#------------------------------------------------------------------------------
#$Date: 2023-03-16 02:02:40 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712641.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_7712641
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         'C39 H47 N4 P S'
_chemical_formula_sum            'C39 H47 N4 P S'
_chemical_formula_weight         634.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.52(3)
_cell_angle_beta                 100.34(2)
_cell_angle_gamma                105.00(3)
_cell_formula_units_Z            2
_cell_length_a                   8.446(6)
_cell_length_b                   12.251(9)
_cell_length_c                   18.836(15)
_cell_measurement_reflns_used    27080
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.102
_cell_measurement_theta_min      2.180
_cell_volume                     1836(2)
_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)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_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
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_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
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.053
_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_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0667
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4701
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00038a2.cif
_cod_data_source_block           3a
_cod_database_code               7712641
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.949
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.21888(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
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 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_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_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) . . . . ?
