#------------------------------------------------------------------------------
#$Date: 2023-03-16 02:02:40 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712638
loop_
_publ_author_name
'Karmakar, Himadri'
'Kumar, Ravi'
'Sharma, Jyoti'
'Bag, Jayanta'
'Pal, Kuntal'
'Panda, Tarun K.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 N^N vs. N^E (E = S or Se) coordination behavior of
 imino-phosphanamidinate chalcogenide ligands towards aluminum alkyls:
 efficient hydroboration catalysis of nitriles, alkynes, and alkenes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00038a
_journal_year                    2023
_chemical_formula_moiety
'C45 H59 N4 P S, 0.25[C6H14], 0.25[C6H14], 0.5[C7H8]'
_chemical_formula_sum            'C51.5 H70 N4 P S'
_chemical_formula_weight         808.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-16
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2250(6)
_cell_length_b                   24.0393(10)
_cell_length_c                   25.4474(10)
_cell_measurement_reflns_used    24701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9650
_cell_measurement_theta_min      2.8450
_cell_volume                     9925.4(7)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_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
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.031
_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_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0566
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7253
_reflns_number_total             10252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00038a2.cif
_cod_data_source_block           2a
_cod_original_formula_sum        'C51.50 H70 N4 P S'
_cod_database_code               7712638
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
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'
