 C24 C26 109.5(3) . . ?
C25 C24 C16 113.2(4) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 109.5(3) . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 119.3(3) . . ?
C32 C27 N4 118.0(3) . . ?
C32 C27 C28 122.1(3) . . ?
C27 C28 C34 122.4(3) . . ?
C29 C28 C27 117.2(3) . . ?
C29 C28 C34 120.4(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(3) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 117.8(3) . . ?
C29 C30 C35 121.3(4) . . ?
C31 C30 C35 120.9(4) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C31 117.8(3) . . ?
C27 C32 C33 122.2(3) . . ?
C31 C32 C33 119.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P1 121.0(2) . . ?
C41 C36 P1 121.4(2) . . ?
C41 C36 C37 117.4(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 121.3(3) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 P1 N1 Al1 -129.40(9) . . . . ?
S1 P1 N1 C15 46.2(3) . . . . ?
S1 P1 N2 Al1 131.13(8) . . . . ?
S1 P1 N2 C1 -35.9(3) . . . . ?
S1 P1 C36 C37 167.3(2) . . . . ?
S1 P1 C36 C41 -18.2(3) . . . . ?
P1 Al1 N1 C15 -174.9(4) . . . . ?
P1 N1 C15 C16 -82.2(3) . . . . ?
P1 N1 C15 C20 101.6(3) . . . . ?
P1 N2 C1 N3 142.7(3) . . . . ?
P1 N2 C1 N4 -38.3(5) . . . . ?
P1 C36 C37 C38 175.5(3) . . . . ?
P1 C36 C41 C40 -174.9(2) . . . . ?
Al1 P1 N1 C15 175.6(3) . . . . ?
Al1 P1 N2 C1 -167.1(3) . . . . ?
Al1 P1 C36 C37 -14.0(3) . . . . ?
Al1 P1 C36 C41 160.4(2) . . . . ?
Al1 N1 C15 C16 91.7(3) . . . . ?
Al1 N1 C15 C20 -84.5(4) . . . . ?
Al1 N2 C1 N3 -17.9(5) . . . . ?
Al1 N2 C1 N4 161.2(3) . . . . ?
N1 P1 N2 Al1 6.60(12) . . . . ?
N1 P1 N2 C1 -160.5(3) . . . . ?
N1 P1 C36 C37 -59.9(3) . . . . ?
N1 P1 C36 C41 114.5(2) . . . . ?
N1 C15 C16 C17 -179.9(3) . . . . ?
N1 C15 C16 C24 -2.5(5) . . . . ?
N1 C15 C20 C19 179.0(3) . . . . ?
N1 C15 C20 C21 2.7(4) . . . . ?
N2 P1 N1 Al1 -7.22(13) . . . . ?
N2 P1 N1 C15 168.4(2) . . . . ?
N2 P1 C36 C37 37.7(3) . . . . ?
N2 P1 C36 C41 -147.8(2) . . . . ?
N2 Al1 N1 P1 6.23(11) . . . . ?
N2 Al1 N1 C15 -168.7(3) . . . . ?
N3 C2 C3 N4 -0.2(5) . . . . ?
N3 C6 C7 C8 173.9(3) . . . . ?
N3 C6 C7 C14 -5.7(5) . . . . ?
N3 C6 C11 C10 -174.4(3) . . . . ?
N3 C6 C11 C12 7.1(5) . . . . ?
N4 C27 C28 C29 176.0(3) . . . . ?
N4 C27 C28 C34 -1.1(4) . . . . ?
N4 C27 C32 C31 -176.1(3) . . . . ?
N4 C27 C32 C33 1.8(4) . . . . ?
C1 N3 C2 C3 0.7(4) . . . . ?
C1 N3 C6 C7 104.3(4) . . . . ?
C1 N3 C6 C11 -82.5(4) . . . . ?
C1 N4 C3 C2 -0.4(4) . . . . ?
C1 N4 C27 C28 114.4(4) . . . . ?
C1 N4 C27 C32 -73.8(4) . . . . ?
C2 N3 C1 N2 178.3(3) . . . . ?
C2 N3 C1 N4 -0.9(4) . . . . ?
C2 N3 C6 C7 -84.8(4) . . . . ?
C2 N3 C6 C11 88.4(4) . . . . ?
C3 N4 C1 N2 -178.3(3) . . . . ?
C3 N4 C1 N3 0.8(4) . . . . ?
C3 N4 C27 C28 -77.8(4) . . . . ?
C3 N4 C27 C32 94.0(4) . . . . ?
C4 Al1 N1 P1 135.18(16) . . . . ?
C4 Al1 N1 C15 -39.7(3) . . . . ?
C5 Al1 N1 P1 -95.57(19) . . . . ?
C5 Al1 N1 C15 89.5(3) . . . . ?
C6 N3 C1 N2 -10.0(5) . . . . ?
C6 N3 C1 N4 170.8(3) . . . . ?
C6 N3 C2 C3 -171.6(3) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C6 C11 C10 -1.6(5) . . . . ?
C7 C6 C11 C12 179.9(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C7 C8 C9 C13 179.1(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C6 1.3(5) . . . . ?
C9 C10 C11 C12 179.9(4) . . . . ?
C11 C6 C7 C8 1.1(5) . . . . ?
C11 C6 C7 C14 -178.5(3) . . . . ?
C13 C9 C10 C11 -179.6(4) . . . . ?
C14 C7 C8 C9 179.3(4) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C15 C16 C24 C25 128.0(4) . . . . ?
C15 C16 C24 C26 -109.6(4) . . . . ?
C15 C20 C21 C22 110.5(4) . . . . ?
C15 C20 C21 C23 -125.1(3) . . . . ?
C16 C15 C20 C19 2.7(4) . . . . ?
C16 C15 C20 C21 -173.5(3) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C16 C24 C25 -54.7(4) . . . . ?
C17 C16 C24 C26 67.8(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C18 C19 C20 C21 176.3(3) . . . . ?
C19 C20 C21 C22 -65.7(4) . . . . ?
C19 C20 C21 C23 58.7(4) . . . . ?
C20 C15 C16 C17 -3.6(5) . . . . ?
C20 C15 C16 C24 173.7(3) . . . . ?
C24 C16 C17 C18 -175.5(3) . . . . ?
C27 N4 C1 N2 -9.4(5) . . . . ?
C27 N4 C1 N3 169.7(3) . . . . ?
C27 N4 C3 C2 -170.5(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C28 C27 C32 C31 -4.5(5) . . . . ?
C28 C27 C32 C33 173.3(3) . . . . ?
C28 C29 C30 C31 -2.2(5) . . . . ?
C28 C29 C30 C35 179.0(3) . . . . ?
C29 C30 C31 C32 2.3(5) . . . . ?
C30 C31 C32 C27 1.0(5) . . . . ?
C30 C31 C32 C33 -176.9(3) . . . . ?
C32 C27 C28 C29 4.5(5) . . . . ?
C32 C27 C28 C34 -172.6(3) . . . . ?
C34 C28 C29 C30 176.2(3) . . . . ?
C35 C30 C31 C32 -179.0(3) . . . . ?
C36 P1 N1 Al1 102.87(14) . . . . ?
C36 P1 N1 C15 -81.5(3) . . . . ?
C36 P1 N2 Al1 -102.82(12) . . . . ?
C36 P1 N2 C1 90.1(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C36 C41 C40 -0.2(4) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C36 -0.9(5) . . . . ?
C41 C36 C37 C38 0.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 940Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[Tetrahydrofuran] per Unit Cell 
which account for 0 electrons 
per unit cell.
;
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 -0.234 0.054 0.124 235.2 43.8 '1 Tetrahydrofuran'
2 0.234 -0.054 0.876 235.2 44.0 '1 Tetrahydrofuran'
3 -0.234 0.446 0.624 235.2 43.8 '1 Tetrahydrofuran'
4 0.234 0.554 0.376 235.2 43.9 '1 Tetrahydrofuran'

_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_6b
_database_code_depnum_ccdc_archive 'CCDC 2221983'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 Al N5 P Se'
_chemical_formula_sum            'C40 H52 Al N5 P Se'
_chemical_formula_weight         739.77
_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'
Al Al 0.0645 0.0514 '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'
Se Se -0.0929 2.2259 '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                   10.1884(10)
_cell_length_b                   17.2889(19)
_cell_length_c                   22.976(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.623(3)
_cell_angle_gamma                90
_cell_volume                     4045.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.036
_cell_measurement_theta_min      2.129
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53392
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                5700
_reflns_number_total             7114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.9913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C17(H17), C19(H19), C26(H26),
 C28(H28), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.81416(2) 0.18830(2) 0.27446(2) 0.04944(10) Uani 1 1 d . . . . .
P2 P 0.63194(5) 0.24353(3) 0.27268(2) 0.03420(14) Uani 1 1 d . . . . .
Al1 Al 0.49227(7) 0.33030(4) 0.34593(3) 0.04321(18) Uani 1 1 d . . . . .
N1 N 0.52737(17) 0.22699(10) 0.32444(8) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.63282(17) 0.33970(10) 0.28819(8) 0.0362(4) Uani 1 1 d . . . . .
N3 N 0.7764(2) 0.44598(11) 0.30864(9) 0.0472(5) Uani 1 1 d . . . . .
N4 N 0.7784(2) 0.40421(11) 0.22011(8) 0.0473(5) Uani 1 1 d . . . . .
N5 N 0.5495(2) 0.23011(14) 0.20150(10) 0.0595(6) Uani 1 1 d . . . . .
C1 C 0.7230(2) 0.39156(13) 0.27255(10) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.8631(3) 0.49183(16) 0.27876(13) 0.0657(8) Uani 1 1 d . . . . .
H2 H 0.911312 0.533164 0.293981 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8648(3) 0.46626(16) 0.22494(13) 0.0639(8) Uani 1 1 d . . . . .
H3 H 0.914995 0.486187 0.195264 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5157(3) 0.34942(17) 0.42900(12) 0.0640(8) Uani 1 1 d . . . . .
H4A H 0.458335 0.316222 0.450062 0.096 Uiso 1 1 calc R U . . .
H4B H 0.495244 0.402450 0.437191 0.096 Uiso 1 1 calc R U . . .
H4C H 0.605169 0.339042 0.440748 0.096 Uiso 1 1 calc R U . . .
C5 C 0.3306(3) 0.37974(18) 0.31464(14) 0.0682(8) Uani 1 1 d . . . . .
H5A H 0.348523 0.404679 0.278394 0.102 Uiso 1 1 calc R U . . .
H5B H 0.300690 0.417433 0.341933 0.102 Uiso 1 1 calc R U . . .
H5C H 0.263938 0.341145 0.308383 0.102 Uiso 1 1 calc R U . . .
C6 C 0.4953(2) 0.15313(13) 0.34900(10) 0.0391(5) Uani 1 1 d . . . . .
C7 C 0.5729(3) 0.12130(14) 0.39483(10) 0.0492(6) Uani 1 1 d . . . . .
C8 C 0.5358(3) 0.05027(17) 0.41795(13) 0.0672(8) Uani 1 1 d . . . . .
H8 H 0.587372 0.028332 0.447628 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4263(4) 0.01205(18) 0.39839(15) 0.0772(10) Uani 1 1 d . . . . .
H9 H 0.404582 -0.035649 0.414170 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3488(3) 0.04416(17) 0.35557(14) 0.0684(8) Uani 1 1 d . . . . .
H10 H 0.273239 0.018240 0.342961 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3798(2) 0.11500(14) 0.33005(11) 0.0502(6) Uani 1 1 d . . . . .
C12 C 0.6912(3) 0.16042(18) 0.42302(12) 0.0614(7) Uani 1 1 d . . . . .
H12 H 0.706611 0.208749 0.401998 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6637(5) 0.1811(2) 0.48687(14) 0.1019(13) Uani 1 1 d . . . . .
H13A H 0.584653 0.211091 0.488336 0.153 Uiso 1 1 calc R U . . .
H13B H 0.735848 0.210519 0.503033 0.153 Uiso 1 1 calc R U . . .
H13C H 0.653665 0.134408 0.508955 0.153 Uiso 1 1 calc R U . . .
C14 C 0.8157(3) 0.1113(2) 0.42021(18) 0.1009(13) Uani 1 1 d . . . . .
H14A H 0.805159 0.065093 0.442755 0.151 Uiso 1 1 calc R U . . .
H14B H 0.889158 0.140298 0.435640 0.151 Uiso 1 1 calc R U . . .
H14C H 0.831026 0.097717 0.380459 0.151 Uiso 1 1 calc R U . . .
C15 C 0.7666(2) 0.45426(14) 0.37077(10) 0.0455(6) Uani 1 1 d . . . . .
C16 C 0.6802(2) 0.50884(14) 0.39249(11) 0.0497(6) Uani 1 1 d . . . . .
C17 C 0.6874(3) 0.52304(16) 0.45178(12) 0.0606(7) Uani 1 1 d . . . . .
H17 H 0.630608 0.559109 0.467411 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7760(3) 0.48556(18) 0.48850(12) 0.0641(8) Uani 1 1 d . . . . .
C19 C 0.8595(3) 0.43127(18) 0.46474(12) 0.0625(7) Uani 1 1 d . . . . .
H19 H 0.919095 0.405445 0.489197 0.075 Uiso 1 1 calc R U . . .
C20 C 0.8568(2) 0.41437(15) 0.40594(11) 0.0521(6) Uani 1 1 d . . . . .
C21 C 0.9501(3) 0.35625(19) 0.38109(14) 0.0728(9) Uani 1 1 d . . . . .
H21A H 1.002518 0.333715 0.412061 0.109 Uiso 1 1 calc R U . . .
H21B H 1.006295 0.381617 0.354200 0.109 Uiso 1 1 calc R U . . .
H21C H 0.901014 0.316393 0.361176 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7816(4) 0.5019(3) 0.55355(13) 0.0981(12) Uani 1 1 d . . . . .
H22A H 0.762811 0.555505 0.560191 0.147 Uiso 1 1 calc R U . . .
H22B H 0.867739 0.489920 0.569043 0.147 Uiso 1 1 calc R U . . .
H22C H 0.717867 0.470479 0.572476 0.147 Uiso 1 1 calc R U . . .
C23 C 0.5817(3) 0.55015(17) 0.35396(13) 0.0678(8) Uani 1 1 d . . . . .
H23A H 0.513091 0.514913 0.342216 0.102 Uiso 1 1 calc R U . . .
H23B H 0.624157 0.569375 0.320110 0.102 Uiso 1 1 calc R U . . .
H23C H 0.544755 0.592591 0.374894 0.102 Uiso 1 1 calc R U . . .
C24 C 0.7491(2) 0.37133(15) 0.16361(10) 0.0482(6) Uani 1 1 d . . . . .
C25 C 0.6350(3) 0.39434(17) 0.13407(12) 0.0605(7) Uani 1 1 d . . . . .
C26 C 0.6171(3) 0.3689(2) 0.07713(13) 0.0836(10) Uani 1 1 d . . . . .
H26 H 0.540497 0.382403 0.056621 0.100 Uiso 1 1 calc R U . . .
C27 C 0.7088(4) 0.3242(3) 0.05008(14) 0.0935(12) Uani 1 1 d . . . . .
C28 C 0.8217(3) 0.3044(2) 0.08076(14) 0.0794(10) Uani 1 1 d . . . . .
H28 H 0.883658 0.273934 0.062627 0.095 Uiso 1 1 calc R U . . .
C29 C 0.8465(3) 0.32784(16) 0.13719(12) 0.0562(7) Uani 1 1 d . . . . .
C30 C 0.9751(3) 0.30900(19) 0.16713(14) 0.0717(9) Uani 1 1 d . . . . .
H30A H 1.012992 0.264513 0.149095 0.108 Uiso 1 1 calc R U . . .
H30B H 0.961004 0.298174 0.207458 0.108 Uiso 1 1 calc R U . . .
H30C H 1.033590 0.352230 0.164033 0.108 Uiso 1 1 calc R U . . .
C31 C 0.6868(5) 0.2981(4) -0.01271(18) 0.167(3) Uani 1 1 d . . . . .
H31A H 0.645984 0.248102 -0.013332 0.251 Uiso 1 1 calc R U . . .
H31B H 0.769690 0.295285 -0.031480 0.251 Uiso 1 1 calc R U . . .
H31C H 0.630969 0.334583 -0.032921 0.251 Uiso 1 1 calc R U . . .
C32 C 0.5376(3) 0.4470(2) 0.16183(14) 0.0801(10) Uani 1 1 d . . . . .
H32A H 0.502073 0.421885 0.195165 0.120 Uiso 1 1 calc R U . . .
H32B H 0.467850 0.458718 0.134261 0.120 Uiso 1 1 calc R U . . .
H32C H 0.580568 0.494011 0.173807 0.120 Uiso 1 1 calc R U . . .
C33 C 0.2845(3) 0.14993(19) 0.28638(13) 0.0651(8) Uani 1 1 d . . . . .
H33 H 0.325694 0.196593 0.271013 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1592(3) 0.1755(3) 0.3164(2) 0.1231(17) Uani 1 1 d . . . . .
H34A H 0.117560 0.131218 0.333124 0.185 Uiso 1 1 calc R U . . .
H34B H 0.100300 0.199184 0.288395 0.185 Uiso 1 1 calc R U . . .
H34C H 0.181341 0.212002 0.346615 0.185 Uiso 1 1 calc R U . . .
C35 C 0.2545(5) 0.0969(3) 0.23506(19) 0.1355(19) Uani 1 1 d . . . . .
H35A H 0.333491 0.087505 0.214411 0.203 Uiso 1 1 calc R U . . .
H35B H 0.190649 0.121026 0.209411 0.203 Uiso 1 1 calc R U . . .
H35C H 0.220272 0.048795 0.248884 0.203 Uiso 1 1 calc R U . . .
C36 C 0.4295(2) 0.26633(16) 0.18914(11) 0.0521(6) Uani 1 1 d . . . . .
H36 H 0.394044 0.299736 0.216263 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3632(3) 0.2529(2) 0.13711(13) 0.0703(9) Uani 1 1 d . . . . .
H37 H 0.283621 0.277586 0.129156 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4139(3) 0.2033(2) 0.09686(14) 0.0819(10) Uani 1 1 d . . . . .
H38 H 0.367775 0.193624 0.062134 0.098 Uiso 1 1 calc R U . . .
C39 C 0.5323(3) 0.1682(2) 0.10781(13) 0.0743(9) Uani 1 1 d . . . . .
H39 H 0.566910 0.135082 0.080307 0.089 Uiso 1 1 calc R U . . .
C40 C 0.6010(3) 0.18188(15) 0.15987(11) 0.0512(6) Uani 1 1 d . . . . .
H40 H 0.682067 0.158440 0.166790 0.061 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
Se1 P2 2.0871(6) . ?
P2 Al1 2.6914(9) . ?
P2 N1 1.6440(18) . ?
P2 N2 1.7005(18) . ?
P2 N5 1.832(2) . ?
Al1 N1 1.8900(19) . ?
Al1 N2 1.9861(18) . ?
Al1 C4 1.945(3) . ?
Al1 C5 1.973(3) . ?
N1 C6 1.437(3) . ?
N2 C1 1.340(3) . ?
N3 C1 1.357(3) . ?
N3 C2 1.384(3) . ?
N3 C15 1.441(3) . ?
N4 C1 1.362(3) . ?
N4 C3 1.390(3) . ?
N4 C24 1.441(3) . ?
N5 C36 1.396(3) . ?
N5 C40 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.314(4) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.410(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.511(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(4) . ?
C11 C33 1.503(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.543(4) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.392(3) . ?
C15 C20 1.390(4) . ?
C16 C17 1.384(4) . ?
C16 C23 1.500(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 C19 1.389(4) . ?
C18 C22 1.520(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 C21 1.507(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.387(4) . ?
C24 C29 1.398(4) . ?
C25 C26 1.387(4) . ?
C25 C32 1.502(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C27 C28 1.375(5) . ?
C27 C31 1.522(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(4) . ?
C29 C30 1.498(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.533(5) . ?
C33 C35 1.517(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(4) . ?
C40 H40 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 P2 Al1 136.76(3) . . ?
N1 P2 Se1 120.04(7) . . ?
N1 P2 Al1 43.92(6) . . ?
N1 P2 N2 91.04(9) . . ?
N1 P2 N5 109.49(10) . . ?
N2 P2 Se1 116.35(7) . . ?
N2 P2 Al1 47.44(6) . . ?
N2 P2 N5 108.09(10) . . ?
N5 P2 Se1 110.15(8) . . ?
N5 P2 Al1 113.07(8) . . ?
N1 Al1 P2 37.11(5) . . ?
N1 Al1 N2 75.97(8) . . ?
N1 Al1 C4 113.46(11) . . ?
N1 Al1 C5 118.45(11) . . ?
N2 Al1 P2 39.10(5) . . ?
C4 Al1 P2 130.99(10) . . ?
C4 Al1 N2 124.80(11) . . ?
C4 Al1 C5 111.22(13) . . ?
C5 Al1 P2 117.67(9) . . ?
C5 Al1 N2 109.35(11) . . ?
P2 N1 Al1 98.97(9) . . ?
C6 N1 P2 126.70(15) . . ?
C6 N1 Al1 133.64(14) . . ?
P2 N2 Al1 93.46(8) . . ?
C1 N2 P2 126.69(15) . . ?
C1 N2 Al1 138.31(15) . . ?
C1 N3 C2 110.1(2) . . ?
C1 N3 C15 129.53(19) . . ?
C2 N3 C15 119.9(2) . . ?
C1 N4 C3 109.3(2) . . ?
C1 N4 C24 130.8(2) . . ?
C3 N4 C24 119.4(2) . . ?
C36 N5 P2 120.10(18) . . ?
C40 N5 P2 121.38(18) . . ?
C40 N5 C36 118.5(2) . . ?
N2 C1 N3 124.4(2) . . ?
N2 C1 N4 130.4(2) . . ?
N3 C1 N4 105.10(19) . . ?
N3 C2 H2 126.3 . . ?
C3 C2 N3 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
N4 C3 H3 126.0 . . ?
C2 C3 N4 108.0(2) . . ?
C2 C3 H3 126.0 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.7(2) . . ?
C11 C6 N1 119.5(2) . . ?
C11 C6 C7 119.6(2) . . ?
C6 C7 C12 124.6(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 116.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C33 122.5(2) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C33 118.8(3) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 110.3(3) . . ?
C7 C12 C14 112.7(3) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 119.0(2) . . ?
C20 C15 N3 117.6(2) . . ?
C20 C15 C16 122.8(2) . . ?
C15 C16 C23 122.0(2) . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C23 120.8(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C22 121.3(3) . . ?
C19 C18 C22 120.4(3) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C21 121.6(2) . . ?
C19 C20 C15 117.3(2) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N4 118.5(2) . . ?
C25 C24 C29 122.5(2) . . ?
C29 C24 N4 118.1(2) . . ?
C24 C25 C26 117.1(3) . . ?
C24 C25 C32 121.4(3) . . ?
C26 C25 C32 121.5(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C31 120.8(4) . . ?
C28 C27 C31 120.7(4) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H28 118.7 . . ?
C24 C29 C30 122.7(3) . . ?
C28 C29 C24 117.0(3) . . ?
C28 C29 C30 120.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 H33 107.2 . . ?
C11 C33 C34 110.2(3) . . ?
C11 C33 C35 112.9(3) . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 111.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36 119.8 . . ?
C37 C36 N5 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
N5 C40 C39 120.4(2) . . ?
N5 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?

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
Se1 P2 N1 Al1 127.79(6) . . . . ?
Se1 P2 N1 C6 -43.7(2) . . . . ?
Se1 P2 N2 Al1 -130.46(6) . . . . ?
Se1 P2 N2 C1 37.5(2) . . . . ?
Se1 P2 N5 C36 -175.93(18) . . . . ?
Se1 P2 N5 C40 6.8(2) . . . . ?
P2 Al1 N1 C6 170.6(3) . . . . ?
P2 N1 C6 C7 85.1(2) . . . . ?
P2 N1 C6 C11 -99.7(2) . . . . ?
P2 N2 C1 N3 -135.0(2) . . . . ?
P2 N2 C1 N4 47.0(3) . . . . ?
P2 N5 C36 C37 -176.1(2) . . . . ?
P2 N5 C40 C39 175.4(2) . . . . ?
Al1 P2 N1 C6 -171.5(2) . . . . ?
Al1 P2 N2 C1 167.9(2) . . . . ?
Al1 P2 N5 C36 2.8(2) . . . . ?
Al1 P2 N5 C40 -174.46(19) . . . . ?
Al1 N1 C6 C7 -83.3(3) . . . . ?
Al1 N1 C6 C11 91.9(3) . . . . ?
Al1 N2 C1 N3 26.7(4) . . . . ?
Al1 N2 C1 N4 -151.3(2) . . . . ?
N1 P2 N2 Al1 -5.87(9) . . . . ?
N1 P2 N2 C1 162.1(2) . . . . ?
N1 P2 N5 C36 50.0(2) . . . . ?
N1 P2 N5 C40 -127.3(2) . . . . ?
N1 C6 C7 C8 178.6(2) . . . . ?
N1 C6 C7 C12 1.6(4) . . . . ?
N1 C6 C11 C10 -178.4(2) . . . . ?
N1 C6 C11 C33 -2.5(3) . . . . ?
N2 P2 N1 Al1 6.23(9) . . . . ?
N2 P2 N1 C6 -165.30(19) . . . . ?
N2 P2 N5 C36 -47.8(2) . . . . ?
N2 P2 N5 C40 134.9(2) . . . . ?
N2 Al1 N1 P2 -5.50(8) . . . . ?
N2 Al1 N1 C6 165.1(2) . . . . ?
N3 C2 C3 N4 0.4(4) . . . . ?
N3 C15 C16 C17 -170.8(2) . . . . ?
N3 C15 C16 C23 10.1(4) . . . . ?
N3 C15 C20 C19 170.7(2) . . . . ?
N3 C15 C20 C21 -8.0(4) . . . . ?
N4 C24 C25 C26 172.6(3) . . . . ?
N4 C24 C25 C32 -5.2(4) . . . . ?
N4 C24 C29 C28 -172.9(3) . . . . ?
N4 C24 C29 C30 5.0(4) . . . . ?
N5 P2 N1 Al1 -103.39(10) . . . . ?
N5 P2 N1 C6 85.1(2) . . . . ?
N5 P2 N2 Al1 105.05(10) . . . . ?
N5 P2 N2 C1 -87.0(2) . . . . ?
N5 C36 C37 C38 0.5(5) . . . . ?
C1 N3 C2 C3 -0.4(3) . . . . ?
C1 N3 C15 C16 -101.5(3) . . . . ?
C1 N3 C15 C20 86.9(3) . . . . ?
C1 N4 C3 C2 -0.2(3) . . . . ?
C1 N4 C24 C25 73.0(3) . . . . ?
C1 N4 C24 C29 -117.3(3) . . . . ?
C2 N3 C1 N2 -178.2(2) . . . . ?
C2 N3 C1 N4 0.3(3) . . . . ?
C2 N3 C15 C16 87.5(3) . . . . ?
C2 N3 C15 C20 -84.1(3) . . . . ?
C3 N4 C1 N2 178.3(2) . . . . ?
C3 N4 C1 N3 0.0(3) . . . . ?
C3 N4 C24 C25 -97.7(3) . . . . ?
C3 N4 C24 C29 72.0(3) . . . . ?
C4 Al1 N1 P2 -127.69(12) . . . . ?
C4 Al1 N1 C6 42.9(2) . . . . ?
C5 Al1 N1 P2 99.16(13) . . . . ?
C5 Al1 N1 C6 -90.2(2) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C12 C13 113.6(3) . . . . ?
C6 C7 C12 C14 -123.0(3) . . . . ?
C6 C11 C33 C34 -107.6(3) . . . . ?
C6 C11 C33 C35 126.6(3) . . . . ?
C7 C6 C11 C10 -3.1(3) . . . . ?
C7 C6 C11 C33 172.8(2) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C7 C12 C13 -63.4(3) . . . . ?
C8 C7 C12 C14 59.9(3) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C6 0.8(4) . . . . ?
C9 C10 C11 C33 -175.3(3) . . . . ?
C10 C11 C33 C34 68.3(4) . . . . ?
C10 C11 C33 C35 -57.5(4) . . . . ?
C11 C6 C7 C8 3.4(3) . . . . ?
C11 C6 C7 C12 -173.7(2) . . . . ?
C12 C7 C8 C9 176.0(3) . . . . ?
C15 N3 C1 N2 10.1(4) . . . . ?
C15 N3 C1 N4 -171.4(2) . . . . ?
C15 N3 C2 C3 172.2(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C16 C15 C20 C21 -179.3(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C22 -179.7(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C18 C19 C20 C21 178.9(3) . . . . ?
C20 C15 C16 C17 0.4(4) . . . . ?
C20 C15 C16 C23 -178.8(2) . . . . ?
C22 C18 C19 C20 179.5(3) . . . . ?
C23 C16 C17 C18 179.4(3) . . . . ?
C24 N4 C1 N2 6.8(4) . . . . ?
C24 N4 C1 N3 -171.5(2) . . . . ?
C24 N4 C3 C2 172.3(3) . . . . ?
C24 C25 C26 C27 -1.5(5) . . . . ?
C25 C24 C29 C28 -3.7(4) . . . . ?
C25 C24 C29 C30 174.3(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C25 C26 C27 C31 -179.2(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C24 2.1(5) . . . . ?
C27 C28 C29 C30 -175.9(3) . . . . ?
C29 C24 C25 C26 3.4(4) . . . . ?
C29 C24 C25 C32 -174.4(3) . . . . ?
C31 C27 C28 C29 178.8(4) . . . . ?
C32 C25 C26 C27 176.3(4) . . . . ?
C36 N5 C40 C39 -1.9(4) . . . . ?
C36 C37 C38 C39 -1.4(6) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C38 C39 C40 N5 1.0(5) . . . . ?
C40 N5 C36 C37 1.2(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_4a
_database_code_depnum_ccdc_archive 'CCDC 2221978'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 N4 P S'
_chemical_formula_sum            'C29 H41 N4 P S'
_chemical_formula_weight         508.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8855(6)
_cell_length_b                   15.1007(6)
_cell_length_c                   14.1929(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.918(2)
_cell_angle_gamma                90
_cell_volume                     2972.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43846
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.130
_cell_measurement_theta_min      1.971
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                4531
_reflns_number_total             6564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.040
_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)+(0.0675P)²+1.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C30) = Uanis(C6)
Uanis(C23) = Uanis(C31) = Uanis(C5)
Uanis(C9) = Uanis(C11)
Uanis(C10) = Uanis(C11A)
Uanis(C8) = Uanis(C34)
Uanis(C33) = Uanis(C10A)
Uanis(C19) = Uanis(C32) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) C8(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10A(0.5) H10A(0.5) C11A(0.5)
 H11A(0.5) H11B(0.5) C34(0.5) C10(0.5) H10B(0.5) H10C(0.5) H10D(0.5) C11(0.5)
 H11C(0.5) H11D(0.5) H11E(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11A(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C10A(H10A)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C10(H10B,H10C,H10D), C11(H11C,H11D,
 H11E), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.64458(4) 0.23526(4) 0.50732(4) 0.04318(18) Uani 1 1 d . . . . .
S1 S 0.63141(6) 0.17838(6) 0.38290(5) 0.0687(2) Uani 1 1 d . . . . .
N1 N 0.54886(13) 0.30301(14) 0.51948(14) 0.0448(5) Uani 1 1 d D . . . .
N2 N 0.74183(13) 0.28871(13) 0.53157(14) 0.0474(5) Uani 1 1 d . . . . .
N3 N 0.90615(14) 0.25850(16) 0.49729(17) 0.0618(6) Uani 1 1 d . . . . .
N4 N 0.83656(15) 0.36911(15) 0.42078(16) 0.0577(6) Uani 1 1 d . . . . .
C1 C 0.82017(16) 0.30341(16) 0.48448(18) 0.0479(6) Uani 1 1 d . . . . .
C2 C 0.9721(2) 0.2959(2) 0.4394(3) 0.0788(10) Uani 1 1 d . . . . .
H2 H 1.035454 0.277394 0.434162 0.095 Uiso 1 1 calc R U . . .
C3 C 0.9304(2) 0.3618(2) 0.3929(3) 0.0765(9) Uani 1 1 d . . . . .
H3 H 0.958977 0.397532 0.348790 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7740(2) 0.44578(19) 0.3897(2) 0.0673(8) Uani 1 1 d . . . . .
C12 C 0.48531(15) 0.30555(15) 0.59684(16) 0.0416(5) Uani 1 1 d . . . . .
C13 C 0.39930(16) 0.25654(16) 0.59075(18) 0.0471(6) Uani 1 1 d . . . . .
C14 C 0.33741(19) 0.26512(19) 0.6645(2) 0.0615(7) Uani 1 1 d . . . . .
H14 H 0.279294 0.234391 0.661367 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3595(2) 0.3173(2) 0.7411(2) 0.0689(8) Uani 1 1 d . . . . .
H15 H 0.316993 0.321601 0.789440 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4446(2) 0.36314(19) 0.74644(19) 0.0610(7) Uani 1 1 d . . . . .
H16 H 0.459656 0.397915 0.799215 0.073 Uiso 1 1 calc R U . . .
C17 C 0.50881(17) 0.35891(16) 0.67478(18) 0.0476(6) Uani 1 1 d . . . . .
C18 C 0.59930(19) 0.41485(18) 0.6817(2) 0.0580(7) Uani 1 1 d . . . . .
H18 H 0.644241 0.391171 0.636959 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6498(3) 0.4134(3) 0.7802(3) 0.0961(10) Uani 1 1 d . . . . .
H19A H 0.610011 0.442413 0.824072 0.144 Uiso 1 1 calc R U . . .
H19B H 0.710536 0.443623 0.778567 0.144 Uiso 1 1 calc R U . . .
H19C H 0.660631 0.353128 0.799579 0.144 Uiso 1 1 calc R U . . .
C20 C 0.5751(2) 0.5099(2) 0.6528(3) 0.0816(10) Uani 1 1 d . . . . .
H20A H 0.545294 0.510339 0.590273 0.122 Uiso 1 1 calc R U . . .
H20B H 0.633170 0.544452 0.653902 0.122 Uiso 1 1 calc R U . . .
H20C H 0.531539 0.534760 0.696098 0.122 Uiso 1 1 calc R U . . .
C21 C 0.37203(18) 0.19932(18) 0.5063(2) 0.0580(7) Uani 1 1 d . . . . .
H21 H 0.431948 0.179649 0.479271 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3166(3) 0.2530(2) 0.4318(3) 0.0930(10) Uani 1 1 d . . . . .
H22A H 0.256554 0.272068 0.455704 0.139 Uiso 1 1 calc R U . . .
H22B H 0.304083 0.217230 0.376588 0.139 Uiso 1 1 calc R U . . .
H22C H 0.353885 0.303842 0.415681 0.139 Uiso 1 1 calc R U . . .
C23 C 0.3145(2) 0.1164(2) 0.5300(3) 0.0819(9) Uani 1 1 d . . . . .
H23A H 0.348993 0.083638 0.578942 0.123 Uiso 1 1 calc R U . . .
H23B H 0.305835 0.079996 0.474778 0.123 Uiso 1 1 calc R U . . .
H23C H 0.252647 0.133498 0.551244 0.123 Uiso 1 1 calc R U . . .
C24 C 0.62949(15) 0.15664(15) 0.60331(17) 0.0438(5) Uani 1 1 d . . . . .
C25 C 0.66100(19) 0.17547(17) 0.69475(19) 0.0535(6) Uani 1 1 d . . . . .
H25 H 0.690960 0.229393 0.708293 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6487(2) 0.11532(19) 0.7668(2) 0.0612(7) Uani 1 1 d . . . . .
H26 H 0.670955 0.128776 0.828019 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6034(2) 0.03515(19) 0.7478(2) 0.0649(8) Uani 1 1 d . . . . .
H27 H 0.595673 -0.005754 0.795790 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5699(2) 0.01676(19) 0.6571(2) 0.0661(8) Uani 1 1 d . . . . .
H28 H 0.538036 -0.036320 0.643950 0.079 Uiso 1 1 calc R U . . .
C29 C 0.58332(19) 0.07655(17) 0.5856(2) 0.0565(7) Uani 1 1 d . . . . .
H29 H 0.561003 0.062921 0.524466 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6980(7) 0.4057(7) 0.3037(6) 0.0961(10) Uani 0.5 1 d . . P A 2
H7A H 0.734144 0.386721 0.251429 0.144 Uiso 0.5 1 calc R U P A 2
H7B H 0.653390 0.451161 0.283100 0.144 Uiso 0.5 1 calc R U P A 2
H7C H 0.663051 0.356291 0.327430 0.144 Uiso 0.5 1 calc R U P A 2
C6 C 0.7601(6) 0.4970(5) 0.4802(6) 0.0930(10) Uani 0.5 1 d . . P A 1
H6A H 0.724096 0.550016 0.465988 0.139 Uiso 0.5 1 calc R U P A 1
H6B H 0.821897 0.512294 0.509042 0.139 Uiso 0.5 1 calc R U P A 1
H6C H 0.725490 0.460972 0.522827 0.139 Uiso 0.5 1 calc R U P A 1
C5 C 0.8354(5) 0.5263(5) 0.3575(6) 0.0819(9) Uani 0.5 1 d . . P A 2
H5A H 0.873338 0.549019 0.410523 0.123 Uiso 0.5 1 calc R U P A 2
H5B H 0.793169 0.571951 0.332576 0.123 Uiso 0.5 1 calc R U P A 2
H5C H 0.877239 0.507417 0.309591 0.123 Uiso 0.5 1 calc R U P A 2
C30 C 0.7061(6) 0.4791(5) 0.4617(6) 0.0930(10) Uani 0.5 1 d . . P A 2
H30A H 0.674714 0.532018 0.438564 0.139 Uiso 0.5 1 calc R U P A 2
H30B H 0.741933 0.491853 0.519762 0.139 Uiso 0.5 1 calc R U P A 2
H30C H 0.658530 0.434623 0.472574 0.139 Uiso 0.5 1 calc R U P A 2
C31 C 0.8224(5) 0.4954(5) 0.3146(6) 0.0819(9) Uani 0.5 1 d . . P A 1
H31A H 0.883821 0.516653 0.339139 0.123 Uiso 0.5 1 calc R U P A 1
H31B H 0.782910 0.544674 0.294238 0.123 Uiso 0.5 1 calc R U P A 1
H31C H 0.831635 0.456829 0.262048 0.123 Uiso 0.5 1 calc R U P A 1
C32 C 0.6880(7) 0.4181(6) 0.3481(6) 0.0961(10) Uani 0.5 1 d . . P A 1
H32A H 0.692509 0.356586 0.331639 0.144 Uiso 0.5 1 calc R U P A 1
H32B H 0.673429 0.452293 0.292171 0.144 Uiso 0.5 1 calc R U P A 1
H32C H 0.637682 0.425867 0.391335 0.144 Uiso 0.5 1 calc R U P A 1
C8 C 0.9368(13) 0.188(2) 0.5785(13) 0.070(3) Uani 0.5 1 d . . P B 2
C9 C 0.910(2) 0.206(2) 0.655(2) 0.097(5) Uani 0.5 1 d . . P B 2
H9A H 0.906333 0.267982 0.673764 0.116 Uiso 0.5 1 calc R U P B 2
H9B H 0.900796 0.160699 0.701150 0.116 Uiso 0.5 1 calc R U P B 2
C10A C 0.8764(16) 0.1184(11) 0.544(2) 0.092(3) Uani 0.5 1 d . . P B 2
H10A H 0.839172 0.068756 0.528471 0.110 Uiso 0.5 1 calc R U P B 2
C11A C 1.036(4) 0.174(3) 0.571(4) 0.117(9) Uani 0.5 1 d . . P B 2
H11A H 1.065388 0.117909 0.587971 0.141 Uiso 0.5 1 calc R U P B 2
H11B H 1.077877 0.223552 0.556344 0.141 Uiso 0.5 1 calc R U P B 2
C34 C 0.9181(13) 0.183(2) 0.5526(13) 0.070(3) Uani 0.5 1 d . . P B .
C10 C 1.034(4) 0.148(3) 0.551(4) 0.117(9) Uani 0.5 1 d . . P B 1
H10B H 1.049573 0.134429 0.487737 0.176 Uiso 0.5 1 calc R U P B 1
H10C H 1.042122 0.095541 0.589520 0.176 Uiso 0.5 1 calc R U P B 1
H10D H 1.076262 0.193481 0.576088 0.176 Uiso 0.5 1 calc R U P B 1
C11 C 0.914(3) 0.234(2) 0.673(2) 0.097(5) Uani 0.5 1 d . . P B 1
H11C H 0.953677 0.286454 0.676194 0.146 Uiso 0.5 1 calc R U P B 1
H11D H 0.938109 0.192585 0.720076 0.146 Uiso 0.5 1 calc R U P B 1
H11E H 0.848965 0.249766 0.685431 0.146 Uiso 0.5 1 calc R U P B 1
C33 C 0.8587(17) 0.0959(12) 0.535(2) 0.092(3) Uani 0.5 1 d . . P B 1
H33A H 0.791098 0.109075 0.535313 0.138 Uiso 0.5 1 calc R U P B 1
H33B H 0.875352 0.053940 0.584031 0.138 Uiso 0.5 1 calc R U P B 1
H33C H 0.873249 0.071298 0.475046 0.138 Uiso 0.5 1 calc R U P B 1
H1 H 0.517(2) 0.307(2) 0.4622(15) 0.074(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9639(9) . ?
P1 N1 1.693(2) . ?
P1 N2 1.596(2) . ?
P1 C24 1.827(2) . ?
N1 C12 1.444(3) . ?
N1 H1 0.910(17) . ?
N2 C1 1.324(3) . ?
N3 C1 1.377(3) . ?
N3 C2 1.382(4) . ?
N3 C8 1.613(19) . ?
N3 C34 1.39(2) . ?
N4 C1 1.369(3) . ?
N4 C3 1.386(3) . ?
N4 C4 1.500(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.312(4) . ?
C3 H3 0.9300 . ?
C4 C7 1.685(9) . ?
C4 C6 1.521(9) . ?
C4 C5 1.567(7) . ?
C4 C30 1.512(9) . ?
C4 C31 1.491(8) . ?
C4 C32 1.371(9) . ?
C12 C13 1.404(3) . ?
C12 C17 1.394(3) . ?
C13 C14 1.393(4) . ?
C13 C21 1.510(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 C18 1.513(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(4) . ?
C18 C20 1.526(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.512(4) . ?
C21 C23 1.532(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.378(4) . ?
C24 C29 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 C9 1.19(4) . ?
C8 C10A 1.41(3) . ?
C8 C11A 1.41(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C34 1.50(3) . ?
C10A H10A 0.9300 . ?
C10A C34 1.14(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C34 1.65(6) . ?
C34 C10 1.70(5) . ?
C34 C11 1.89(4) . ?
C34 C33 1.56(3) . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
N1 P1 S1 108.56(8) . . ?
N1 P1 C24 101.31(10) . . ?
N2 P1 S1 117.02(8) . . ?
N2 P1 N1 109.42(11) . . ?
N2 P1 C24 107.20(11) . . ?
C24 P1 S1 112.16(8) . . ?
P1 N1 H1 107.4(19) . . ?
C12 N1 P1 127.37(16) . . ?
C12 N1 H1 113(2) . . ?
C1 N2 P1 133.15(19) . . ?
C1 N3 C2 108.4(2) . . ?
C1 N3 C8 128.0(8) . . ?
C1 N3 C34 123.8(9) . . ?
C2 N3 C8 122.5(8) . . ?
C2 N3 C34 127.4(9) . . ?
C34 N3 C8 14.8(17) . . ?
C1 N4 C3 108.8(2) . . ?
C1 N4 C4 129.8(2) . . ?
C3 N4 C4 121.1(2) . . ?
N2 C1 N3 125.4(2) . . ?
N2 C1 N4 128.6(2) . . ?
N4 C1 N3 105.8(2) . . ?
N3 C2 H2 125.6 . . ?
C3 C2 N3 108.7(2) . . ?
C3 C2 H2 125.6 . . ?
N4 C3 H3 125.9 . . ?
C2 C3 N4 108.3(3) . . ?
C2 C3 H3 125.9 . . ?
N4 C4 C7 105.5(4) . . ?
N4 C4 C6 103.9(4) . . ?
N4 C4 C5 111.7(3) . . ?
N4 C4 C30 115.4(4) . . ?
C5 C4 C7 113.4(5) . . ?
C30 C4 C7 102.7(5) . . ?
C30 C4 C5 107.8(5) . . ?
C31 C4 N4 108.8(3) . . ?
C31 C4 C6 115.5(5) . . ?
C32 C4 N4 111.7(5) . . ?
C32 C4 C6 112.0(5) . . ?
C32 C4 C31 105.1(6) . . ?
C13 C12 N1 119.4(2) . . ?
C17 C12 N1 119.4(2) . . ?
C17 C12 C13 121.2(2) . . ?
C12 C13 C21 121.9(2) . . ?
C14 C13 C12 117.4(2) . . ?
C14 C13 C21 120.7(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C18 122.3(2) . . ?
C16 C17 C12 118.3(2) . . ?
C16 C17 C18 119.3(2) . . ?
C17 C18 H18 108.0 . . ?
C17 C18 C19 113.0(3) . . ?
C17 C18 C20 109.7(2) . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 110.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.5 . . ?
C13 C21 C22 110.3(2) . . ?
C13 C21 C23 113.9(3) . . ?
C22 C21 H21 107.5 . . ?
C22 C21 C23 109.8(3) . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 121.68(18) . . ?
C25 C24 C29 118.2(2) . . ?
C29 C24 P1 120.1(2) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C8 N3 114(3) . . ?
C9 C8 C10A 107(3) . . ?
C9 C8 C11A 117(3) . . ?
C10A C8 N3 96.4(12) . . ?
C11A C8 N3 105(3) . . ?
C11A C8 C10A 116(3) . . ?
C8 C9 H9A 120.4 . . ?
C8 C9 H9B 120.4 . . ?
C8 C9 C34 13.8(13) . . ?
H9A C9 H9B 118.7 . . ?
C34 C9 H9A 120.4 . . ?
C34 C9 H9B 120.4 . . ?
C8 C10A H10A 172.1 . . ?
C34 C10A C8 15.8(14) . . ?
C34 C10A H10A 172.1 . . ?
C8 C11A H11A 120.4 . . ?
C8 C11A H11B 120.4 . . ?
C8 C11A C34 14.0(16) . . ?
H11A C11A H11B 118.7 . . ?
C34 C11A H11A 120.4 . . ?
C34 C11A H11B 120.4 . . ?
N3 C34 C9 110(2) . . ?
N3 C34 C11A 104(2) . . ?
N3 C34 C10 110(2) . . ?
N3 C34 C11 100(2) . . ?
N3 C34 C33 123.6(13) . . ?
C9 C34 C11A 89(2) . . ?
C10A C34 N3 126.5(17) . . ?
C10A C34 C9 104(3) . . ?
C10A C34 C11A 117(3) . . ?
C10 C34 C11 102(2) . . ?
C33 C34 C10 103(2) . . ?
C33 C34 C11 117(2) . . ?
C34 C10 H10B 109.5 . . ?
C34 C10 H10C 109.5 . . ?
C34 C10 H10D 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10B C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C34 C11 H11C 109.5 . . ?
C34 C11 H11D 109.5 . . ?
C34 C11 H11E 109.5 . . ?
H11C C11 H11D 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
P1 N1 C12 C13 -93.9(2) . . . . ?
P1 N1 C12 C17 88.2(3) . . . . ?
P1 N2 C1 N3 -99.8(3) . . . . ?
P1 N2 C1 N4 86.5(4) . . . . ?
P1 C24 C25 C26 179.8(2) . . . . ?
P1 C24 C29 C28 -179.1(2) . . . . ?
S1 P1 N1 C12 128.57(19) . . . . ?
S1 P1 N2 C1 -0.8(3) . . . . ?
S1 P1 C24 C25 162.01(18) . . . . ?
S1 P1 C24 C29 -19.6(2) . . . . ?
N1 P1 N2 C1 -124.7(2) . . . . ?
N1 P1 C24 C25 -82.4(2) . . . . ?
N1 P1 C24 C29 96.0(2) . . . . ?
N1 C12 C13 C14 -176.2(2) . . . . ?
N1 C12 C13 C21 1.4(3) . . . . ?
N1 C12 C17 C16 177.3(2) . . . . ?
N1 C12 C17 C18 -0.1(3) . . . . ?
N2 P1 N1 C12 -102.6(2) . . . . ?
N2 P1 C24 C25 32.3(2) . . . . ?
N2 P1 C24 C29 -149.33(19) . . . . ?
N3 C2 C3 N4 0.7(4) . . . . ?
N3 C8 C9 C34 61(9) . . . . ?
N3 C8 C10A C34 8(7) . . . . ?
N3 C8 C11A C34 -56(8) . . . . ?
C1 N3 C2 C3 0.7(4) . . . . ?
C1 N3 C8 C9 -40(3) . . . . ?
C1 N3 C8 C10A 71.8(19) . . . . ?
C1 N3 C8 C11A -169(2) . . . . ?
C1 N3 C34 C9 -68.9(19) . . . . ?
C1 N3 C34 C10A 58(3) . . . . ?
C1 N3 C34 C11A -163.2(19) . . . . ?
C1 N3 C34 C10 -180(2) . . . . ?
C1 N3 C34 C11 -73.0(15) . . . . ?
C1 N3 C34 C33 58(3) . . . . ?
C1 N4 C3 C2 -1.8(4) . . . . ?
C1 N4 C4 C7 -84.4(5) . . . . ?
C1 N4 C4 C6 59.7(5) . . . . ?
C1 N4 C4 C5 151.9(4) . . . . ?
C1 N4 C4 C30 28.3(5) . . . . ?
C1 N4 C4 C31 -176.7(4) . . . . ?
C1 N4 C4 C32 -61.1(6) . . . . ?
C2 N3 C1 N2 -176.6(3) . . . . ?
C2 N3 C1 N4 -1.7(3) . . . . ?
C2 N3 C8 C9 127(2) . . . . ?
C2 N3 C8 C10A -121.2(14) . . . . ?
C2 N3 C8 C11A -2(3) . . . . ?
C2 N3 C34 C9 118.3(18) . . . . ?
C2 N3 C34 C10A -115(3) . . . . ?
C2 N3 C34 C11A 24(3) . . . . ?
C2 N3 C34 C10 8(3) . . . . ?
C2 N3 C34 C11 114.3(15) . . . . ?
C2 N3 C34 C33 -114.3(19) . . . . ?
C3 N4 C1 N2 176.8(3) . . . . ?
C3 N4 C1 N3 2.2(3) . . . . ?
C3 N4 C4 C7 103.3(5) . . . . ?
C3 N4 C4 C6 -112.6(4) . . . . ?
C3 N4 C4 C5 -20.4(5) . . . . ?
C3 N4 C4 C30 -144.0(4) . . . . ?
C3 N4 C4 C31 10.9(5) . . . . ?
C3 N4 C4 C32 126.5(5) . . . . ?
C4 N4 C1 N2 3.7(5) . . . . ?
C4 N4 C1 N3 -170.9(3) . . . . ?
C4 N4 C3 C2 172.0(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C12 C13 C21 C22 -88.4(3) . . . . ?
C12 C13 C21 C23 147.5(2) . . . . ?
C12 C17 C18 C19 -138.7(3) . . . . ?
C12 C17 C18 C20 98.0(3) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C13 C12 C17 C18 -177.9(2) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C13 C21 C22 89.1(3) . . . . ?
C14 C13 C21 C23 -35.0(3) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
C15 C16 C17 C18 176.7(3) . . . . ?
C16 C17 C18 C19 44.0(3) . . . . ?
C16 C17 C18 C20 -79.3(3) . . . . ?
C17 C12 C13 C14 1.6(3) . . . . ?
C17 C12 C13 C21 179.2(2) . . . . ?
C21 C13 C14 C15 -179.1(3) . . . . ?
C24 P1 N1 C12 10.3(2) . . . . ?
C24 P1 N2 C1 126.2(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C24 -0.8(4) . . . . ?
C29 C24 C25 C26 1.3(4) . . . . ?
C8 N3 C1 N2 -8.1(12) . . . . ?
C8 N3 C1 N4 166.7(12) . . . . ?
C8 N3 C2 C3 -168.6(11) . . . . ?
C8 N3 C34 C9 43(6) . . . . ?
C8 N3 C34 C10A 169(9) . . . . ?
C8 N3 C34 C11A -52(6) . . . . ?
C8 C9 C34 N3 -101(11) . . . . ?
C8 C9 C34 C10A 120(11) . . . . ?
C8 C9 C34 C11A 3(9) . . . . ?
C8 C10A C34 N3 -168(10) . . . . ?
C8 C10A C34 C9 -40(7) . . . . ?
C8 C10A C34 C11A 57(7) . . . . ?
C8 C11A C34 N3 107(10) . . . . ?
C8 C11A C34 C9 -3(8) . . . . ?
C8 C11A C34 C10A -108(9) . . . . ?
C9 C8 C10A C34 126(9) . . . . ?
C9 C8 C11A C34 176(11) . . . . ?
C10A C8 C9 C34 -44(9) . . . . ?
C10A C8 C11A C34 49(8) . . . . ?
C11A C8 C9 C34 -176(12) . . . . ?
C11A C8 C10A C34 -102(9) . . . . ?
C34 N3 C1 N2 9.4(12) . . . . ?
C34 N3 C1 N4 -175.7(12) . . . . ?
C34 N3 C2 C3 174.3(12) . . . . ?
C34 N3 C8 C9 -119(8) . . . . ?
C34 N3 C8 C10A -7(6) . . . . ?
C34 N3 C8 C11A 112(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_4b
_database_code_depnum_ccdc_archive 'CCDC 2221979'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H43 N4 P Se'
_chemical_formula_sum            'C29 H43 N4 P Se'
_chemical_formula_weight         557.60
_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'
Se Se -0.0929 2.2259 '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                   13.9301(5)
_cell_length_b                   15.0618(6)
_cell_length_c                   14.1789(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.560(4)
_cell_angle_gamma                90
_cell_volume                     2969.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35067
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'fine-focus sealed X-ray tube'
_diffrn_measurement_method       'Enhance (Mo) X-ray Source'
_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                4665
_reflns_number_total             7018
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.095
_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)+(0.0213P)²+4.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C4-C6 \\sim C4-C6A
 with sigma of 0.02
 C4-C7 \\sim C4-C7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A) = Uanis(C5)
4. Rigid body (RIGU) restrains
 C4, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,
 H7AC), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.37016(3) 0.17741(3) 0.62783(2) 0.04921(13) Uani 1 1 d . . . . .
P P 0.35429(5) 0.23772(5) 0.49232(5) 0.02871(18) Uani 1 1 d . . . . .
N3 N 0.16435(19) 0.37359(18) 0.5786(2) 0.0406(7) Uani 1 1 d . . . . .
N4 N 0.09384(18) 0.26198(19) 0.5035(2) 0.0430(7) Uani 1 1 d . . . . .
N2 N 0.25671(17) 0.29137(16) 0.46792(18) 0.0312(6) Uani 1 1 d . . . . .
N1 N 0.45046(18) 0.30479(17) 0.48023(19) 0.0309(6) Uani 1 1 d . . . . .
C1 C 0.1794(2) 0.3068(2) 0.5154(2) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.0715(3) 0.3661(3) 0.6072(3) 0.0552(10) Uani 1 1 d . . . . .
H2 H 0.043894 0.402170 0.651366 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0286(3) 0.2996(3) 0.5615(3) 0.0557(10) Uani 1 1 d . . . . .
H3 H -0.034543 0.281192 0.567131 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2271(3) 0.4506(2) 0.6089(3) 0.0486(9) Uani 1 1 d D . . . .
C5 C 0.2902(6) 0.4838(5) 0.5328(6) 0.0761(17) Uani 0.692(7) 1 d D . P A 1
H5A H 0.335695 0.438631 0.518696 0.114 Uiso 0.692(7) 1 calc R U P A 1
H5B H 0.323964 0.536138 0.554904 0.114 Uiso 0.692(7) 1 calc R U P A 1
H5C H 0.250790 0.497783 0.476846 0.114 Uiso 0.692(7) 1 calc R U P A 1
C6 C 0.2977(5) 0.4180(5) 0.6908(6) 0.078(2) Uani 0.692(7) 1 d D . P A 1
H6A H 0.262148 0.402913 0.744458 0.117 Uiso 0.692(7) 1 calc R U P A 1
H6B H 0.342756 0.464368 0.707960 0.117 Uiso 0.692(7) 1 calc R U P A 1
H6C H 0.331755 0.366674 0.670706 0.117 Uiso 0.692(7) 1 calc R U P A 1
C7 C 0.1697(6) 0.5275(4) 0.6447(6) 0.0761(17) Uani 0.692(7) 1 d D . P A 1
H7A H 0.125884 0.548771 0.594900 0.114 Uiso 0.692(7) 1 calc R U P A 1
H7B H 0.212729 0.574454 0.665225 0.114 Uiso 0.692(7) 1 calc R U P A 1
H7C H 0.134209 0.508085 0.696847 0.114 Uiso 0.692(7) 1 calc R U P A 1
C8 C 0.0702(3) 0.1890(3) 0.4347(3) 0.0650(12) Uani 1 1 d . . . . .
C9 C 0.0855(4) 0.2238(4) 0.3354(3) 0.0952(18) Uani 1 1 d . . . . .
H9A H 0.042118 0.272136 0.321083 0.143 Uiso 1 1 calc R U . . .
H9B H 0.073509 0.177032 0.290274 0.143 Uiso 1 1 calc R U . . .
H9C H 0.150615 0.244184 0.332653 0.143 Uiso 1 1 calc R U . . .
C10 C -0.0364(3) 0.1639(4) 0.4391(4) 0.103(2) Uani 1 1 d . . . . .
H10A H -0.048676 0.146473 0.502314 0.154 Uiso 1 1 calc R U . . .
H10B H -0.051318 0.115541 0.396616 0.154 Uiso 1 1 calc R U . . .
H10C H -0.075743 0.214189 0.421003 0.154 Uiso 1 1 calc R U . . .
C11 C 0.1313(3) 0.1086(3) 0.4620(4) 0.0844(16) Uani 1 1 d . . . . .
H11A H 0.198116 0.123893 0.461103 0.127 Uiso 1 1 calc R U . . .
H11B H 0.116852 0.061385 0.417858 0.127 Uiso 1 1 calc R U . . .
H11C H 0.117554 0.089475 0.524360 0.127 Uiso 1 1 calc R U . . .
C12 C 0.3685(2) 0.15846(19) 0.3966(2) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.3361(2) 0.1776(2) 0.3041(2) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.305268 0.231251 0.290602 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4148(2) 0.0784(2) 0.4142(2) 0.0391(8) Uani 1 1 d . . . . .
H14 H 0.437440 0.064441 0.475499 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4278(3) 0.0188(2) 0.3417(3) 0.0472(9) Uani 1 1 d . . . . .
H15 H 0.459317 -0.034714 0.354670 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3947(2) 0.0382(2) 0.2514(3) 0.0447(9) Uani 1 1 d . . . . .
H16 H 0.402949 -0.002359 0.203074 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3490(3) 0.1179(2) 0.2319(2) 0.0437(8) Uani 1 1 d . . . . .
H17 H 0.326900 0.131432 0.170379 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5124(2) 0.30622(19) 0.4021(2) 0.0285(6) Uani 1 1 d . . . . .
C19 C 0.5980(2) 0.2565(2) 0.4076(2) 0.0328(7) Uani 1 1 d . . . . .
C20 C 0.6582(2) 0.2641(2) 0.3329(3) 0.0455(9) Uani 1 1 d . . . . .
H20 H 0.715781 0.232756 0.335483 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6349(3) 0.3165(2) 0.2561(3) 0.0513(10) Uani 1 1 d . . . . .
H21 H 0.676231 0.320166 0.207185 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5508(3) 0.3635(2) 0.2513(3) 0.0458(9) Uani 1 1 d . . . . .
H22 H 0.535376 0.398727 0.198662 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4875(2) 0.3598(2) 0.3237(2) 0.0329(7) Uani 1 1 d . . . . .
C24 C 0.3979(2) 0.4169(2) 0.3176(2) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.353574 0.393551 0.362549 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4240(3) 0.5121(2) 0.3469(3) 0.0625(11) Uani 1 1 d . . . . .
H25A H 0.453961 0.512103 0.409661 0.094 Uiso 1 1 calc R U . . .
H25B H 0.366642 0.547597 0.345413 0.094 Uiso 1 1 calc R U . . .
H25C H 0.467605 0.536367 0.303812 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3460(3) 0.4161(3) 0.2188(3) 0.0670(12) Uani 1 1 d . . . . .
H26A H 0.385182 0.445279 0.174901 0.101 Uiso 1 1 calc R U . . .
H26B H 0.285677 0.446716 0.220812 0.101 Uiso 1 1 calc R U . . .
H26C H 0.334602 0.355871 0.199095 0.101 Uiso 1 1 calc R U . . .
C27 C 0.6258(2) 0.1988(2) 0.4921(3) 0.0422(8) Uani 1 1 d . . . . .
H27 H 0.566309 0.179180 0.519067 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6829(3) 0.1155(2) 0.4681(3) 0.0589(11) Uani 1 1 d . . . . .
H28A H 0.646807 0.081689 0.420720 0.088 Uiso 1 1 calc R U . . .
H28B H 0.694180 0.079998 0.523926 0.088 Uiso 1 1 calc R U . . .
H28C H 0.743339 0.132718 0.444678 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6824(3) 0.2528(3) 0.5675(3) 0.0715(13) Uani 1 1 d . . . . .
H29A H 0.741886 0.272172 0.543455 0.107 Uiso 1 1 calc R U . . .
H29B H 0.695751 0.216720 0.622544 0.107 Uiso 1 1 calc R U . . .
H29C H 0.645381 0.303635 0.583967 0.107 Uiso 1 1 calc R U . . .
C5A C 0.2174(15) 0.5057(9) 0.5159(10) 0.079(5) Uani 0.308(7) 1 d D . P A 2
H5AA H 0.230301 0.468275 0.463405 0.118 Uiso 0.308(7) 1 calc R U P A 2
H5AB H 0.262555 0.553864 0.519760 0.118 Uiso 0.308(7) 1 calc R U P A 2
H5AC H 0.153244 0.528913 0.507346 0.118 Uiso 0.308(7) 1 calc R U P A 2
C7A C 0.1762(13) 0.4947(11) 0.6894(13) 0.0761(17) Uani 0.308(7) 1 d D . P A 2
H7AA H 0.113981 0.515312 0.666152 0.114 Uiso 0.308(7) 1 calc R U P A 2
H7AB H 0.213854 0.544141 0.713426 0.114 Uiso 0.308(7) 1 calc R U P A 2
H7AC H 0.169051 0.452465 0.739163 0.114 Uiso 0.308(7) 1 calc R U P A 2
C6A C 0.3265(9) 0.4245(12) 0.6322(15) 0.078(2) Uani 0.308(7) 1 d D . P A 2
H6AA H 0.327883 0.375792 0.675903 0.117 Uiso 0.308(7) 1 calc R U P A 2
H6AB H 0.361207 0.473837 0.660351 0.117 Uiso 0.308(7) 1 calc R U P A 2
H6AC H 0.355790 0.406751 0.575654 0.117 Uiso 0.308(7) 1 calc R U P A 2
H1 H 0.481(3) 0.308(2) 0.531(3) 0.042(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se P 2.1244(8) . ?
P N2 1.601(2) . ?
P N1 1.695(3) . ?
P C12 1.828(3) . ?
N3 C1 1.372(4) . ?
N3 C2 1.384(4) . ?
N3 C4 1.498(4) . ?
N4 C1 1.371(4) . ?
N4 C3 1.384(4) . ?
N4 C8 1.493(5) . ?
N2 C1 1.325(4) . ?
N1 C18 1.446(4) . ?
N1 H1 0.82(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.316(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.518(7) . ?
C4 C6 1.554(8) . ?
C4 C7 1.513(7) . ?
C4 C5A 1.556(12) . ?
C4 C7A 1.533(12) . ?
C4 C6A 1.457(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.530(7) . ?
C8 C10 1.537(5) . ?
C8 C11 1.516(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(4) . ?
C12 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C17 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.395(5) . ?
C19 C27 1.510(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C23 C24 1.514(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.530(5) . ?
C24 C26 1.536(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.535(5) . ?
C27 C29 1.523(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?

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 P Se 116.79(10) . . ?
N2 P N1 110.07(13) . . ?
N2 P C12 107.41(14) . . ?
N1 P Se 107.92(10) . . ?
N1 P C12 101.03(13) . . ?
C12 P Se 112.48(10) . . ?
C1 N3 C2 108.4(3) . . ?
C1 N3 C4 130.1(3) . . ?
C2 N3 C4 121.2(3) . . ?
C1 N4 C3 108.9(3) . . ?
C1 N4 C8 126.6(3) . . ?
C3 N4 C8 124.3(3) . . ?
C1 N2 P 133.2(2) . . ?
P N1 H1 108(2) . . ?
C18 N1 P 126.8(2) . . ?
C18 N1 H1 112(2) . . ?
N4 C1 N3 105.9(3) . . ?
N2 C1 N3 128.5(3) . . ?
N2 C1 N4 125.4(3) . . ?
N3 C2 H2 125.6 . . ?
C3 C2 N3 108.8(3) . . ?
C3 C2 H2 125.6 . . ?
N4 C3 H3 126.0 . . ?
C2 C3 N4 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
N3 C4 C5 113.9(4) . . ?
N3 C4 C6 107.5(4) . . ?
N3 C4 C7 112.2(4) . . ?
N3 C4 C5A 98.7(6) . . ?
N3 C4 C7A 105.1(7) . . ?
C5 C4 C6 105.5(5) . . ?
C7 C4 C5 109.1(5) . . ?
C7 C4 C6 108.2(5) . . ?
C7A C4 C5A 112.3(10) . . ?
C6A C4 N3 112.7(7) . . ?
C6A C4 C5A 111.5(10) . . ?
C6A C4 C7A 115.1(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 108.1(4) . . ?
N4 C8 C10 109.2(3) . . ?
N4 C8 C11 108.9(3) . . ?
C9 C8 C10 108.1(4) . . ?
C11 C8 C9 113.6(4) . . ?
C11 C8 C10 108.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P 121.4(2) . . ?
C14 C12 P 120.4(2) . . ?
C14 C12 C13 118.1(3) . . ?
C12 C13 H13 119.5 . . ?
C17 C13 C12 120.9(3) . . ?
C17 C13 H13 119.5 . . ?
C12 C14 H14 119.6 . . ?
C12 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C13 C17 H17 120.1 . . ?
C16 C17 C13 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 N1 119.6(3) . . ?
C23 C18 N1 119.1(3) . . ?
C23 C18 C19 121.3(3) . . ?
C18 C19 C27 121.6(3) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C27 120.9(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 122.4(3) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C24 119.4(3) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 109.7(3) . . ?
C23 C24 C26 112.8(3) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 110.2(3) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.6 . . ?
C19 C27 C28 113.9(3) . . ?
C19 C27 C29 110.2(3) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

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
Se P N2 C1 -0.7(3) . . . . ?
Se P N1 C18 129.2(2) . . . . ?
Se P C12 C13 162.4(2) . . . . ?
Se P C12 C14 -19.5(3) . . . . ?
P N2 C1 N3 86.5(4) . . . . ?
P N2 C1 N4 -99.8(4) . . . . ?
P N1 C18 C19 -94.4(3) . . . . ?
P N1 C18 C23 87.8(3) . . . . ?
P C12 C13 C17 178.7(2) . . . . ?
P C12 C14 C15 -178.5(3) . . . . ?
N3 C2 C3 N4 1.0(5) . . . . ?
N2 P N1 C18 -102.3(3) . . . . ?
N2 P C12 C13 32.6(3) . . . . ?
N2 P C12 C14 -149.4(2) . . . . ?
N1 P N2 C1 -124.1(3) . . . . ?
N1 P C12 C13 -82.7(3) . . . . ?
N1 P C12 C14 95.3(3) . . . . ?
N1 C18 C19 C20 -176.3(3) . . . . ?
N1 C18 C19 C27 2.0(4) . . . . ?
N1 C18 C23 C22 176.8(3) . . . . ?
N1 C18 C23 C24 0.3(4) . . . . ?
C1 N3 C2 C3 -2.2(5) . . . . ?
C1 N3 C4 C5 30.6(6) . . . . ?
C1 N3 C4 C6 -85.9(5) . . . . ?
C1 N3 C4 C7 155.2(5) . . . . ?
C1 N3 C4 C5A 70.6(9) . . . . ?
C1 N3 C4 C7A -173.3(9) . . . . ?
C1 N3 C4 C6A -47.2(10) . . . . ?
C1 N4 C3 C2 0.6(4) . . . . ?
C1 N4 C8 C9 -57.3(5) . . . . ?
C1 N4 C8 C10 -174.7(4) . . . . ?
C1 N4 C8 C11 66.6(5) . . . . ?
C2 N3 C1 N4 2.5(4) . . . . ?
C2 N3 C1 N2 177.1(3) . . . . ?
C2 N3 C4 C5 -142.2(5) . . . . ?
C2 N3 C4 C6 101.3(5) . . . . ?
C2 N3 C4 C7 -17.7(6) . . . . ?
C2 N3 C4 C5A -102.2(9) . . . . ?
C2 N3 C4 C7A 13.8(9) . . . . ?
C2 N3 C4 C6A 140.0(10) . . . . ?
C3 N4 C1 N3 -1.9(4) . . . . ?
C3 N4 C1 N2 -176.8(3) . . . . ?
C3 N4 C8 C9 117.7(4) . . . . ?
C3 N4 C8 C10 0.3(6) . . . . ?
C3 N4 C8 C11 -118.4(4) . . . . ?
C4 N3 C1 N4 -171.1(3) . . . . ?
C4 N3 C1 N2 3.6(6) . . . . ?
C4 N3 C2 C3 172.1(3) . . . . ?
C8 N4 C1 N3 173.7(4) . . . . ?
C8 N4 C1 N2 -1.2(6) . . . . ?
C8 N4 C3 C2 -175.1(4) . . . . ?
C12 P N2 C1 126.7(3) . . . . ?
C12 P N1 C18 11.0(3) . . . . ?
C12 C13 C17 C16 -0.1(5) . . . . ?
C12 C14 C15 C16 -0.2(5) . . . . ?
C13 C12 C14 C15 -0.4(5) . . . . ?
C14 C12 C13 C17 0.6(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C13 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C18 C19 C27 C28 148.0(3) . . . . ?
C18 C19 C27 C29 -88.1(4) . . . . ?
C18 C23 C24 C25 97.3(4) . . . . ?
C18 C23 C24 C26 -139.5(3) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C19 C18 C23 C24 -177.4(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C19 C27 C28 -33.9(4) . . . . ?
C20 C19 C27 C29 90.1(4) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C18 0.0(5) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C22 C23 C24 C25 -79.2(4) . . . . ?
C22 C23 C24 C26 44.0(4) . . . . ?
C23 C18 C19 C20 1.5(4) . . . . ?
C23 C18 C19 C27 179.7(3) . . . . ?
C27 C19 C20 C21 -179.4(3) . . . . ?

_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_aj1809
_database_code_depnum_ccdc_archive 'CCDC 2221975'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H59 N4 P Se'
_chemical_formula_sum            'C45 H59 N4 P Se'
_chemical_formula_weight         765.89
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0131(6)
_cell_length_b                   16.1376(7)
_cell_length_c                   22.0541(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.734(4)
_cell_angle_gamma                90
_cell_volume                     4883.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.966
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_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                7257
_reflns_number_total             11293
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         11293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.075
_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)+(0.0644P)²+0.4873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C43 \\sim C44A-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C45) = Uanis(C44A)
Uanis(C26) = Uanis(C44) = Uanis(C46)
4. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) H43(0.5) H43A(0.5) C44A(0.5) H44D(0.5) H44E(0.5) H44F(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C40(H40), C43(H43), C43(H43A), C25(H25)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C37(H37), C36(H36)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C41(H41A,
 H41B,H41C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F),
 C46(H46A,H46B,H46C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.39933(2) 0.65572(2) 0.70703(2) 0.06829(11) Uani 1 1 d . . . . .
P P 0.27651(3) 0.58305(3) 0.71312(2) 0.04360(13) Uani 1 1 d . . . . .
N3 N 0.43925(11) 0.41505(10) 0.74531(7) 0.0469(4) Uani 1 1 d . . . . .
N4 N 0.41167(11) 0.44721(10) 0.83598(7) 0.0483(4) Uani 1 1 d . . . . .
N2 N 0.29787(11) 0.49852(10) 0.75044(7) 0.0510(4) Uani 1 1 d . . . . .
N1 N 0.20695(11) 0.55247(10) 0.64580(7) 0.0523(4) Uani 1 1 d . . . . .
H1 H 0.211485 0.501255 0.635968 0.063 Uiso 1 1 calc R U . . .
C1 C 0.37851(13) 0.45978(11) 0.77446(8) 0.0434(4) Uani 1 1 d . . . . .
C2 C 0.49106(16) 0.39384(14) 0.84464(10) 0.0610(5) Uani 1 1 d . . . . .
H2 H 0.526324 0.375251 0.882541 0.073 Uiso 1 1 calc R U . . .
C3 C 0.50768(15) 0.37410(14) 0.78950(10) 0.0576(5) Uani 1 1 d . . . . .
H3 H 0.556494 0.339049 0.781731 0.069 Uiso 1 1 calc R U . . .
C4 C 0.42569(15) 0.40420(12) 0.67909(9) 0.0536(5) Uani 1 1 d . . . . .
C5 C 0.34694(18) 0.35600(14) 0.65003(11) 0.0648(6) Uani 1 1 d . . . . .
C6 C 0.3339(2) 0.34748(18) 0.58606(13) 0.0882(9) Uani 1 1 d . . . . .
H6 H 0.281388 0.316847 0.564788 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3966(3) 0.3833(2) 0.55409(13) 0.1003(10) Uani 1 1 d . . . . .
H7 H 0.386262 0.376771 0.511351 0.120 Uiso 1 1 calc R U . . .
C8 C 0.4746(2) 0.42858(18) 0.58393(12) 0.0877(8) Uani 1 1 d . . . . .
H8 H 0.516742 0.452152 0.561225 0.105 Uiso 1 1 calc R U . . .
C9 C 0.49181(18) 0.43999(14) 0.64789(10) 0.0637(6) Uani 1 1 d . . . . .
C10 C 0.58233(19) 0.48537(18) 0.68036(12) 0.0789(7) Uani 1 1 d . . . . .
H10 H 0.571855 0.502937 0.721040 0.095 Uiso 1 1 calc R U . . .
C11 C 0.6049(3) 0.5625(2) 0.64580(16) 0.1096(11) Uani 1 1 d . . . . .
H11A H 0.625948 0.546274 0.608730 0.164 Uiso 1 1 calc R U . . .
H11B H 0.655670 0.593710 0.671783 0.164 Uiso 1 1 calc R U . . .
H11C H 0.547403 0.596084 0.635140 0.164 Uiso 1 1 calc R U . . .
C12 C 0.6702(2) 0.4262(2) 0.69086(15) 0.1069(10) Uani 1 1 d . . . . .
H12A H 0.656203 0.378646 0.713714 0.160 Uiso 1 1 calc R U . . .
H12B H 0.726449 0.454280 0.713840 0.160 Uiso 1 1 calc R U . . .
H12C H 0.682654 0.408787 0.651591 0.160 Uiso 1 1 calc R U . . .
C13 C 0.28180(18) 0.31059(16) 0.68564(13) 0.0771(7) Uani 1 1 d . . . . .
H13 H 0.280107 0.342806 0.723078 0.093 Uiso 1 1 calc R U . . .
C14 C 0.1780(2) 0.3005(3) 0.6507(2) 0.1383(15) Uani 1 1 d . . . . .
H14A H 0.175787 0.260005 0.618520 0.207 Uiso 1 1 calc R U . . .
H14B H 0.154212 0.352550 0.632674 0.207 Uiso 1 1 calc R U . . .
H14C H 0.137913 0.282373 0.678663 0.207 Uiso 1 1 calc R U . . .
C15 C 0.3243(3) 0.2270(2) 0.70589(16) 0.1151(9) Uani 1 1 d . . . . .
H15A H 0.285895 0.200896 0.731892 0.173 Uiso 1 1 calc R U . . .
H15B H 0.390022 0.233649 0.728551 0.173 Uiso 1 1 calc R U . . .
H15C H 0.324210 0.193010 0.670124 0.173 Uiso 1 1 calc R U . . .
C16 C 0.36005(15) 0.47560(13) 0.88258(8) 0.0535(5) Uani 1 1 d . . . . .
C17 C 0.38232(17) 0.55403(14) 0.90824(9) 0.0620(6) Uani 1 1 d . . . . .
C18 C 0.3302(2) 0.57883(18) 0.95234(12) 0.0850(8) Uani 1 1 d . . . . .
H18 H 0.343591 0.629991 0.971597 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2593(2) 0.5294(2) 0.96811(13) 0.0930(9) Uani 1 1 d . . . . .
H19 H 0.224600 0.547949 0.997240 0.112 Uiso 1 1 calc R U . . .
C20 C 0.2391(2) 0.45344(19) 0.94153(12) 0.0818(7) Uani 1 1 d . . . . .
H20 H 0.190678 0.420881 0.952711 0.098 Uiso 1 1 calc R U . . .
C21 C 0.28972(17) 0.42397(15) 0.89800(10) 0.0647(6) Uani 1 1 d . . . . .
C22 C 0.45932(19) 0.60953(15) 0.89080(11) 0.0706(6) Uani 1 1 d . . . . .
H22 H 0.468572 0.591449 0.849966 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4294(3) 0.70026(17) 0.88478(15) 0.0974(9) Uani 1 1 d . . . . .
H23A H 0.365938 0.704927 0.858523 0.146 Uiso 1 1 calc R U . . .
H23B H 0.475672 0.730866 0.867036 0.146 Uiso 1 1 calc R U . . .
H23C H 0.427574 0.722221 0.924988 0.146 Uiso 1 1 calc R U . . .
C24 C 0.5557(3) 0.5971(3) 0.93555(18) 0.1323(14) Uani 1 1 d . . . . .
H24A H 0.549517 0.614235 0.976261 0.198 Uiso 1 1 calc R U . . .
H24B H 0.605133 0.629644 0.922386 0.198 Uiso 1 1 calc R U . . .
H24C H 0.573467 0.539623 0.936343 0.198 Uiso 1 1 calc R U . . .
C28 C 0.19639(15) 0.64375(13) 0.75116(10) 0.0565(5) Uani 1 1 d . . . . .
C29 C 0.1734(2) 0.72441(15) 0.73334(14) 0.0812(7) Uani 1 1 d . . . . .
H29 H 0.195231 0.746348 0.699618 0.097 Uiso 1 1 calc R U . . .
C30 C 0.1184(2) 0.77316(19) 0.76466(19) 0.1050(10) Uani 1 1 d . . . . .
H30 H 0.100979 0.826651 0.751066 0.126 Uiso 1 1 calc R U . . .
C31 C 0.0900(3) 0.7423(2) 0.81560(19) 0.1107(11) Uani 1 1 d . . . . .
H31 H 0.054702 0.775567 0.837574 0.133 Uiso 1 1 calc R U . . .
C32 C 0.1126(3) 0.6632(2) 0.83475(17) 0.1099(11) Uani 1 1 d . . . . .
H32 H 0.092736 0.642605 0.869585 0.132 Uiso 1 1 calc R U . . .
C33 C 0.16570(19) 0.61314(17) 0.80189(12) 0.0787(7) Uani 1 1 d . . . . .
H33 H 0.180285 0.558803 0.814502 0.094 Uiso 1 1 calc R U . . .
C34 C 0.14053(16) 0.60270(13) 0.60274(10) 0.0607(6) Uani 1 1 d . . . . .
C39 C 0.04227(18) 0.60384(16) 0.60854(13) 0.0782(7) Uani 1 1 d . . . . .
C35 C 0.1732(2) 0.64438(16) 0.55538(11) 0.0802(8) Uani 1 1 d . . . . .
C40 C 0.0045(2) 0.55039(19) 0.65413(17) 0.1005(10) Uani 1 1 d . . . . .
H40 H 0.060610 0.534651 0.686379 0.121 Uiso 1 1 calc R U . . .
C38 C -0.0221(3) 0.6522(2) 0.56654(19) 0.1106(12) Uani 1 1 d . . . . .
H38 H -0.087289 0.654690 0.569483 0.133 Uiso 1 1 calc R U . . .
C37 C 0.0085(4) 0.6958(3) 0.52144(19) 0.1315(15) Uani 1 1 d . . . . .
H37 H -0.035750 0.728843 0.494803 0.158 Uiso 1 1 calc R U . . .
C36 C 0.1038(4) 0.6921(2) 0.51442(14) 0.1189(13) Uani 1 1 d . . . . .
H36 H 0.122678 0.721192 0.482417 0.143 Uiso 1 1 calc R U . . .
C42 C -0.0686(3) 0.5939(3) 0.6864(2) 0.1599(18) Uani 1 1 d . . . . .
H42A H -0.039288 0.642815 0.706923 0.240 Uiso 1 1 calc R U . . .
H42B H -0.087070 0.557136 0.716199 0.240 Uiso 1 1 calc R U . . .
H42C H -0.125412 0.609101 0.656126 0.240 Uiso 1 1 calc R U . . .
C41 C -0.0370(4) 0.4708(3) 0.6217(3) 0.189(2) Uani 1 1 d . . . . .
H41A H -0.102742 0.480455 0.599984 0.284 Uiso 1 1 calc R U . . .
H41B H -0.036526 0.427894 0.651860 0.284 Uiso 1 1 calc R U . . .
H41C H 0.002033 0.454098 0.592736 0.284 Uiso 1 1 calc R U . . .
C45 C 0.2711(6) 0.5581(5) 0.4938(4) 0.1151(9) Uani 0.5 1 d . . P A 1
H45A H 0.248871 0.508379 0.510439 0.173 Uiso 0.5 1 calc R U P A 1
H45B H 0.335302 0.549257 0.486015 0.173 Uiso 0.5 1 calc R U P A 1
H45C H 0.227412 0.572142 0.455727 0.173 Uiso 0.5 1 calc R U P A 1
C44 C 0.3247(8) 0.7014(5) 0.5294(4) 0.1306(11) Uani 0.5 1 d D . P A 1
H44A H 0.286451 0.728613 0.493920 0.196 Uiso 0.5 1 calc R U P A 1
H44B H 0.384224 0.681507 0.519393 0.196 Uiso 0.5 1 calc R U P A 1
H44C H 0.339507 0.739820 0.563195 0.196 Uiso 0.5 1 calc R U P A 1
C43 C 0.2741(3) 0.6371(2) 0.54565(13) 0.1065(11) Uani 1 1 d D . . . .
H43 H 0.312719 0.616497 0.584851 0.128 Uiso 0.5 1 calc R U P A 1
H43A H 0.312292 0.603758 0.579131 0.128 Uiso 0.5 1 calc R U P A 2
C44A C 0.2849(6) 0.6038(5) 0.4881(4) 0.1151(9) Uani 0.5 1 d D . P A 2
H44D H 0.245829 0.554675 0.479373 0.173 Uiso 0.5 1 calc R U P A 2
H44E H 0.352093 0.590104 0.489876 0.173 Uiso 0.5 1 calc R U P A 2
H44F H 0.264091 0.643884 0.455990 0.173 Uiso 0.5 1 calc R U P A 2
C46 C 0.3217(8) 0.7391(5) 0.5503(4) 0.1306(11) Uani 0.5 1 d . . P A 2
H46A H 0.291817 0.769671 0.514062 0.196 Uiso 0.5 1 calc R U P A 2
H46B H 0.390919 0.736954 0.552918 0.196 Uiso 0.5 1 calc R U P A 2
H46C H 0.308285 0.766032 0.586481 0.196 Uiso 0.5 1 calc R U P A 2
C25 C 0.2651(2) 0.34017(15) 0.86857(12) 0.0763(7) Uani 1 1 d . . . . .
H25 H 0.308630 0.331070 0.839609 0.092 Uiso 1 1 calc R U . . .
C27 C 0.1616(3) 0.3370(2) 0.83139(18) 0.1156(11) Uani 1 1 d . . . . .
H27A H 0.116765 0.340715 0.858894 0.173 Uiso 1 1 calc R U . . .
H27B H 0.151498 0.285680 0.808938 0.173 Uiso 1 1 calc R U . . .
H27C H 0.150981 0.382464 0.802763 0.173 Uiso 1 1 calc R U . . .
C26 C 0.2845(3) 0.2706(2) 0.91675(18) 0.1306(11) Uani 1 1 d . . . . .
H26A H 0.351401 0.272614 0.938060 0.196 Uiso 1 1 calc R U . . .
H26B H 0.271365 0.218060 0.896411 0.196 Uiso 1 1 calc R U . . .
H26C H 0.242891 0.277660 0.945996 0.196 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
Se P 2.1094(5) . ?
P N2 1.5899(16) . ?
P N1 1.6762(16) . ?
P C28 1.818(2) . ?
N3 C1 1.372(2) . ?
N3 C3 1.388(2) . ?
N3 C4 1.444(2) . ?
N4 C1 1.357(2) . ?
N4 C2 1.389(3) . ?
N4 C16 1.446(3) . ?
N2 C1 1.306(2) . ?
N1 H1 0.8600 . ?
N1 C34 1.437(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.323(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(3) . ?
C4 C9 1.387(3) . ?
C5 C6 1.392(4) . ?
C5 C13 1.510(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C9 C10 1.513(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.526(4) . ?
C10 C12 1.537(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.511(4) . ?
C13 C15 1.506(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.396(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C25 1.509(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.521(4) . ?
C22 C24 1.515(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 C29 1.379(3) . ?
C28 C33 1.370(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.361(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(4) . ?
C33 H33 0.9300 . ?
C34 C39 1.409(4) . ?
C34 C35 1.396(4) . ?
C39 C40 1.500(4) . ?
C39 C38 1.393(4) . ?
C35 C36 1.413(4) . ?
C35 C43 1.478(5) . ?
C40 H40 0.9800 . ?
C40 C42 1.532(5) . ?
C40 C41 1.527(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.357(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.377(6) . ?
C36 H36 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C43 1.708(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.345(8) . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 C44A 1.415(8) . ?
C43 C46 1.771(8) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.515(4) . ?
C25 C26 1.531(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 P Se 116.09(6) . . ?
N2 P N1 102.73(9) . . ?
N2 P C28 106.99(9) . . ?
N1 P Se 116.25(6) . . ?
N1 P C28 105.36(9) . . ?
C28 P Se 108.55(7) . . ?
C1 N3 C3 109.11(15) . . ?
C1 N3 C4 124.83(15) . . ?
C3 N3 C4 125.61(16) . . ?
C1 N4 C2 109.39(16) . . ?
C1 N4 C16 122.96(15) . . ?
C2 N4 C16 126.95(16) . . ?
C1 N2 P 132.62(14) . . ?
P N1 H1 116.5 . . ?
C34 N1 P 126.94(14) . . ?
C34 N1 H1 116.5 . . ?
N4 C1 N3 105.73(15) . . ?
N2 C1 N3 129.06(17) . . ?
N2 C1 N4 124.70(17) . . ?
N4 C2 H2 126.0 . . ?
C3 C2 N4 107.99(18) . . ?
C3 C2 H2 126.0 . . ?
N3 C3 H3 126.1 . . ?
C2 C3 N3 107.77(18) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N3 117.46(19) . . ?
C9 C4 N3 119.16(19) . . ?
C9 C4 C5 123.4(2) . . ?
C4 C5 C13 122.5(2) . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C13 120.7(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.8(2) . . ?
C4 C9 C10 123.2(2) . . ?
C8 C9 C10 119.9(2) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 113.4(2) . . ?
C9 C10 C12 109.8(2) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 109.9(2) . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.6 . . ?
C5 C13 C14 114.1(3) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 C5 110.2(2) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 109.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N4 118.19(19) . . ?
C21 C16 N4 117.88(19) . . ?
C21 C16 C17 123.9(2) . . ?
C16 C17 C22 123.15(19) . . ?
C18 C17 C16 116.0(2) . . ?
C18 C17 C22 120.8(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 116.9(2) . . ?
C16 C21 C25 123.1(2) . . ?
C20 C21 C25 120.0(2) . . ?
C17 C22 H22 107.0 . . ?
C17 C22 C23 113.2(2) . . ?
C17 C22 C24 110.1(2) . . ?
C23 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C24 C22 C23 112.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C28 P 120.50(19) . . ?
C33 C28 P 120.55(17) . . ?
C33 C28 C29 118.6(2) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 N1 117.5(2) . . ?
C35 C34 N1 119.9(2) . . ?
C35 C34 C39 122.5(2) . . ?
C34 C39 C40 122.5(2) . . ?
C38 C39 C34 117.3(3) . . ?
C38 C39 C40 119.9(3) . . ?
C34 C35 C36 116.9(3) . . ?
C34 C35 C43 122.7(2) . . ?
C36 C35 C43 120.3(3) . . ?
C39 C40 H40 107.2 . . ?
C39 C40 C42 114.1(3) . . ?
C39 C40 C41 108.8(3) . . ?
C42 C40 H40 107.2 . . ?
C41 C40 H40 107.2 . . ?
C41 C40 C42 112.1(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38 119.3 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C35 C43 C45 105.2(4) . . ?
C35 C43 H43 105.7 . . ?
C35 C43 H43A 109.0 . . ?
C35 C43 C46 106.2(5) . . ?
C45 C43 H43 105.7 . . ?
C44 C43 C35 123.3(6) . . ?
C44 C43 C45 109.9(5) . . ?
C44 C43 H43 105.7 . . ?
C44A C43 C35 116.1(4) . . ?
C44A C43 H43A 109.0 . . ?
C44A C43 C46 107.3(5) . . ?
C46 C43 H43A 109.0 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C27 111.9(2) . . ?
C21 C25 C26 111.4(2) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.5(3) . . ?
C26 C25 H25 107.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Se P N2 C1 -7.1(2) . . . . ?
Se P N1 C34 -74.27(19) . . . . ?
Se P C28 C29 46.9(2) . . . . ?
Se P C28 C33 -126.6(2) . . . . ?
P N2 C1 N3 -74.9(3) . . . . ?
P N2 C1 N4 114.5(2) . . . . ?
P N1 C34 C39 -93.4(2) . . . . ?
P N1 C34 C35 90.1(2) . . . . ?
P C28 C29 C30 -175.3(2) . . . . ?
P C28 C33 C32 173.3(2) . . . . ?
N3 C4 C5 C6 178.8(2) . . . . ?
N3 C4 C5 C13 -4.8(3) . . . . ?
N3 C4 C9 C8 -179.1(2) . . . . ?
N3 C4 C9 C10 4.4(3) . . . . ?
N4 C2 C3 N3 0.3(3) . . . . ?
N4 C16 C17 C18 179.4(2) . . . . ?
N4 C16 C17 C22 -1.6(3) . . . . ?
N4 C16 C21 C20 -178.2(2) . . . . ?
N4 C16 C21 C25 0.1(3) . . . . ?
N2 P N1 C34 157.84(18) . . . . ?
N2 P C28 C29 172.9(2) . . . . ?
N2 P C28 C33 -0.6(2) . . . . ?
N1 P N2 C1 120.90(19) . . . . ?
N1 P C28 C29 -78.2(2) . . . . ?
N1 P C28 C33 108.2(2) . . . . ?
N1 C34 C39 C40 -4.7(3) . . . . ?
N1 C34 C39 C38 -179.7(2) . . . . ?
N1 C34 C35 C36 179.5(2) . . . . ?
N1 C34 C35 C43 2.2(4) . . . . ?
C1 N3 C3 C2 -1.0(2) . . . . ?
C1 N3 C4 C5 -68.8(3) . . . . ?
C1 N3 C4 C9 112.6(2) . . . . ?
C1 N4 C2 C3 0.6(2) . . . . ?
C1 N4 C16 C17 -91.2(2) . . . . ?
C1 N4 C16 C21 87.3(2) . . . . ?
C2 N4 C1 N3 -1.2(2) . . . . ?
C2 N4 C1 N2 171.26(18) . . . . ?
C2 N4 C16 C17 99.5(2) . . . . ?
C2 N4 C16 C21 -82.0(3) . . . . ?
C3 N3 C1 N4 1.3(2) . . . . ?
C3 N3 C1 N2 -170.66(19) . . . . ?
C3 N3 C4 C5 102.6(2) . . . . ?
C3 N3 C4 C9 -75.9(3) . . . . ?
C4 N3 C1 N4 173.98(17) . . . . ?
C4 N3 C1 N2 2.0(3) . . . . ?
C4 N3 C3 C2 -173.6(2) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C4 C5 C13 C14 149.8(3) . . . . ?
C4 C5 C13 C15 -86.4(3) . . . . ?
C4 C9 C10 C11 -141.0(2) . . . . ?
C4 C9 C10 C12 95.5(3) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C5 C4 C9 C10 -174.0(2) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C5 C13 C14 -33.9(4) . . . . ?
C6 C5 C13 C15 89.9(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C4 -0.8(4) . . . . ?
C7 C8 C9 C10 175.8(3) . . . . ?
C8 C9 C10 C11 42.6(3) . . . . ?
C8 C9 C10 C12 -80.8(3) . . . . ?
C9 C4 C5 C6 -2.7(3) . . . . ?
C9 C4 C5 C13 173.7(2) . . . . ?
C13 C5 C6 C7 -175.1(3) . . . . ?
C16 N4 C1 N3 -172.13(17) . . . . ?
C16 N4 C1 N2 0.3(3) . . . . ?
C16 N4 C2 C3 171.1(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C22 C23 139.7(2) . . . . ?
C16 C17 C22 C24 -93.8(3) . . . . ?
C16 C21 C25 C27 -115.5(3) . . . . ?
C16 C21 C25 C26 118.9(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C16 C21 C25 178.5(2) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C17 C22 C23 -41.3(3) . . . . ?
C18 C17 C22 C24 85.2(3) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C19 C20 C21 C25 -179.2(3) . . . . ?
C20 C21 C25 C27 62.7(3) . . . . ?
C20 C21 C25 C26 -62.9(4) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C21 C16 C17 C22 -180.0(2) . . . . ?
C22 C17 C18 C19 179.3(3) . . . . ?
C28 P N2 C1 -128.43(19) . . . . ?
C28 P N1 C34 46.0(2) . . . . ?
C28 C29 C30 C31 2.8(5) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C28 1.1(5) . . . . ?
C33 C28 C29 C30 -1.7(4) . . . . ?
C34 C39 C40 C42 139.8(3) . . . . ?
C34 C39 C40 C41 -94.3(3) . . . . ?
C34 C39 C38 C37 0.7(5) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C34 C35 C43 C45 92.3(4) . . . . ?
C34 C35 C43 C44 -140.8(5) . . . . ?
C34 C35 C43 C44A 118.6(4) . . . . ?
C34 C35 C43 C46 -122.2(4) . . . . ?
C39 C34 C35 C36 3.1(4) . . . . ?
C39 C34 C35 C43 -174.2(3) . . . . ?
C39 C38 C37 C36 1.8(6) . . . . ?
C35 C34 C39 C40 171.8(3) . . . . ?
C35 C34 C39 C38 -3.2(4) . . . . ?
C40 C39 C38 C37 -174.4(3) . . . . ?
C38 C39 C40 C42 -45.4(4) . . . . ?
C38 C39 C40 C41 80.5(4) . . . . ?
C38 C37 C36 C35 -1.9(6) . . . . ?
C36 C35 C43 C45 -84.9(4) . . . . ?
C36 C35 C43 C44 41.9(6) . . . . ?
C36 C35 C43 C44A -58.6(5) . . . . ?
C36 C35 C43 C46 60.6(4) . . . . ?
C43 C35 C36 C37 176.8(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.500 417.0 75.0 '0.5 Toluene'
2 0.000 0.500 1.000 417.0 75.0 '0.5 Toluene'

_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_aj1945
_database_code_depnum_ccdc_archive 'CCDC 2221981'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H64 Al N4 P Se'
_chemical_formula_sum            'C47 H64 Al N4 P Se'
_chemical_formula_weight         821.93
_chemical_absolute_configuration UNK
_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'
Al Al 0.0645 0.0514 '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'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5605(5)
_cell_length_b                   20.3370(10)
_cell_length_c                   21.8728(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4697.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4380
_cell_measurement_theta_min      2.6900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.923
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                7994
_reflns_number_total             11137
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2767 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.015
_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)+(0.0392P)²+0.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C12(H12), C27(H27), C15(H15), C39(H39), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C32(H32), C10(H10), C47(H47), C33(H33), C34(H34), C43(H43),
 C46(H46), C20(H20), C45(H45), C9(H9), C22(H22), C8(H8), C21(H21), C44(H44)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C28(H28A,H28B,H28C),
 C37(H37A,H37B,H37C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C29(H29A,H29B,
 H29C), C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C40(H40A,
 H40B,H40C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.62287(3) 0.52406(2) 0.72130(2) 0.04754(11) Uani 1 1 d . . . . .
P P 0.42690(8) 0.53615(4) 0.71179(3) 0.03303(19) Uani 1 1 d . . . . .
Al1 Al 0.27780(9) 0.59837(5) 0.63041(4) 0.0392(2) Uani 1 1 d . . . . .
N3 N 0.4613(2) 0.72464(12) 0.71196(11) 0.0367(6) Uani 1 1 d . . . . .
N1 N 0.3561(2) 0.51731(12) 0.64724(10) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.3760(2) 0.61559(12) 0.70667(10) 0.0320(6) Uani 1 1 d . . . . .
N4 N 0.4436(3) 0.67419(12) 0.79847(11) 0.0378(7) Uani 1 1 d . . . . .
C30 C 0.4636(3) 0.74509(16) 0.64779(13) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.4238(3) 0.66662(15) 0.73733(13) 0.0320(7) Uani 1 1 d . . . . .
C6 C 0.3664(4) 0.45396(15) 0.61770(14) 0.0410(8) Uani 1 1 d . . . . .
C2 C 0.5048(4) 0.76663(18) 0.75650(15) 0.0494(9) Uani 1 1 d . . . . .
H2 H 0.535229 0.809053 0.750516 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4703(4) 0.43990(17) 0.57914(15) 0.0466(9) Uani 1 1 d . . . . .
C31 C 0.3634(3) 0.78406(16) 0.62704(15) 0.0433(8) Uani 1 1 d . . . . .
C18 C 0.3918(4) 0.63678(16) 0.84928(13) 0.0441(9) Uani 1 1 d . . . . .
C3 C 0.4953(4) 0.73559(18) 0.80943(15) 0.0515(10) Uani 1 1 d . . . . .
H3 H 0.519278 0.752124 0.847348 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5728(3) 0.73224(16) 0.61444(14) 0.0411(8) Uani 1 1 d . . . . .
C4 C 0.3228(4) 0.63334(19) 0.55006(16) 0.0581(11) Uani 1 1 d . . . . .
H4A H 0.413229 0.634052 0.545863 0.087 Uiso 1 1 calc R U . . .
H4B H 0.290226 0.677206 0.546057 0.087 Uiso 1 1 calc R U . . .
H4C H 0.286881 0.605932 0.518805 0.087 Uiso 1 1 calc R U . . .
C32 C 0.3802(4) 0.81249(19) 0.56938(16) 0.0567(10) Uani 1 1 d . . . . .
H32 H 0.317230 0.839609 0.553629 0.068 Uiso 1 1 calc R U . . .
C42 C 0.3443(3) 0.49472(15) 0.77360(14) 0.0395(8) Uani 1 1 d . . . . .
C10 C 0.4774(5) 0.3780(2) 0.55181(16) 0.0627(12) Uani 1 1 d . . . . .
H10 H 0.546940 0.367824 0.527456 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2702(4) 0.40688(18) 0.62492(16) 0.0513(10) Uani 1 1 d . . . . .
C19 C 0.4739(4) 0.60022(17) 0.88580(14) 0.0496(9) Uani 1 1 d . . . . .
C36 C 0.6799(3) 0.69028(18) 0.63903(16) 0.0494(9) Uani 1 1 d . . . . .
H36 H 0.643031 0.660202 0.669174 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5694(4) 0.4896(2) 0.56147(15) 0.0550(10) Uani 1 1 d . . . . .
H12 H 0.558017 0.528439 0.587362 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6153(4) 0.59634(19) 0.87512(16) 0.0603(10) Uani 1 1 d . . . . .
H27 H 0.631151 0.607389 0.832182 0.072 Uiso 1 1 calc R U . . .
C47 C 0.4020(4) 0.44322(17) 0.80492(15) 0.0518(10) Uani 1 1 d . . . . .
H47 H 0.485017 0.431612 0.795679 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1506(4) 0.4209(2) 0.65986(18) 0.0638(11) Uani 1 1 d . . . . .
H15 H 0.161613 0.462935 0.681067 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2443(3) 0.79591(18) 0.66342(17) 0.0499(9) Uani 1 1 d . . . . .
H39 H 0.236956 0.759994 0.693076 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2648(4) 0.6471(2) 0.86377(16) 0.0584(11) Uani 1 1 d . . . . .
C33 C 0.4866(4) 0.8014(2) 0.53582(17) 0.0611(11) Uani 1 1 d . . . . .
H33 H 0.494916 0.821269 0.497746 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5814(4) 0.76158(19) 0.55684(16) 0.0548(10) Uani 1 1 d . . . . .
H34 H 0.652290 0.753986 0.532599 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2203(4) 0.51052(18) 0.78781(17) 0.0581(10) Uani 1 1 d . . . . .
H43 H 0.180112 0.544537 0.767055 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5494(4) 0.5107(2) 0.49451(17) 0.0718(12) Uani 1 1 d . . . . .
H14A H 0.563755 0.473775 0.468049 0.108 Uiso 1 1 calc R U . . .
H14B H 0.607720 0.545250 0.484477 0.108 Uiso 1 1 calc R U . . .
H14C H 0.464222 0.526203 0.489293 0.108 Uiso 1 1 calc R U . . .
C46 C 0.3370(5) 0.4093(2) 0.84953(18) 0.0700(13) Uani 1 1 d . . . . .
H46 H 0.376516 0.375052 0.870250 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4201(5) 0.5694(2) 0.93676(17) 0.0716(14) Uani 1 1 d . . . . .
H20 H 0.470629 0.543321 0.961764 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0964(4) 0.6088(2) 0.6487(2) 0.0682(12) Uani 1 1 d . . . . .
H5A H 0.047721 0.599542 0.612610 0.102 Uiso 1 1 calc R U . . .
H5B H 0.080343 0.653142 0.661652 0.102 Uiso 1 1 calc R U . . .
H5C H 0.072646 0.578910 0.680610 0.102 Uiso 1 1 calc R U . . .
C45 C 0.2147(6) 0.4257(2) 0.86357(19) 0.0768(15) Uani 1 1 d . . . . .
H45 H 0.171630 0.402771 0.893929 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6705(5) 0.5280(2) 0.88688(19) 0.0851(15) Uani 1 1 d . . . . .
H28A H 0.671177 0.519465 0.930035 0.128 Uiso 1 1 calc R U . . .
H28B H 0.755508 0.526171 0.871381 0.128 Uiso 1 1 calc R U . . .
H28C H 0.619606 0.495586 0.866600 0.128 Uiso 1 1 calc R U . . .
C37 C 0.7422(4) 0.6484(2) 0.5904(2) 0.0742(13) Uani 1 1 d . . . . .
H37A H 0.678522 0.624074 0.568711 0.111 Uiso 1 1 calc R U . . .
H37B H 0.800270 0.618317 0.609368 0.111 Uiso 1 1 calc R U . . .
H37C H 0.787228 0.676125 0.562376 0.111 Uiso 1 1 calc R U . . .
C9 C 0.3853(6) 0.3321(2) 0.55992(19) 0.0760(14) Uani 1 1 d . . . . .
H9 H 0.392076 0.291171 0.541283 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7050(4) 0.4646(3) 0.5705(2) 0.0844(15) Uani 1 1 d . . . . .
H13A H 0.716127 0.450970 0.612216 0.127 Uiso 1 1 calc R U . . .
H13B H 0.763710 0.499227 0.561265 0.127 Uiso 1 1 calc R U . . .
H13C H 0.720062 0.427975 0.543833 0.127 Uiso 1 1 calc R U . . .
C22 C 0.2175(5) 0.6153(2) 0.91506(19) 0.0793(14) Uani 1 1 d . . . . .
H22 H 0.132642 0.620193 0.925519 0.095 Uiso 1 1 calc R U . . .
C8 C 0.2840(5) 0.3463(2) 0.5951(2) 0.0677(13) Uani 1 1 d . . . . .
H8 H 0.221067 0.314661 0.599790 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1226(5) 0.3679(2) 0.7085(2) 0.0890(15) Uani 1 1 d . . . . .
H17A H 0.109891 0.326261 0.688738 0.133 Uiso 1 1 calc R U . . .
H17B H 0.047729 0.379711 0.730765 0.133 Uiso 1 1 calc R U . . .
H17C H 0.192933 0.364769 0.736145 0.133 Uiso 1 1 calc R U . . .
C21 C 0.2950(6) 0.5768(2) 0.95044(18) 0.0787(15) Uani 1 1 d . . . . .
H21 H 0.261595 0.555355 0.984354 0.094 Uiso 1 1 calc R U . . .
C44 C 0.1554(4) 0.4762(2) 0.83265(19) 0.0753(13) Uani 1 1 d . . . . .
H44 H 0.072113 0.487142 0.841902 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6865(5) 0.6465(2) 0.9147(2) 0.0862(15) Uani 1 1 d . . . . .
H29A H 0.665098 0.690251 0.901771 0.129 Uiso 1 1 calc R U . . .
H29B H 0.776099 0.639915 0.910390 0.129 Uiso 1 1 calc R U . . .
H29C H 0.662967 0.640857 0.956786 0.129 Uiso 1 1 calc R U . . .
C16 C 0.0373(5) 0.4278(3) 0.6164(2) 0.0984(17) Uani 1 1 d . . . . .
H16A H 0.051786 0.463784 0.588956 0.148 Uiso 1 1 calc R U . . .
H16B H -0.038061 0.435897 0.639777 0.148 Uiso 1 1 calc R U . . .
H16C H 0.027338 0.387904 0.593424 0.148 Uiso 1 1 calc R U . . .
C38 C 0.7782(5) 0.7313(3) 0.6722(3) 0.0990(18) Uani 1 1 d . . . . .
H38A H 0.843852 0.703104 0.687553 0.148 Uiso 1 1 calc R U . . .
H38B H 0.738937 0.754059 0.705621 0.148 Uiso 1 1 calc R U . . .
H38C H 0.814205 0.762665 0.644365 0.148 Uiso 1 1 calc R U . . .
C41 C 0.1245(4) 0.7949(2) 0.6243(2) 0.0803(13) Uani 1 1 d . . . . .
H41A H 0.120890 0.834054 0.599853 0.120 Uiso 1 1 calc R U . . .
H41B H 0.051442 0.792878 0.650319 0.120 Uiso 1 1 calc R U . . .
H41C H 0.125918 0.757038 0.598036 0.120 Uiso 1 1 calc R U . . .
C24 C 0.1800(5) 0.6946(3) 0.8288(2) 0.0854(16) Uani 1 1 d . . . . .
H24 H 0.215029 0.699248 0.787562 0.102 Uiso 1 1 calc R U . . .
C40 C 0.2504(5) 0.8597(2) 0.6995(2) 0.0861(15) Uani 1 1 d . . . . .
H40A H 0.319921 0.857851 0.727738 0.129 Uiso 1 1 calc R U . . .
H40B H 0.172766 0.865635 0.721680 0.129 Uiso 1 1 calc R U . . .
H40C H 0.262360 0.895880 0.671931 0.129 Uiso 1 1 calc R U . . .
C25 C 0.0446(5) 0.6715(3) 0.8224(3) 0.122(2) Uani 1 1 d . . . . .
H25A H 0.043729 0.626442 0.809281 0.183 Uiso 1 1 calc R U . . .
H25B H 0.001584 0.698203 0.792818 0.183 Uiso 1 1 calc R U . . .
H25C H 0.002410 0.675075 0.861187 0.183 Uiso 1 1 calc R U . . .
C26 C 0.1835(6) 0.7633(3) 0.8593(3) 0.127(2) Uani 1 1 d . . . . .
H26A H 0.139705 0.794374 0.833976 0.190 Uiso 1 1 calc R U . . .
H26B H 0.269895 0.776970 0.864374 0.190 Uiso 1 1 calc R U . . .
H26C H 0.143107 0.761107 0.898610 0.190 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
Se P 2.0945(8) . ?
P Al1 2.6923(12) . ?
P N1 1.643(2) . ?
P N2 1.706(2) . ?
P C42 1.816(3) . ?
Al1 N1 1.881(3) . ?
Al1 N2 1.995(2) . ?
Al1 C4 1.954(4) . ?
Al1 C5 1.968(4) . ?
N3 C30 1.464(4) . ?
N3 C1 1.363(4) . ?
N3 C2 1.375(4) . ?
N1 C6 1.445(4) . ?
N2 C1 1.335(4) . ?
N4 C1 1.362(4) . ?
N4 C18 1.454(4) . ?
N4 C3 1.384(4) . ?
C30 C31 1.398(5) . ?
C30 C35 1.389(5) . ?
C6 C11 1.413(5) . ?
C6 C7 1.405(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.322(5) . ?
C11 C10 1.396(5) . ?
C11 C12 1.505(5) . ?
C31 C32 1.399(5) . ?
C31 C39 1.508(5) . ?
C18 C19 1.394(5) . ?
C18 C23 1.394(6) . ?
C3 H3 0.9300 . ?
C35 C36 1.516(5) . ?
C35 C34 1.397(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.361(6) . ?
C42 C47 1.392(5) . ?
C42 C43 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.359(7) . ?
C7 C15 1.503(6) . ?
C7 C8 1.402(6) . ?
C19 C27 1.514(6) . ?
C19 C20 1.400(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.513(5) . ?
C36 C38 1.517(6) . ?
C12 H12 0.9800 . ?
C12 C14 1.541(5) . ?
C12 C13 1.532(6) . ?
C27 H27 0.9800 . ?
C27 C28 1.528(5) . ?
C27 C29 1.536(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.378(5) . ?
C15 H15 0.9800 . ?
C15 C17 1.542(5) . ?
C15 C16 1.534(6) . ?
C39 H39 0.9800 . ?
C39 C41 1.527(6) . ?
C39 C40 1.520(6) . ?
C23 C22 1.388(6) . ?
C23 C24 1.522(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.385(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.368(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.380(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.349(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.373(7) . ?
C8 H8 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21 0.9300 . ?
C44 H44 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.513(8) . ?
C24 C26 1.548(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
Se P Al1 134.32(4) . . ?
N1 P Se 120.52(9) . . ?
N1 P Al1 43.55(9) . . ?
N1 P N2 91.20(12) . . ?
N1 P C42 108.24(14) . . ?
N2 P Se 115.39(10) . . ?
N2 P Al1 47.73(8) . . ?
N2 P C42 109.69(13) . . ?
C42 P Se 110.25(11) . . ?
C42 P Al1 115.43(11) . . ?
N1 Al1 P 37.01(7) . . ?
N1 Al1 N2 76.21(10) . . ?
N1 Al1 C4 112.84(15) . . ?
N1 Al1 C5 118.88(15) . . ?
N2 Al1 P 39.26(7) . . ?
C4 Al1 P 128.57(14) . . ?
C4 Al1 N2 124.17(15) . . ?
C4 Al1 C5 112.29(18) . . ?
C5 Al1 P 119.08(13) . . ?
C5 Al1 N2 108.52(16) . . ?
C1 N3 C30 129.9(3) . . ?
C1 N3 C2 110.3(3) . . ?
C2 N3 C30 119.8(3) . . ?
P N1 Al1 99.43(13) . . ?
C6 N1 P 123.9(2) . . ?
C6 N1 Al1 136.64(19) . . ?
P N2 Al1 93.00(11) . . ?
C1 N2 P 125.8(2) . . ?
C1 N2 Al1 138.8(2) . . ?
C1 N4 C18 129.3(3) . . ?
C1 N4 C3 109.4(3) . . ?
C3 N4 C18 119.2(2) . . ?
C31 C30 N3 117.4(3) . . ?
C35 C30 N3 117.7(3) . . ?
C35 C30 C31 124.4(3) . . ?
N2 C1 N3 125.3(3) . . ?
N2 C1 N4 129.7(3) . . ?
N4 C1 N3 104.9(3) . . ?
C11 C6 N1 120.4(3) . . ?
C7 C6 N1 120.2(3) . . ?
C7 C6 C11 119.4(3) . . ?
N3 C2 H2 126.3 . . ?
C3 C2 N3 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
C6 C11 C12 123.9(3) . . ?
C10 C11 C6 118.7(4) . . ?
C10 C11 C12 117.3(4) . . ?
C30 C31 C32 115.5(3) . . ?
C30 C31 C39 123.4(3) . . ?
C32 C31 C39 121.0(3) . . ?
C19 C18 N4 118.9(3) . . ?
C23 C18 N4 117.2(3) . . ?
C23 C18 C19 123.3(3) . . ?
N4 C3 H3 126.0 . . ?
C2 C3 N4 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
C30 C35 C36 122.6(3) . . ?
C30 C35 C34 116.6(3) . . ?
C34 C35 C36 120.8(3) . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.3 . . ?
C47 C42 P 120.3(3) . . ?
C43 C42 P 120.9(3) . . ?
C43 C42 C47 118.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C6 C7 C15 122.4(3) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C15 119.4(4) . . ?
C18 C19 C27 123.6(3) . . ?
C18 C19 C20 116.3(4) . . ?
C20 C19 C27 120.0(4) . . ?
C35 C36 H36 107.1 . . ?
C35 C36 C38 111.8(3) . . ?
C37 C36 C35 113.1(3) . . ?
C37 C36 H36 107.1 . . ?
C37 C36 C38 110.4(4) . . ?
C38 C36 H36 107.1 . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C14 109.6(3) . . ?
C11 C12 C13 113.2(4) . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 110.1(3) . . ?
C19 C27 H27 107.7 . . ?
C19 C27 C28 113.4(4) . . ?
C19 C27 C29 111.2(3) . . ?
C28 C27 H27 107.7 . . ?
C28 C27 C29 108.8(3) . . ?
C29 C27 H27 107.7 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
C7 C15 H15 107.8 . . ?
C7 C15 C17 112.3(4) . . ?
C7 C15 C16 111.0(4) . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.0(4) . . ?
C31 C39 H39 107.2 . . ?
C31 C39 C41 113.1(3) . . ?
C31 C39 C40 112.0(3) . . ?
C41 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C40 C39 C41 109.8(4) . . ?
C18 C23 C24 123.2(3) . . ?
C22 C23 C18 117.4(4) . . ?
C22 C23 C24 119.3(4) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.7 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(4) . . ?
C9 C8 H8 118.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C26 110.0(4) . . ?
C25 C24 C23 113.9(5) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 110.1(4) . . ?
C26 C24 H24 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Se P N1 Al1 -123.86(9) . . . . ?
Se P N1 C6 54.2(3) . . . . ?
Se P N2 Al1 127.86(8) . . . . ?
Se P N2 C1 -37.4(3) . . . . ?
Se P C42 C47 -23.1(3) . . . . ?
Se P C42 C43 161.3(3) . . . . ?
P Al1 N1 C6 -177.7(4) . . . . ?
P N1 C6 C11 -84.0(3) . . . . ?
P N1 C6 C7 98.9(3) . . . . ?
P N2 C1 N3 129.1(3) . . . . ?
P N2 C1 N4 -52.5(5) . . . . ?
P C42 C47 C46 -176.4(3) . . . . ?
P C42 C43 C44 176.3(3) . . . . ?
Al1 P N1 C6 178.1(3) . . . . ?
Al1 P N2 C1 -165.2(3) . . . . ?
Al1 P C42 C47 157.1(2) . . . . ?
Al1 P C42 C43 -18.5(3) . . . . ?
Al1 N1 C6 C11 93.3(4) . . . . ?
Al1 N1 C6 C7 -83.8(4) . . . . ?
Al1 N2 C1 N3 -28.2(5) . . . . ?
Al1 N2 C1 N4 150.2(3) . . . . ?
N3 C30 C31 C32 168.7(3) . . . . ?
N3 C30 C31 C39 -11.0(5) . . . . ?
N3 C30 C35 C36 8.7(5) . . . . ?
N3 C30 C35 C34 -169.7(3) . . . . ?
N3 C2 C3 N4 -1.0(5) . . . . ?
N1 P N2 Al1 2.96(12) . . . . ?
N1 P N2 C1 -162.3(3) . . . . ?
N1 P C42 C47 110.6(3) . . . . ?
N1 P C42 C43 -65.0(3) . . . . ?
N1 C6 C11 C10 179.5(3) . . . . ?
N1 C6 C11 C12 -5.6(5) . . . . ?
N1 C6 C7 C15 3.6(5) . . . . ?
N1 C6 C7 C8 179.7(3) . . . . ?
N2 P N1 Al1 -3.18(13) . . . . ?
N2 P N1 C6 174.9(3) . . . . ?
N2 P C42 C47 -151.2(3) . . . . ?
N2 P C42 C43 33.1(3) . . . . ?
N2 Al1 N1 P 2.80(12) . . . . ?
N2 Al1 N1 C6 -174.9(3) . . . . ?
N4 C18 C19 C27 -0.9(5) . . . . ?
N4 C18 C19 C20 175.2(3) . . . . ?
N4 C18 C23 C22 -175.2(3) . . . . ?
N4 C18 C23 C24 0.6(6) . . . . ?
C30 N3 C1 N2 -2.3(5) . . . . ?
C30 N3 C1 N4 179.0(3) . . . . ?
C30 N3 C2 C3 -178.3(3) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C30 C31 C39 C41 -139.6(4) . . . . ?
C30 C31 C39 C40 95.7(4) . . . . ?
C30 C35 C36 C37 143.7(4) . . . . ?
C30 C35 C36 C38 -91.0(4) . . . . ?
C30 C35 C34 C33 0.8(5) . . . . ?
C1 N3 C30 C31 99.2(4) . . . . ?
C1 N3 C30 C35 -89.5(4) . . . . ?
C1 N3 C2 C3 0.2(4) . . . . ?
C1 N4 C18 C19 115.5(4) . . . . ?
C1 N4 C18 C23 -73.4(4) . . . . ?
C1 N4 C3 C2 1.6(4) . . . . ?
C6 C11 C10 C9 2.1(5) . . . . ?
C6 C11 C12 C14 -106.1(4) . . . . ?
C6 C11 C12 C13 130.5(3) . . . . ?
C6 C7 C15 C17 -128.7(4) . . . . ?
C6 C7 C15 C16 107.8(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C2 N3 C30 C31 -82.7(4) . . . . ?
C2 N3 C30 C35 88.6(4) . . . . ?
C2 N3 C1 N2 179.5(3) . . . . ?
C2 N3 C1 N4 0.8(4) . . . . ?
C11 C6 C7 C15 -173.6(3) . . . . ?
C11 C6 C7 C8 2.5(5) . . . . ?
C11 C10 C9 C8 0.0(6) . . . . ?
C31 C30 C35 C36 179.3(3) . . . . ?
C31 C30 C35 C34 1.0(5) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C18 N4 C1 N3 161.9(3) . . . . ?
C18 N4 C1 N2 -16.7(6) . . . . ?
C18 N4 C3 C2 -163.7(3) . . . . ?
C18 C19 C27 C28 -141.5(3) . . . . ?
C18 C19 C27 C29 95.4(4) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C18 C23 C22 C21 1.7(6) . . . . ?
C18 C23 C24 C25 144.1(4) . . . . ?
C18 C23 C24 C26 -91.8(5) . . . . ?
C3 N4 C1 N3 -1.4(4) . . . . ?
C3 N4 C1 N2 179.9(3) . . . . ?
C3 N4 C18 C19 -82.5(4) . . . . ?
C3 N4 C18 C23 88.6(4) . . . . ?
C35 C30 C31 C32 -1.9(5) . . . . ?
C35 C30 C31 C39 178.4(3) . . . . ?
C4 Al1 N1 P 124.41(17) . . . . ?
C4 Al1 N1 C6 -53.3(4) . . . . ?
C32 C31 C39 C41 40.7(5) . . . . ?
C32 C31 C39 C40 -84.0(5) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C42 P N1 Al1 108.03(15) . . . . ?
C42 P N1 C6 -73.9(3) . . . . ?
C42 P N2 Al1 -106.92(13) . . . . ?
C42 P N2 C1 87.8(3) . . . . ?
C42 C47 C46 C45 0.2(6) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C10 C11 C12 C14 68.9(4) . . . . ?
C10 C11 C12 C13 -54.5(4) . . . . ?
C10 C9 C8 C7 -0.9(6) . . . . ?
C7 C6 C11 C10 -3.3(5) . . . . ?
C7 C6 C11 C12 171.6(3) . . . . ?
C19 C18 C23 C22 -4.6(6) . . . . ?
C19 C18 C23 C24 171.2(4) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C36 C35 C34 C33 -177.6(3) . . . . ?
C12 C11 C10 C9 -173.2(3) . . . . ?
C27 C19 C20 C21 174.2(4) . . . . ?
C47 C42 C43 C44 0.6(5) . . . . ?
C47 C46 C45 C44 0.4(7) . . . . ?
C15 C7 C8 C9 175.8(4) . . . . ?
C39 C31 C32 C33 -179.1(4) . . . . ?
C23 C18 C19 C27 -171.4(4) . . . . ?
C23 C18 C19 C20 4.7(5) . . . . ?
C23 C22 C21 C20 0.8(7) . . . . ?
C34 C35 C36 C37 -38.1(5) . . . . ?
C34 C35 C36 C38 87.2(5) . . . . ?
C43 C42 C47 C46 -0.7(5) . . . . ?
C46 C45 C44 C43 -0.5(7) . . . . ?
C20 C19 C27 C28 42.5(5) . . . . ?
C20 C19 C27 C29 -80.5(4) . . . . ?
C5 Al1 N1 P -100.97(19) . . . . ?
C5 Al1 N1 C6 81.3(4) . . . . ?
C22 C23 C24 C25 -40.2(6) . . . . ?
C22 C23 C24 C26 83.9(6) . . . . ?
C8 C7 C15 C17 55.3(5) . . . . ?
C8 C7 C15 C16 -68.2(5) . . . . ?
C24 C23 C22 C21 -174.3(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_5a
_database_code_depnum_ccdc_archive 'CCDC 2221980'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C47 H64 Al N4 P S'
_chemical_formula_sum            'C47 H64 Al N4 P S'
_chemical_formula_weight         775.080
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.6056(4)
_cell_length_b                   20.2557(7)
_cell_length_c                   21.7565(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4673.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13696
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.0330
_cell_measurement_theta_min      2.8550
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1673.925
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44544
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9848
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.68
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.971
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                8465
_reflns_number_total             10061
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2044
_refine_diff_density_min         -0.2470
_refine_diff_density_rms         0.0397
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_d_res_high            0.7829
_refine_ls_d_res_low             7.5939
_refine_ls_goodness_of_fit_ref   1.0220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.0220
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0905
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C15(H15), C12(H12), C36(H36), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C21(H21), C20(H20), C22(H22), C47(H47), C43(H43), C10(H10),
 C34(H34), C45(H45), C9(H9), C8(H8), C46(H46), C44(H44), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C4(H4a,H4b,H4c), C14(H14a,H14b,H14c), C25(H25a,H25b,H25c),
 C13(H13a,H13b,H13c), C17(H17a,H17b,H17c), C37(H37a,H37b,H37c), C38(H38a,H38b,
 H38c), C28(H28a,H28b,H28c), C26(H26a,H26b,H26c), C29(H29a,H29b,H29c), C16(H16a,
 H16b,H16c), C41(H41a,H41b,H41c), C40(H40a,H40b,H40c)
;
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_refinement_flags_posn
P1 P 0.57728(4) 0.46545(2) 0.286039(19) 0.03309(10) Uani 1.000000 .
S1 S 0.39667(4) 0.47748(3) 0.27743(2) 0.04804(13) Uani 1.000000 .
Al1 Al 0.72461(5) 0.40247(3) 0.36784(2) 0.03814(13) Uani 1.000000 .
N2 N 0.62589(12) 0.38544(7) 0.29158(6) 0.0322(3) Uani 1.000000 .
N1 N 0.64937(12) 0.48461(7) 0.35067(6) 0.0342(3) Uani 1.000000 .
N3 N 0.53667(13) 0.27693(7) 0.28736(6) 0.0364(3) Uani 1.000000 .
N4 N 0.55253(14) 0.32715(7) 0.20004(6) 0.0385(3) Uani 1.000000 .
C1 C 0.57485(15) 0.33451(8) 0.26142(7) 0.0314(3) Uani 1.000000 .
C6 C 0.64075(18) 0.54805(8) 0.37981(8) 0.0400(4) Uani 1.000000 .
C18 C 0.53508(16) 0.25711(9) 0.35159(8) 0.0372(4) Uani 1.000000 .
C42 C 0.65990(18) 0.50660(9) 0.22374(8) 0.0414(4) Uani 1.000000 .
C30 C 0.6016(2) 0.36501(9) 0.14860(8) 0.0442(4) Uani 1.000000 .
C19 C 0.42626(17) 0.27070(9) 0.38553(8) 0.0417(4) Uani 1.000000 .
C11 C 0.53736(19) 0.56336(10) 0.41839(8) 0.0463(5) Uani 1.000000 .
C27 C 0.31956(18) 0.31259(10) 0.36071(10) 0.0501(5) Uani 1.000000 .
H27 H 0.35492(18) 0.34102(10) 0.32859(10) 0.0601(6) Uiso 1.000000 R
C2 C 0.4893(2) 0.23507(10) 0.24286(9) 0.0493(5) Uani 1.000000 .
H2 H 0.4572(2) 0.19291(10) 0.24925(9) 0.0592(6) Uiso 1.000000 R
C5 C 0.6797(2) 0.36905(11) 0.44942(9) 0.0556(5) Uani 1.000000 .
H5a H 0.7124(12) 0.3983(4) 0.48030(9) 0.0835(8) Uiso 1.000000 GR
H5b H 0.5896(2) 0.3667(7) 0.4530(3) 0.0835(8) Uiso 1.000000 GR
H5c H 0.7151(12) 0.3258(3) 0.4549(3) 0.0835(8) Uiso 1.000000 GR
C35 C 0.5187(2) 0.40268(10) 0.11353(8) 0.0519(5) Uani 1.000000 .
C3 C 0.4982(2) 0.26609(10) 0.18939(9) 0.0519(5) Uani 1.000000 .
H3 H 0.4724(2) 0.24973(10) 0.15147(9) 0.0623(6) Uiso 1.000000 R
C24 C 0.75251(18) 0.20531(10) 0.33553(10) 0.0508(5) Uani 1.000000 .
H24 H 0.76148(18) 0.24214(10) 0.30665(10) 0.0609(6) Uiso 1.000000 R
C21 C 0.5120(2) 0.20192(12) 0.46540(9) 0.0607(6) Uani 1.000000 .
H21 H 0.5033(2) 0.18233(12) 0.50383(9) 0.0728(7) Uiso 1.000000 R
C20 C 0.4185(2) 0.24212(10) 0.44355(9) 0.0527(5) Uani 1.000000 .
H20 H 0.3484(2) 0.25051(10) 0.46798(9) 0.0632(6) Uiso 1.000000 R
C23 C 0.63432(17) 0.21804(9) 0.37276(9) 0.0440(4) Uani 1.000000 .
C15 C 0.8573(2) 0.57932(12) 0.33798(10) 0.0627(6) Uani 1.000000 .
H15 H 0.8449(2) 0.53728(12) 0.31652(10) 0.0753(7) Uiso 1.000000 R
C22 C 0.6188(2) 0.19015(11) 0.43114(10) 0.0567(5) Uani 1.000000 .
H22 H 0.6817(2) 0.16316(11) 0.44707(10) 0.0681(6) Uiso 1.000000 R
C12 C 0.43635(19) 0.51451(11) 0.43518(9) 0.0534(5) Uani 1.000000 .
H12 H 0.44853(19) 0.47487(11) 0.41005(9) 0.0641(6) Uiso 1.000000 R
C36 C 0.3793(2) 0.40644(11) 0.12583(10) 0.0633(6) Uani 1.000000 .
H36 H 0.3653(2) 0.39469(11) 0.16899(10) 0.0759(7) Uiso 1.000000 R
C7 C 0.7390(2) 0.59426(10) 0.37335(9) 0.0518(5) Uani 1.000000 .
C47 C 0.6028(2) 0.55816(10) 0.19243(9) 0.0557(6) Uani 1.000000 .
H47 H 0.5201(2) 0.56970(10) 0.20168(9) 0.0668(7) Uiso 1.000000 R
C43 C 0.7827(2) 0.49056(10) 0.20930(9) 0.0566(5) Uani 1.000000 .
H43 H 0.8225(2) 0.45620(10) 0.22997(9) 0.0679(6) Uiso 1.000000 R
C31 C 0.7276(2) 0.35485(12) 0.13299(9) 0.0604(6) Uani 1.000000 .
C10 C 0.5320(3) 0.62513(11) 0.44609(9) 0.0621(6) Uani 1.000000 .
H10 H 0.4628(3) 0.63579(11) 0.47040(9) 0.0745(8) Uiso 1.000000 R
C34 C 0.5705(3) 0.43420(12) 0.06185(10) 0.0747(8) Uani 1.000000 .
H34 H 0.5190(3) 0.46038(12) 0.03729(10) 0.0896(9) Uiso 1.000000 R
C4 C 0.90487(19) 0.38988(13) 0.34901(12) 0.0700(7) Uani 1.000000 .
H4a H 0.9323(5) 0.4236(5) 0.3210(6) 0.1050(10) Uiso 1.000000 GR
H4b H 0.9531(3) 0.3926(8) 0.38627(17) 0.1050(10) Uiso 1.000000 GR
H4c H 0.9170(3) 0.3473(4) 0.3305(7) 0.1050(10) Uiso 1.000000 GR
C14 C 0.4503(3) 0.49474(14) 0.50306(10) 0.0713(7) Uani 1.000000 .
H14a H 0.5356(5) 0.4812(9) 0.5108(2) 0.1069(10) Uiso 1.000000 GR
H14b H 0.4299(17) 0.5318(3) 0.52872(10) 0.1069(10) Uiso 1.000000 GR
H14c H 0.3941(13) 0.4589(6) 0.5121(2) 0.1069(10) Uiso 1.000000 GR
C45 C 0.7884(4) 0.57624(12) 0.13365(11) 0.0807(9) Uani 1.000000 .
H45 H 0.8315(4) 0.59952(12) 0.10337(11) 0.0968(10) Uiso 1.000000 R
C9 C 0.6257(3) 0.67042(12) 0.43851(11) 0.0740(8) Uani 1.000000 .
H9 H 0.6199(3) 0.71154(12) 0.45732(11) 0.0888(9) Uiso 1.000000 R
C25 C 0.8714(2) 0.20385(14) 0.37472(14) 0.0790(8) Uani 1.000000 .
H25a H 0.8727(9) 0.2417(5) 0.4012(6) 0.1185(11) Uiso 1.000000 GR
H25b H 0.8722(9) 0.1644(5) 0.3991(7) 0.1185(11) Uiso 1.000000 GR
H25c H 0.9442(2) 0.2045(10) 0.34853(14) 0.1185(11) Uiso 1.000000 GR
C8 C 0.7268(3) 0.65533(11) 0.40358(11) 0.0688(7) Uani 1.000000 .
H8 H 0.7907(3) 0.68642(11) 0.39934(11) 0.0825(8) Uiso 1.000000 R
C46 C 0.6677(3) 0.59259(12) 0.14758(11) 0.0728(7) Uani 1.000000 .
H46 H 0.6284(3) 0.62709(12) 0.12687(11) 0.0874(9) Uiso 1.000000 R
C44 C 0.8477(3) 0.52522(13) 0.16420(12) 0.0779(7) Uani 1.000000 .
H44 H 0.9305(3) 0.51411(13) 0.15467(12) 0.0935(9) Uiso 1.000000 R
C13 C 0.3031(2) 0.54092(15) 0.42288(13) 0.0821(8) Uani 1.000000 .
H13a H 0.2869(7) 0.5781(6) 0.4491(7) 0.1232(12) Uiso 1.000000 GR
H13b H 0.2964(6) 0.5544(9) 0.3807(3) 0.1232(12) Uiso 1.000000 GR
H13c H 0.2425(3) 0.5068(4) 0.4311(9) 0.1232(12) Uiso 1.000000 GR
C17 C 0.8855(3) 0.63239(15) 0.28944(12) 0.0899(9) Uani 1.000000 .
H17a H 0.8184(11) 0.6335(8) 0.2598(6) 0.1348(13) Uiso 1.000000 GR
H17b H 0.892(2) 0.6747(2) 0.30907(19) 0.1348(13) Uiso 1.000000 GR
H17c H 0.9634(12) 0.6222(6) 0.2691(7) 0.1348(13) Uiso 1.000000 GR
C37 C 0.3255(3) 0.47565(13) 0.11546(13) 0.0884(9) Uani 1.000000 .
H37a H 0.3746(13) 0.50724(18) 0.1381(8) 0.1327(14) Uiso 1.000000 GR
H37b H 0.3286(19) 0.4861(4) 0.07245(19) 0.1327(14) Uiso 1.000000 GR
H37c H 0.2397(7) 0.4770(3) 0.1294(9) 0.1327(14) Uiso 1.000000 GR
C32 C 0.7722(3) 0.38734(14) 0.08117(11) 0.0806(8) Uani 1.000000 .
H32 H 0.8559(3) 0.38197(14) 0.06951(11) 0.0967(9) Uiso 1.000000 R
C38 C 0.3052(3) 0.35762(14) 0.08602(14) 0.0919(9) Uani 1.000000 .
H38a H 0.3266(16) 0.3641(8) 0.04359(18) 0.1379(14) Uiso 1.000000 GR
H38b H 0.3260(17) 0.31330(14) 0.0979(7) 0.1379(14) Uiso 1.000000 GR
H38c H 0.2165(3) 0.3648(8) 0.0916(8) 0.1379(14) Uiso 1.000000 GR
C33 C 0.6949(3) 0.42721(14) 0.04691(11) 0.0856(9) Uani 1.000000 .
H33 H 0.7275(3) 0.44970(14) 0.01319(11) 0.1027(11) Uiso 1.000000 R
C28 C 0.2612(2) 0.35691(13) 0.40826(12) 0.0726(7) Uani 1.000000 .
H28a H 0.2139(14) 0.33077(16) 0.4369(5) 0.1089(10) Uiso 1.000000 GR
H28b H 0.3265(2) 0.3803(7) 0.4297(6) 0.1089(10) Uiso 1.000000 GR
H28c H 0.2061(13) 0.3879(6) 0.38851(15) 0.1089(10) Uiso 1.000000 GR
C26 C 0.7427(2) 0.14269(13) 0.29750(14) 0.0823(8) Uani 1.000000 .
H26a H 0.732(2) 0.10547(18) 0.32430(15) 0.1235(12) Uiso 1.000000 GR
H26b H 0.6717(12) 0.1459(4) 0.2703(7) 0.1235(12) Uiso 1.000000 GR
H26c H 0.8184(9) 0.1371(6) 0.2739(8) 0.1235(12) Uiso 1.000000 GR
C39 C 0.8118(3) 0.30600(16) 0.16625(12) 0.0840(9) Uani 1.000000 .
H39 H 0.7795(3) 0.30118(16) 0.20821(12) 0.1008(10) Uiso 1.000000 R
C29 C 0.2188(3) 0.27016(16) 0.33090(18) 0.1057(12) Uani 1.000000 .
H29a H 0.1857(18) 0.2397(9) 0.3606(4) 0.1585(17) Uiso 1.000000 GR
H29b H 0.1520(13) 0.29785(19) 0.3160(11) 0.1585(17) Uiso 1.000000 GR
H29c H 0.2549(7) 0.2461(10) 0.2972(8) 0.1585(17) Uiso 1.000000 GR
C16 C 0.9696(3) 0.57116(18) 0.38180(14) 0.0979(10) Uani 1.000000 .
H16a H 0.9798(14) 0.6107(5) 0.4056(8) 0.1468(15) Uiso 1.000000 GR
H16b H 0.9545(10) 0.5345(7) 0.4088(7) 0.1468(15) Uiso 1.000000 GR
H16c H 1.0448(5) 0.5632(12) 0.35839(15) 0.1468(15) Uiso 1.000000 GR
C41 C 0.9496(3) 0.3292(2) 0.17079(18) 0.1241(13) Uani 1.000000 .
H41a H 0.9864(9) 0.3302(14) 0.1305(2) 0.186(2) Uiso 1.000000 GR
H41b H 0.9522(3) 0.3727(6) 0.1883(13) 0.186(2) Uiso 1.000000 GR
H41c H 0.9962(7) 0.2993(9) 0.1964(11) 0.186(2) Uiso 1.000000 GR
C40 C 0.8045(4) 0.23798(16) 0.1351(2) 0.1288(14) Uani 1.000000 .
H40a H 0.7178(4) 0.2254(7) 0.1305(14) 0.193(2) Uiso 1.000000 GR
H40b H 0.844(3) 0.2402(4) 0.0954(7) 0.193(2) Uiso 1.000000 GR
H40c H 0.847(3) 0.2059(4) 0.1600(8) 0.193(2) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9400(6) . ?
P1 N2 1.7049(14) . ?
P1 N1 1.6470(13) . ?
P1 C42 1.8164(18) . ?
Al1 N2 1.9920(14) . ?
Al1 N1 1.8826(14) . ?
Al1 C5 1.958(2) . ?
Al1 C4 1.972(2) . ?
N2 C1 1.337(2) . ?
N1 C6 1.436(2) . ?
N3 C1 1.357(2) . ?
N3 C18 1.454(2) . ?
N3 C2 1.381(2) . ?
N4 C1 1.364(2) . ?
N4 C30 1.453(2) . ?
N4 C3 1.384(2) . ?
C6 C11 1.415(3) . ?
C6 C7 1.408(3) . ?
C18 C19 1.398(2) . ?
C18 C23 1.395(3) . ?
C42 C47 1.386(3) . ?
C42 C43 1.379(3) . ?
C30 C35 1.391(3) . ?
C30 C31 1.394(3) . ?
C19 C27 1.514(3) . ?
C19 C20 1.391(3) . ?
C11 C12 1.503(3) . ?
C11 C10 1.390(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.503(3) . ?
C27 C29 1.517(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.326(3) . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?
C35 C36 1.504(3) . ?
C35 C34 1.405(3) . ?
C3 H3 0.9300 . ?
C24 H24 0.9800 . ?
C24 C23 1.515(3) . ?
C24 C25 1.522(3) . ?
C24 C26 1.518(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.368(3) . ?
C21 C22 1.376(3) . ?
C20 H20 0.9300 . ?
C23 C22 1.400(3) . ?
C15 H15 0.9800 . ?
C15 C7 1.503(3) . ?
C15 C17 1.536(3) . ?
C15 C16 1.534(3) . ?
C22 H22 0.9300 . ?
C12 H12 0.9800 . ?
C12 C14 1.537(3) . ?
C12 C13 1.535(3) . ?
C36 H36 0.9800 . ?
C36 C37 1.530(3) . ?
C36 C38 1.532(3) . ?
C7 C8 1.407(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.383(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(3) . ?
C31 C32 1.389(3) . ?
C31 C39 1.517(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.367(4) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C45 H45 0.9300 . ?
C45 C46 1.357(4) . ?
C45 C44 1.380(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.350(4) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C8 H8 0.9300 . ?
C46 H46 0.9300 . ?
C44 H44 0.9300 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.371(4) . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C33 H33 0.9300 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C39 H39 0.9800 . ?
C39 C41 1.538(4) . ?
C39 C40 1.537(4) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 S1 115.14(5) . . ?
N1 P1 S1 120.74(5) . . ?
N1 P1 N2 91.33(7) . . ?
C42 P1 S1 110.28(6) . . ?
C42 P1 N2 110.06(7) . . ?
C42 P1 N1 107.76(8) . . ?
N1 Al1 N2 76.41(6) . . ?
C5 Al1 N2 124.55(8) . . ?
C5 Al1 N1 112.47(8) . . ?
C4 Al1 N2 108.31(9) . . ?
C4 Al1 N1 118.95(9) . . ?
C4 Al1 C5 112.30(10) . . ?
Al1 N2 P1 93.05(6) . . ?
C1 N2 P1 125.20(11) . . ?
C1 N2 Al1 139.03(11) . . ?
Al1 N1 P1 99.09(7) . . ?
C6 N1 P1 123.93(11) . . ?
C6 N1 Al1 136.92(11) . . ?
C18 N3 C1 129.81(14) . . ?
C2 N3 C1 110.14(14) . . ?
C2 N3 C18 119.99(15) . . ?
C30 N4 C1 129.36(15) . . ?
C3 N4 C1 109.49(14) . . ?
C3 N4 C30 119.45(14) . . ?
N3 C1 N2 125.43(14) . . ?
N4 C1 N2 129.39(15) . . ?
N4 C1 N3 105.15(14) . . ?
C11 C6 N1 120.48(16) . . ?
C7 C6 N1 120.26(17) . . ?
C7 C6 C11 119.14(17) . . ?
C19 C18 N3 117.58(15) . . ?
C23 C18 N3 117.73(15) . . ?
C23 C18 C19 124.07(16) . . ?
C47 C42 P1 120.11(16) . . ?
C43 C42 P1 121.17(14) . . ?
C43 C42 C47 118.57(19) . . ?
C35 C30 N4 119.07(18) . . ?
C31 C30 N4 116.92(17) . . ?
C31 C30 C35 123.54(18) . . ?
C27 C19 C18 122.63(15) . . ?
C20 C19 C18 116.50(18) . . ?
C20 C19 C27 120.85(18) . . ?
C12 C11 C6 123.50(17) . . ?
C10 C11 C6 119.1(2) . . ?
C10 C11 C12 117.25(19) . . ?
H27 C27 C19 107.31(10) . . ?
C28 C27 C19 113.38(18) . . ?
C28 C27 H27 107.31(13) . . ?
C29 C27 C19 111.19(18) . . ?
C29 C27 H27 107.31(18) . . ?
C29 C27 C28 110.1(2) . . ?
H2 C2 N3 126.31(10) . . ?
C3 C2 N3 107.37(17) . . ?
C3 C2 H2 126.31(12) . . ?
H5a C5 Al1 109.5 . . ?
H5b C5 Al1 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 Al1 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
C36 C35 C30 123.41(19) . . ?
C34 C35 C30 116.2(2) . . ?
C34 C35 C36 120.2(2) . . ?
C2 C3 N4 107.82(16) . . ?
H3 C3 N4 126.09(10) . . ?
H3 C3 C2 126.09(12) . . ?
C23 C24 H24 107.07(10) . . ?
C25 C24 H24 107.07(13) . . ?
C25 C24 C23 112.89(19) . . ?
C26 C24 H24 107.07(14) . . ?
C26 C24 C23 112.15(17) . . ?
C26 C24 C25 110.2(2) . . ?
C20 C21 H21 119.64(12) . . ?
C22 C21 H21 119.64(12) . . ?
C22 C21 C20 120.73(18) . . ?
C21 C20 C19 121.34(19) . . ?
H20 C20 C19 119.33(12) . . ?
H20 C20 C21 119.33(12) . . ?
C24 C23 C18 122.97(16) . . ?
C22 C23 C18 116.08(18) . . ?
C22 C23 C24 120.94(18) . . ?
C7 C15 H15 107.86(12) . . ?
C17 C15 H15 107.86(14) . . ?
C17 C15 C7 111.9(2) . . ?
C16 C15 H15 107.86(17) . . ?
C16 C15 C7 110.58(19) . . ?
C16 C15 C17 110.6(2) . . ?
C23 C22 C21 121.24(19) . . ?
H22 C22 C21 119.38(12) . . ?
H22 C22 C23 119.38(12) . . ?
H12 C12 C11 108.04(10) . . ?
C14 C12 C11 109.66(17) . . ?
C14 C12 H12 108.04(13) . . ?
C13 C12 C11 112.6(2) . . ?
C13 C12 H12 108.04(13) . . ?
C13 C12 C14 110.29(19) . . ?
H36 C36 C35 107.89(11) . . ?
C37 C36 C35 112.7(2) . . ?
C37 C36 H36 107.89(15) . . ?
C38 C36 C35 111.8(2) . . ?
C38 C36 H36 107.89(15) . . ?
C38 C36 C37 108.47(19) . . ?
C15 C7 C6 122.36(18) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C15 119.5(2) . . ?
H47 C47 C42 119.68(13) . . ?
C46 C47 C42 120.6(2) . . ?
C46 C47 H47 119.68(16) . . ?
H43 C43 C42 119.66(11) . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.66(15) . . ?
C32 C31 C30 117.0(2) . . ?
C39 C31 C30 123.01(19) . . ?
C39 C31 C32 119.7(2) . . ?
H10 C10 C11 119.20(15) . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.20(15) . . ?
H34 C34 C35 119.31(16) . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.31(15) . . ?
H4a C4 Al1 109.5 . . ?
H4b C4 Al1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 Al1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C46 C45 H45 119.84(15) . . ?
C44 C45 H45 119.84(17) . . ?
C44 C45 C46 120.3(2) . . ?
H9 C9 C10 120.16(15) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.16(15) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C9 C8 C7 122.4(2) . . ?
H8 C8 C7 118.82(15) . . ?
H8 C8 C9 118.82(15) . . ?
C45 C46 C47 120.3(2) . . ?
H46 C46 C47 119.87(16) . . ?
H46 C46 C45 119.87(15) . . ?
C45 C44 C43 119.5(3) . . ?
H44 C44 C43 120.23(15) . . ?
H44 C44 C45 120.23(17) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H32 C32 C31 119.44(17) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.44(17) . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C32 C33 C34 120.6(2) . . ?
H33 C33 C34 119.70(15) . . ?
H33 C33 C32 119.70(17) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H39 C39 C31 107.65(12) . . ?
C41 C39 C31 113.0(3) . . ?
C41 C39 H39 107.65(18) . . ?
C40 C39 C31 110.2(3) . . ?
C40 C39 H39 107.65(18) . . ?
C40 C39 C41 110.5(3) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?

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
P1 N2 C1 N3 -129.30(13) . . . . ?
P1 N2 C1 N4 52.58(15) . . . . ?
P1 N1 C6 C11 83.19(14) . . . . ?
P1 N1 C6 C7 -100.76(14) . . . . ?
P1 C42 C47 C46 175.87(16) . . . . ?
P1 C42 C43 C44 -175.85(18) . . . . ?
Al1 N2 C1 N3 26.42(18) . . . . ?
Al1 N2 C1 N4 -151.70(16) . . . . ?
Al1 N1 C6 C11 -93.30(17) . . . . ?
Al1 N1 C6 C7 82.76(18) . . . . ?
N2 C1 N3 C18 3.2(2) . . . . ?
N2 C1 N3 C2 -179.57(17) . . . . ?
N2 C1 N4 C30 15.1(2) . . . . ?
N2 C1 N4 C3 179.9(2) . . . . ?
N1 C6 C11 C12 4.47(19) . . . . ?
N1 C6 C11 C10 179.77(16) . . . . ?
N1 C6 C7 C15 -1.83(19) . . . . ?
N1 C6 C7 C8 -179.06(17) . . . . ?
N3 C1 N4 C30 -163.28(13) . . . . ?
N3 C1 N4 C3 1.53(16) . . . . ?
N3 C18 C19 C27 -8.37(19) . . . . ?
N3 C18 C19 C20 169.94(16) . . . . ?
N3 C18 C23 C24 10.61(19) . . . . ?
N3 C18 C23 C22 -168.93(17) . . . . ?
N3 C2 C3 N4 0.74(18) . . . . ?
N4 C30 C35 C36 -0.2(2) . . . . ?
N4 C30 C35 C34 -175.49(17) . . . . ?
N4 C30 C31 C32 175.49(19) . . . . ?
N4 C30 C31 C39 1.2(2) . . . . ?
C6 C11 C12 C14 108.76(19) . . . . ?
C6 C11 C12 C13 -128.03(19) . . . . ?
C6 C11 C10 C9 -2.1(2) . . . . ?
C6 C7 C15 C17 127.6(2) . . . . ?
C6 C7 C15 C16 -108.6(2) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C18 C19 C27 C28 -141.8(2) . . . . ?
C18 C19 C27 C29 93.6(2) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C18 C23 C24 C25 142.0(2) . . . . ?
C18 C23 C24 C26 -92.7(2) . . . . ?
C18 C23 C22 C21 -0.9(2) . . . . ?
C42 C47 C46 C45 -0.0(2) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C30 C35 C36 C37 141.9(2) . . . . ?
C30 C35 C36 C38 -95.6(2) . . . . ?
C30 C35 C34 C33 0.8(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C30 C31 C39 C41 -145.6(3) . . . . ?
C30 C31 C39 C40 90.3(3) . . . . ?
C19 C20 C21 C22 2.0(2) . . . . ?
C11 C10 C9 C8 -0.3(2) . . . . ?
C35 C34 C33 C32 2.0(3) . . . . ?
C24 C23 C22 C21 179.5(2) . . . . ?
C15 C7 C8 C9 -176.7(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C47 C46 C45 C44 -0.1(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C31 C32 C33 C34 -2.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
