#------------------------------------------------------------------------------
#$Date: 2023-03-16 02:02:40 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712639.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_7712639
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 Se'
_chemical_formula_sum            'C39 H47 N4 P Se'
_chemical_formula_weight         681.73
_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   mixed
_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                94.188(2)
_cell_angle_beta                 101.343(2)
_cell_angle_gamma                104.459(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5632(2)
_cell_length_b                   12.1933(3)
_cell_length_c                   18.6985(4)
_cell_measurement_reflns_used    13022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9520
_cell_measurement_theta_min      3.0070
_cell_volume                     1838.21(8)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_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
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_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
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_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_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0502
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6021
_reflns_number_total             8478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00038a2.cif
_cod_data_source_block           3b
_cod_database_code               7712639
_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.
;
_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)
;
_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
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 . . . .
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'
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_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_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) . . . . ?
