#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:38:30 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715744.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_7715744
loop_
_publ_author_name
'George, Tanner'
'Masuda, Jason D.'
_publ_section_title
;
 Contrasting a series of bidentate amido phosphine oxide, sulfide, or
 selenide ligands and complexes of dimethyl aluminum and indium.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8823
_journal_page_last               8834
_journal_paper_doi               10.1039/d4dt00662c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H32 N P Se'
_chemical_formula_sum            'C27 H32 N P Se'
_chemical_formula_weight         480.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.7547(14)
_cell_length_b                   21.8166(12)
_cell_length_c                   17.7353(9)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    125
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.41
_cell_volume                     9811.9(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.126
_diffrn_reflns_theta_min         1.231
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8477.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       Shard
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         25247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+3.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15961
_reflns_number_total             25247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00662c2.cif
_cod_data_source_block           2019_05_07_jdm_tgimpph2se_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7715739--7715750.cif.'
_cod_database_code               7715744
_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.
;
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.856
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C37(H37), C40(H40), C64(H64), C67(H67), C91(H91), C94(H94)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C28(H28A,H28B), C55(H55A,H55B), C82(H82A,H82B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C62(H62), C71(H71), C72(H72),
  C73(H73), C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C87(H87), C88(H88), C89(H89), C98(H98), C99(H99), C100(H100),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C57(H57A,H57B,H57C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.38583(2) 1.24044(2) 0.26220(2) 0.03138(7) Uani 1 1 d . . . . .
P1 P 0.31045(2) 1.26312(3) 0.20161(3) 0.01819(13) Uani 1 1 d . . . . .
N1 N 0.26701(7) 1.13219(8) 0.10406(10) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.26170(9) 1.20253(10) 0.20465(13) 0.0199(5) Uani 1 1 d . . . . .
H1A H 0.256055 1.197663 0.258131 0.024 Uiso 1 1 calc R U . . .
H1B H 0.227768 1.215378 0.173416 0.024 Uiso 1 1 calc R U . . .
C2 C 0.27735(8) 1.14104(10) 0.17570(13) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.30446(10) 1.09659(11) 0.23477(13) 0.0270(6) Uani 1 1 d . . . . .
H3A H 0.337576 1.114558 0.261134 0.040 Uiso 1 1 calc R U . . .
H3B H 0.311950 1.058442 0.209527 0.040 Uiso 1 1 calc R U . . .
H3C H 0.281492 1.087857 0.272059 0.040 Uiso 1 1 calc R U . . .
C4 C 0.28073(9) 1.07626(10) 0.07102(12) 0.0183(5) Uani 1 1 d . . . . .
C5 C 0.33209(9) 1.06841(10) 0.05579(12) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.34214(10) 1.01532(11) 0.01723(13) 0.0258(6) Uani 1 1 d . . . . .
H6 H 0.376420 1.008941 0.005798 0.031 Uiso 1 1 calc R U . . .
C7 C 0.30386(10) 0.97190(11) -0.00475(13) 0.0281(6) Uani 1 1 d . . . . .
H7 H 0.311948 0.935955 -0.030631 0.034 Uiso 1 1 calc R U . . .
C8 C 0.25347(10) 0.98043(11) 0.01077(13) 0.0267(6) Uani 1 1 d . . . . .
H8 H 0.227310 0.950026 -0.004338 0.032 Uiso 1 1 calc R U . . .
C9 C 0.24059(9) 1.03302(10) 0.04826(12) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.37425(9) 1.11701(11) 0.07683(13) 0.0237(5) Uani 1 1 d . . . . .
H10 H 0.364704 1.141586 0.120007 0.028 Uiso 1 1 calc R U . . .
C11 C 0.42917(10) 1.09045(13) 0.10382(16) 0.0379(7) Uani 1 1 d . . . . .
H11A H 0.441274 1.069892 0.060906 0.057 Uiso 1 1 calc R U . . .
H11B H 0.427856 1.060814 0.144963 0.057 Uiso 1 1 calc R U . . .
H11C H 0.453654 1.123593 0.122912 0.057 Uiso 1 1 calc R U . . .
C12 C 0.37482(10) 1.16037(11) 0.00987(14) 0.0307(6) Uani 1 1 d . . . . .
H12A H 0.382525 1.137201 -0.034218 0.046 Uiso 1 1 calc R U . . .
H12B H 0.402015 1.191688 0.024330 0.046 Uiso 1 1 calc R U . . .
H12C H 0.340291 1.180161 -0.003666 0.046 Uiso 1 1 calc R U . . .
C13 C 0.18540(9) 1.04521(11) 0.06286(14) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.188883 1.064760 0.114496 0.033 Uiso 1 1 calc R U . . .
C14 C 0.15184(11) 0.98756(13) 0.06437(17) 0.0446(8) Uani 1 1 d . . . . .
H14A H 0.118411 0.998447 0.080151 0.067 Uiso 1 1 calc R U . . .
H14B H 0.170838 0.958052 0.100772 0.067 Uiso 1 1 calc R U . . .
H14C H 0.144773 0.969245 0.013143 0.067 Uiso 1 1 calc R U . . .
C15 C 0.15735(11) 1.09112(13) 0.00469(17) 0.0460(8) Uani 1 1 d . . . . .
H15A H 0.152128 1.072905 -0.046595 0.069 Uiso 1 1 calc R U . . .
H15B H 0.178863 1.128238 0.005442 0.069 Uiso 1 1 calc R U . . .
H15C H 0.123048 1.101688 0.017858 0.069 Uiso 1 1 calc R U . . .
C16 C 0.28148(9) 1.32886(10) 0.24200(13) 0.0190(5) Uani 1 1 d . . . . .
C17 C 0.29062(10) 1.33692(12) 0.32082(14) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.311699 1.308138 0.352755 0.040 Uiso 1 1 calc R U . . .
C18 C 0.26930(11) 1.38655(12) 0.35332(15) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.275668 1.391700 0.407343 0.046 Uiso 1 1 calc R U . . .
C19 C 0.23868(10) 1.42864(11) 0.30690(15) 0.0299(6) Uani 1 1 d . . . . .
H19 H 0.224087 1.462799 0.329054 0.036 Uiso 1 1 calc R U . . .
C20 C 0.22937(9) 1.42103(11) 0.22872(14) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.208256 1.449908 0.196991 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25061(9) 1.37154(10) 0.19614(13) 0.0215(5) Uani 1 1 d . . . . .
H21 H 0.244096 1.366630 0.142087 0.026 Uiso 1 1 calc R U . . .
C22 C 0.30948(9) 1.28182(10) 0.10172(13) 0.0196(5) Uani 1 1 d . . . . .
C23 C 0.35456(9) 1.30720(11) 0.08116(14) 0.0252(5) Uani 1 1 d . . . . .
H23 H 0.385335 1.312637 0.118762 0.030 Uiso 1 1 calc R U . . .
C24 C 0.35475(11) 1.32452(12) 0.00639(15) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.385615 1.341973 -0.007258 0.039 Uiso 1 1 calc R U . . .
C25 C 0.31033(11) 1.31657(11) -0.04858(15) 0.0324(6) Uani 1 1 d . . . . .
H25 H 0.310707 1.328349 -0.100054 0.039 Uiso 1 1 calc R U . . .
C26 C 0.26536(10) 1.29157(11) -0.02902(14) 0.0293(6) Uani 1 1 d . . . . .
H26 H 0.234688 1.286533 -0.066926 0.035 Uiso 1 1 calc R U . . .
C27 C 0.26479(9) 1.27377(11) 0.04588(13) 0.0245(5) Uani 1 1 d . . . . .
H27 H 0.233897 1.256062 0.059105 0.029 Uiso 1 1 calc R U . . .
Se2 Se 0.37937(2) 0.69734(2) 0.46471(2) 0.02742(7) Uani 1 1 d . . . . .
P2 P 0.44230(2) 0.73841(3) 0.54006(3) 0.01688(12) Uani 1 1 d . . . . .
N2 N 0.49090(7) 0.62839(8) 0.68145(10) 0.0173(4) Uani 1 1 d . . . . .
C28 C 0.49866(9) 0.68739(10) 0.57088(13) 0.0202(5) Uani 1 1 d . . . . .
H28A H 0.514580 0.676929 0.525607 0.024 Uiso 1 1 calc R U . . .
H28B H 0.525494 0.710066 0.607108 0.024 Uiso 1 1 calc R U . . .
C29 C 0.48606(8) 0.62861(10) 0.60869(13) 0.0182(5) Uani 1 1 d . . . . .
C30 C 0.46996(11) 0.57562(11) 0.55607(13) 0.0292(6) Uani 1 1 d . . . . .
H30A H 0.441740 0.588543 0.514665 0.044 Uiso 1 1 calc R U . . .
H30B H 0.457261 0.542085 0.584813 0.044 Uiso 1 1 calc R U . . .
H30C H 0.500336 0.561584 0.534311 0.044 Uiso 1 1 calc R U . . .
C31 C 0.48236(9) 0.57309(10) 0.72044(12) 0.0170(5) Uani 1 1 d . . . . .
C32 C 0.43573(9) 0.56765(10) 0.75080(12) 0.0196(5) Uani 1 1 d . . . . .
C33 C 0.42835(10) 0.51435(11) 0.79086(13) 0.0254(5) Uani 1 1 d . . . . .
H33 H 0.396517 0.509114 0.810277 0.030 Uiso 1 1 calc R U . . .
C34 C 0.46626(10) 0.46893(11) 0.80300(13) 0.0262(6) Uani 1 1 d . . . . .
H34 H 0.460264 0.432693 0.829913 0.031 Uiso 1 1 calc R U . . .
C35 C 0.51298(10) 0.47650(10) 0.77578(13) 0.0229(5) Uani 1 1 d . . . . .
H35 H 0.539379 0.445708 0.785612 0.027 Uiso 1 1 calc R U . . .
C36 C 0.52210(9) 0.52841(10) 0.73418(13) 0.0211(5) Uani 1 1 d . . . . .
C37 C 0.39523(9) 0.61871(11) 0.74017(13) 0.0242(5) Uani 1 1 d . . . . .
H37 H 0.414078 0.657659 0.732405 0.029 Uiso 1 1 calc R U . . .
C38 C 0.35400(10) 0.60765(13) 0.66819(15) 0.0359(7) Uani 1 1 d . . . . .
H38A H 0.371470 0.605556 0.623405 0.054 Uiso 1 1 calc R U . . .
H38B H 0.328468 0.641375 0.661692 0.054 Uiso 1 1 calc R U . . .
H38C H 0.335641 0.568939 0.673382 0.054 Uiso 1 1 calc R U . . .
C39 C 0.36848(10) 0.62758(13) 0.80957(15) 0.0370(7) Uani 1 1 d . . . . .
H39A H 0.344142 0.593519 0.812695 0.055 Uiso 1 1 calc R U . . .
H39B H 0.348847 0.666265 0.804450 0.055 Uiso 1 1 calc R U . . .
H39C H 0.395267 0.628650 0.856174 0.055 Uiso 1 1 calc R U . . .
C40 C 0.57426(10) 0.53591(12) 0.70637(15) 0.0308(6) Uani 1 1 d . . . . .
H40 H 0.572092 0.573588 0.673862 0.037 Uiso 1 1 calc R U . . .
C41 C 0.58610(11) 0.48168(15) 0.65821(17) 0.0519(9) Uani 1 1 d . . . . .
H41A H 0.593018 0.445266 0.690771 0.078 Uiso 1 1 calc R U . . .
H41B H 0.617157 0.490851 0.635198 0.078 Uiso 1 1 calc R U . . .
H41C H 0.555756 0.473982 0.617633 0.078 Uiso 1 1 calc R U . . .
C42 C 0.61954(11) 0.54415(15) 0.77370(18) 0.0520(9) Uani 1 1 d . . . . .
H42A H 0.612539 0.579841 0.803947 0.078 Uiso 1 1 calc R U . . .
H42B H 0.652531 0.550468 0.754370 0.078 Uiso 1 1 calc R U . . .
H42C H 0.622598 0.507427 0.805997 0.078 Uiso 1 1 calc R U . . .
C43 C 0.47219(8) 0.80106(10) 0.49554(12) 0.0187(5) Uani 1 1 d . . . . .
C44 C 0.48468(9) 0.79101(11) 0.42303(13) 0.0243(5) Uani 1 1 d . . . . .
H44 H 0.477757 0.752184 0.399136 0.029 Uiso 1 1 calc R U . . .
C45 C 0.50696(9) 0.83693(11) 0.38576(14) 0.0275(6) Uani 1 1 d . . . . .
H45 H 0.515296 0.829614 0.336432 0.033 Uiso 1 1 calc R U . . .
C46 C 0.51716(9) 0.89344(12) 0.41997(14) 0.0281(6) Uani 1 1 d . . . . .
H46 H 0.532540 0.925045 0.394295 0.034 Uiso 1 1 calc R U . . .
C47 C 0.50497(9) 0.90399(11) 0.49168(14) 0.0268(6) Uani 1 1 d . . . . .
H47 H 0.512036 0.942922 0.515225 0.032 Uiso 1 1 calc R U . . .
C48 C 0.48252(9) 0.85820(10) 0.52947(13) 0.0219(5) Uani 1 1 d . . . . .
H48 H 0.474152 0.865858 0.578704 0.026 Uiso 1 1 calc R U . . .
C49 C 0.42348(9) 0.76727(10) 0.62678(12) 0.0181(5) Uani 1 1 d . . . . .
C50 C 0.46129(10) 0.78655(11) 0.68853(13) 0.0255(5) Uani 1 1 d . . . . .
H50 H 0.497751 0.783557 0.686063 0.031 Uiso 1 1 calc R U . . .
C51 C 0.44539(12) 0.81000(11) 0.75317(14) 0.0335(6) Uani 1 1 d . . . . .
H51 H 0.471098 0.823535 0.794917 0.040 Uiso 1 1 calc R U . . .
C52 C 0.39273(12) 0.81395(12) 0.75775(15) 0.0374(7) Uani 1 1 d . . . . .
H52 H 0.382336 0.830283 0.802491 0.045 Uiso 1 1 calc R U . . .
C53 C 0.35501(11) 0.79436(12) 0.69779(15) 0.0346(6) Uani 1 1 d . . . . .
H53 H 0.318682 0.796435 0.701397 0.042 Uiso 1 1 calc R U . . .
C54 C 0.37044(9) 0.77156(10) 0.63207(14) 0.0249(5) Uani 1 1 d . . . . .
H54 H 0.344449 0.758765 0.590255 0.030 Uiso 1 1 calc R U . . .
Se3 Se 0.11837(2) 0.77240(2) 0.25974(2) 0.02816(7) Uani 1 1 d . . . . .
P3 P 0.19037(2) 0.74087(3) 0.32297(3) 0.01708(12) Uani 1 1 d . . . . .
N3 N 0.23286(7) 0.86867(8) 0.42552(10) 0.0190(4) Uani 1 1 d . . . . .
C55 C 0.24358(8) 0.79694(10) 0.32820(13) 0.0192(5) Uani 1 1 d . . . . .
H55A H 0.274642 0.781577 0.364126 0.023 Uiso 1 1 calc R U . . .
H55B H 0.253738 0.800409 0.277042 0.023 Uiso 1 1 calc R U . . .
C56 C 0.22971(8) 0.86018(10) 0.35396(13) 0.0183(5) Uani 1 1 d . . . . .
C57 C 0.21274(10) 0.90672(11) 0.29193(13) 0.0286(6) Uani 1 1 d . . . . .
H57A H 0.179320 0.893803 0.260709 0.043 Uiso 1 1 calc R U . . .
H57B H 0.239768 0.910027 0.259502 0.043 Uiso 1 1 calc R U . . .
H57C H 0.208080 0.946645 0.315185 0.043 Uiso 1 1 calc R U . . .
C58 C 0.21995(9) 0.92678(10) 0.45476(12) 0.0178(5) Uani 1 1 d . . . . .
C59 C 0.26092(9) 0.96853(10) 0.48024(12) 0.0202(5) Uani 1 1 d . . . . .
C60 C 0.24821(9) 1.02336(11) 0.51346(13) 0.0238(5) Uani 1 1 d . . . . .
H60 H 0.275162 1.052519 0.530182 0.029 Uiso 1 1 calc R U . . .
C61 C 0.19705(10) 1.03576(11) 0.52232(13) 0.0253(6) Uani 1 1 d . . . . .
H61 H 0.188946 1.073146 0.545166 0.030 Uiso 1 1 calc R U . . .
C62 C 0.15772(9) 0.99363(11) 0.49784(13) 0.0230(5) Uani 1 1 d . . . . .
H62 H 0.122734 1.002430 0.504756 0.028 Uiso 1 1 calc R U . . .
C63 C 0.16782(9) 0.93864(10) 0.46334(12) 0.0203(5) Uani 1 1 d . . . . .
C64 C 0.31720(9) 0.95256(11) 0.47309(14) 0.0261(6) Uani 1 1 d . . . . .
H64 H 0.315468 0.931030 0.422935 0.031 Uiso 1 1 calc R U . . .
C65 C 0.35339(11) 1.00722(13) 0.47172(17) 0.0414(7) Uani 1 1 d . . . . .
H65A H 0.358181 1.028154 0.521343 0.062 Uiso 1 1 calc R U . . .
H65B H 0.337709 1.035637 0.431293 0.062 Uiso 1 1 calc R U . . .
H65C H 0.387678 0.993198 0.461637 0.062 Uiso 1 1 calc R U . . .
C66 C 0.33993(11) 0.90727(14) 0.53468(18) 0.0492(8) Uani 1 1 d . . . . .
H66A H 0.374202 0.892737 0.525154 0.074 Uiso 1 1 calc R U . . .
H66B H 0.315856 0.872399 0.533941 0.074 Uiso 1 1 calc R U . . .
H66C H 0.344444 0.927333 0.584840 0.074 Uiso 1 1 calc R U . . .
C67 C 0.12451(9) 0.89170(11) 0.43952(13) 0.0228(5) Uani 1 1 d . . . . .
H67 H 0.132915 0.869532 0.393782 0.027 Uiso 1 1 calc R U . . .
C68 C 0.06999(9) 0.92014(12) 0.41648(15) 0.0330(6) Uani 1 1 d . . . . .
H68A H 0.044665 0.888269 0.395742 0.049 Uiso 1 1 calc R U . . .
H68B H 0.071204 0.951625 0.377410 0.049 Uiso 1 1 calc R U . . .
H68C H 0.059055 0.938817 0.461461 0.049 Uiso 1 1 calc R U . . .
C69 C 0.12412(10) 0.84437(11) 0.50274(14) 0.0290(6) Uani 1 1 d . . . . .
H69A H 0.115334 0.864563 0.548249 0.043 Uiso 1 1 calc R U . . .
H69B H 0.159020 0.825367 0.515564 0.043 Uiso 1 1 calc R U . . .
H69C H 0.097738 0.812794 0.485016 0.043 Uiso 1 1 calc R U . . .
C70 C 0.18674(9) 0.71898(10) 0.42084(12) 0.0187(5) Uani 1 1 d . . . . .
C71 C 0.22911(9) 0.72500(11) 0.48059(13) 0.0238(5) Uani 1 1 d . . . . .
H71 H 0.261580 0.741342 0.471210 0.029 Uiso 1 1 calc R U . . .
C72 C 0.22403(10) 0.70718(11) 0.55376(14) 0.0294(6) Uani 1 1 d . . . . .
H72 H 0.253145 0.711019 0.594515 0.035 Uiso 1 1 calc R U . . .
C73 C 0.17682(11) 0.68384(11) 0.56788(15) 0.0310(6) Uani 1 1 d . . . . .
H73 H 0.173448 0.672112 0.618389 0.037 Uiso 1 1 calc R U . . .
C74 C 0.13450(10) 0.67748(11) 0.50880(15) 0.0319(6) Uani 1 1 d . . . . .
H74 H 0.102153 0.661004 0.518473 0.038 Uiso 1 1 calc R U . . .
C75 C 0.13936(10) 0.69520(11) 0.43550(14) 0.0268(6) Uani 1 1 d . . . . .
H75 H 0.110175 0.691107 0.394895 0.032 Uiso 1 1 calc R U . . .
C76 C 0.21705(8) 0.67496(10) 0.28015(12) 0.0180(5) Uani 1 1 d . . . . .
C77 C 0.25351(9) 0.63669(11) 0.32406(13) 0.0240(5) Uani 1 1 d . . . . .
H77 H 0.263446 0.643795 0.377481 0.029 Uiso 1 1 calc R U . . .
C78 C 0.27542(10) 0.58813(11) 0.29009(14) 0.0272(6) Uani 1 1 d . . . . .
H78 H 0.300126 0.561912 0.320470 0.033 Uiso 1 1 calc R U . . .
C79 C 0.26156(9) 0.57762(11) 0.21233(14) 0.0258(6) Uani 1 1 d . . . . .
H79 H 0.277054 0.544644 0.189184 0.031 Uiso 1 1 calc R U . . .
C80 C 0.22513(10) 0.61520(11) 0.16848(14) 0.0285(6) Uani 1 1 d . . . . .
H80 H 0.215341 0.607884 0.115078 0.034 Uiso 1 1 calc R U . . .
C81 C 0.20269(9) 0.66374(11) 0.20210(13) 0.0246(5) Uani 1 1 d . . . . .
H81 H 0.177457 0.689326 0.171669 0.029 Uiso 1 1 calc R U . . .
Se4 Se -0.12207(2) 0.71542(2) -0.01569(2) 0.03584(8) Uani 1 1 d . . . . .
P4 P -0.05550(2) 0.75182(3) 0.05612(3) 0.01795(13) Uani 1 1 d . . . . .
N4 N -0.01069(7) 0.63215(8) 0.18198(11) 0.0193(4) Uani 1 1 d . . . . .
C82 C -0.00105(9) 0.69740(10) 0.07766(14) 0.0222(5) Uani 1 1 d . . . . .
H82A H 0.013130 0.689392 0.030191 0.027 Uiso 1 1 calc R U . . .
H82B H 0.027464 0.716392 0.115038 0.027 Uiso 1 1 calc R U . . .
C83 C -0.01584(9) 0.63717(10) 0.10955(14) 0.0196(5) Uani 1 1 d . . . . .
C84 C -0.03587(11) 0.58809(11) 0.05236(14) 0.0334(6) Uani 1 1 d . . . . .
H84A H -0.070480 0.600000 0.023843 0.050 Uiso 1 1 calc R U . . .
H84B H -0.039070 0.549402 0.079259 0.050 Uiso 1 1 calc R U . . .
H84C H -0.011117 0.582856 0.016700 0.050 Uiso 1 1 calc R U . . .
C85 C -0.02292(9) 0.57517(10) 0.21484(12) 0.0179(5) Uani 1 1 d . . . . .
C86 C -0.07502(9) 0.56341(10) 0.22556(13) 0.0206(5) Uani 1 1 d . . . . .
C87 C -0.08417(10) 0.50881(11) 0.26089(13) 0.0250(5) Uani 1 1 d . . . . .
H87 H -0.118897 0.499817 0.268866 0.030 Uiso 1 1 calc R U . . .
C88 C -0.04431(10) 0.46690(11) 0.28495(13) 0.0266(6) Uani 1 1 d . . . . .
H88 H -0.051930 0.429499 0.308200 0.032 Uiso 1 1 calc R U . . .
C89 C 0.00650(10) 0.47973(10) 0.27499(13) 0.0240(5) Uani 1 1 d . . . . .
H89 H 0.033759 0.450869 0.291387 0.029 Uiso 1 1 calc R U . . .
C90 C 0.01847(9) 0.53474(10) 0.24101(13) 0.0202(5) Uani 1 1 d . . . . .
C91 C -0.11905(9) 0.60968(11) 0.20096(14) 0.0243(5) Uani 1 1 d . . . . .
H91 H -0.111719 0.630693 0.153821 0.029 Uiso 1 1 calc R U . . .
C92 C -0.17366(9) 0.58061(12) 0.18159(15) 0.0317(6) Uani 1 1 d . . . . .
H92A H -0.183725 0.563949 0.228290 0.048 Uiso 1 1 calc R U . . .
H92B H -0.172969 0.547505 0.144436 0.048 Uiso 1 1 calc R U . . .
H92C H -0.199346 0.611730 0.159607 0.048 Uiso 1 1 calc R U . . .
C93 C -0.11855(10) 0.65828(11) 0.26278(15) 0.0338(6) Uani 1 1 d . . . . .
H93A H -0.084292 0.679058 0.271789 0.051 Uiso 1 1 calc R U . . .
H93B H -0.124545 0.638759 0.310281 0.051 Uiso 1 1 calc R U . . .
H93C H -0.146508 0.688286 0.246021 0.051 Uiso 1 1 calc R U . . .
C94 C 0.07465(9) 0.54904(11) 0.23089(14) 0.0270(6) Uani 1 1 d . . . . .
H94 H 0.076074 0.593551 0.217973 0.032 Uiso 1 1 calc R U . . .
C95 C 0.08963(12) 0.51302(17) 0.16450(17) 0.0566(9) Uani 1 1 d . . . . .
H95A H 0.089057 0.469070 0.175737 0.085 Uiso 1 1 calc R U . . .
H95B H 0.125114 0.524924 0.157252 0.085 Uiso 1 1 calc R U . . .
H95C H 0.064361 0.521858 0.117715 0.085 Uiso 1 1 calc R U . . .
C96 C 0.11524(10) 0.53790(15) 0.30262(16) 0.0449(8) Uani 1 1 d . . . . .
H96A H 0.105630 0.561346 0.345271 0.067 Uiso 1 1 calc R U . . .
H96B H 0.150048 0.551033 0.293707 0.067 Uiso 1 1 calc R U . . .
H96C H 0.116235 0.494121 0.315190 0.067 Uiso 1 1 calc R U . . .
C97 C -0.02634(8) 0.81568(10) 0.01261(13) 0.0186(5) Uani 1 1 d . . . . .
C98 C -0.01974(10) 0.81045(11) -0.06353(13) 0.0273(6) Uani 1 1 d . . . . .
H98 H -0.029927 0.773765 -0.091032 0.033 Uiso 1 1 calc R U . . .
C99 C 0.00149(10) 0.85816(11) -0.09918(14) 0.0290(6) Uani 1 1 d . . . . .
H99 H 0.006282 0.854072 -0.150854 0.035 Uiso 1 1 calc R U . . .
C100 C 0.01578(9) 0.91189(11) -0.05976(14) 0.0271(6) Uani 1 1 d . . . . .
H100 H 0.029905 0.944997 -0.084501 0.033 Uiso 1 1 calc R U . . .
C101 C 0.00949(9) 0.91736(11) 0.01566(14) 0.0259(6) Uani 1 1 d . . . . .
H101 H 0.019492 0.954237 0.042837 0.031 Uiso 1 1 calc R U . . .
C102 C -0.01133(9) 0.86936(10) 0.05189(13) 0.0209(5) Uani 1 1 d . . . . .
H102 H -0.015311 0.873317 0.103920 0.025 Uiso 1 1 calc R U . . .
C103 C -0.06836(10) 0.77985(10) 0.14678(14) 0.0239(5) Uani 1 1 d . . . . .
C104 C -0.02850(11) 0.78534(12) 0.21018(14) 0.0348(7) Uani 1 1 d . . . . .
H104 H 0.006287 0.772290 0.207315 0.042 Uiso 1 1 calc R U . . .
C105 C -0.03957(16) 0.80978(14) 0.27722(17) 0.0559(10) Uani 1 1 d . . . . .
H105 H -0.012115 0.814059 0.320245 0.067 Uiso 1 1 calc R U . . .
C106 C -0.0898(2) 0.82802(14) 0.2826(2) 0.0739(14) Uani 1 1 d . . . . .
H106 H -0.097116 0.844572 0.329143 0.089 Uiso 1 1 calc R U . . .
C107 C -0.12919(17) 0.82227(15) 0.2207(2) 0.0684(12) Uani 1 1 d . . . . .
H107 H -0.163926 0.834997 0.224414 0.082 Uiso 1 1 calc R U . . .
C108 C -0.11919(11) 0.79809(12) 0.15233(17) 0.0404(7) Uani 1 1 d . . . . .
H108 H -0.146913 0.794048 0.109616 0.049 Uiso 1 1 calc R U . . .
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
C1 P1 Se1 113.02(8) . . ?
C16 P1 Se1 112.88(7) . . ?
C16 P1 C1 103.11(10) . . ?
C22 P1 Se1 113.91(8) . . ?
C22 P1 C1 107.39(10) . . ?
C22 P1 C16 105.69(10) . . ?
C2 N1 C4 121.29(19) . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.87(15) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C2 C1 116.9(2) . . ?
N1 C2 C3 126.2(2) . . ?
C3 C2 C1 116.90(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 119.5(2) . . ?
C5 C4 C9 122.2(2) . . ?
C9 C4 N1 118.0(2) . . ?
C4 C5 C10 121.6(2) . . ?
C6 C5 C4 117.2(2) . . ?
C6 C5 C10 121.1(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 119.9(2) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C13 122.4(2) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 113.3(2) . . ?
C5 C10 C12 110.30(19) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.3(2) . . ?
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 . . ?
C9 C13 H13 107.2 . . ?
C9 C13 C14 114.2(2) . . ?
C9 C13 C15 110.4(2) . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C15 C13 C14 110.4(2) . . ?
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 P1 119.16(18) . . ?
C17 C16 C21 118.9(2) . . ?
C21 C16 P1 121.94(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P1 118.41(17) . . ?
C23 C22 C27 119.2(2) . . ?
C27 C22 P1 122.34(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 P2 Se2 114.26(8) . . ?
C43 P2 Se2 112.40(7) . . ?
C43 P2 C28 102.28(10) . . ?
C49 P2 Se2 113.37(8) . . ?
C49 P2 C28 105.90(10) . . ?
C49 P2 C43 107.79(10) . . ?
C29 N2 C31 119.86(18) . . ?
P2 C28 H28A 108.4 . . ?
P2 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 P2 115.33(15) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
N2 C29 C28 117.6(2) . . ?
N2 C29 C30 126.5(2) . . ?
C30 C29 C28 115.9(2) . . ?
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 . . ?
C32 C31 N2 118.16(19) . . ?
C32 C31 C36 121.4(2) . . ?
C36 C31 N2 120.1(2) . . ?
C31 C32 C37 120.4(2) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C37 121.7(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C40 121.9(2) . . ?
C35 C36 C31 118.1(2) . . ?
C35 C36 C40 120.0(2) . . ?
C32 C37 H37 107.6 . . ?
C32 C37 C38 110.5(2) . . ?
C32 C37 C39 113.0(2) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C39 C37 C38 110.4(2) . . ?
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 . . ?
C36 C40 H40 108.2 . . ?
C36 C40 C41 112.0(2) . . ?
C36 C40 C42 110.9(2) . . ?
C41 C40 H40 108.2 . . ?
C41 C40 C42 109.3(2) . . ?
C42 C40 H40 108.2 . . ?
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 . . ?
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 . . ?
C44 C43 P2 117.76(17) . . ?
C48 C43 P2 123.40(17) . . ?
C48 C43 C44 118.8(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C50 C49 P2 121.26(18) . . ?
C54 C49 P2 119.66(17) . . ?
C54 C49 C50 119.1(2) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(2) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(3) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.7(2) . . ?
C53 C54 H54 119.7 . . ?
C55 P3 Se3 113.01(8) . . ?
C70 P3 Se3 113.98(8) . . ?
C70 P3 C55 106.89(10) . . ?
C76 P3 Se3 113.45(7) . . ?
C76 P3 C55 102.47(10) . . ?
C76 P3 C70 106.11(10) . . ?
C56 N3 C58 120.84(19) . . ?
P3 C55 H55A 108.7 . . ?
P3 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 P3 114.23(15) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
N3 C56 C55 117.2(2) . . ?
N3 C56 C57 126.3(2) . . ?
C57 C56 C55 116.58(19) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N3 118.8(2) . . ?
C63 C58 N3 119.38(19) . . ?
C63 C58 C59 121.6(2) . . ?
C58 C59 C64 119.9(2) . . ?
C60 C59 C58 118.1(2) . . ?
C60 C59 C64 122.0(2) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(2) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.7(2) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 121.9(2) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 C67 121.1(2) . . ?
C62 C63 C58 117.6(2) . . ?
C62 C63 C67 121.3(2) . . ?
C59 C64 H64 106.7 . . ?
C65 C64 C59 114.8(2) . . ?
C65 C64 H64 106.7 . . ?
C66 C64 C59 110.1(2) . . ?
C66 C64 H64 106.7 . . ?
C66 C64 C65 111.3(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.4 . . ?
C63 C67 C68 113.4(2) . . ?
C63 C67 C69 110.53(19) . . ?
C68 C67 H67 107.4 . . ?
C68 C67 C69 110.4(2) . . ?
C69 C67 H67 107.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 P3 122.63(18) . . ?
C71 C70 C75 119.4(2) . . ?
C75 C70 P3 117.99(17) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(2) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(2) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.8(2) . . ?
C75 C74 H74 120.1 . . ?
C70 C75 H75 119.8 . . ?
C74 C75 C70 120.4(2) . . ?
C74 C75 H75 119.8 . . ?
C77 C76 P3 120.64(17) . . ?
C77 C76 C81 119.2(2) . . ?
C81 C76 P3 120.09(17) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.2(2) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(2) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.7(2) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(2) . . ?
C81 C80 H80 119.9 . . ?
C76 C81 H81 119.9 . . ?
C80 C81 C76 120.2(2) . . ?
C80 C81 H81 119.9 . . ?
C82 P4 Se4 113.32(8) . . ?
C97 P4 Se4 112.69(7) . . ?
C97 P4 C82 103.18(10) . . ?
C103 P4 Se4 114.23(8) . . ?
C103 P4 C82 106.72(11) . . ?
C103 P4 C97 105.81(11) . . ?
C83 N4 C85 119.60(19) . . ?
P4 C82 H82A 108.7 . . ?
P4 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 P4 114.23(15) . . ?
C83 C82 H82A 108.7 . . ?
C83 C82 H82B 108.7 . . ?
N4 C83 C82 117.7(2) . . ?
N4 C83 C84 125.6(2) . . ?
C84 C83 C82 116.6(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N4 119.66(19) . . ?
C90 C85 N4 118.3(2) . . ?
C90 C85 C86 121.9(2) . . ?
C85 C86 C91 121.2(2) . . ?
C87 C86 C85 117.3(2) . . ?
C87 C86 C91 121.5(2) . . ?
C86 C87 H87 118.9 . . ?
C88 C87 C86 122.1(2) . . ?
C88 C87 H87 118.9 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.7(2) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 120.9(2) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 C89 118.1(2) . . ?
C85 C90 C94 121.1(2) . . ?
C89 C90 C94 120.8(2) . . ?
C86 C91 H91 107.7 . . ?
C86 C91 C92 113.6(2) . . ?
C92 C91 H91 107.7 . . ?
C93 C91 C86 110.0(2) . . ?
C93 C91 H91 107.7 . . ?
C93 C91 C92 110.0(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 107.5 . . ?
C95 C94 C90 111.1(2) . . ?
C95 C94 H94 107.5 . . ?
C96 C94 C90 113.5(2) . . ?
C96 C94 H94 107.5 . . ?
C96 C94 C95 109.6(2) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 P4 118.54(17) . . ?
C102 C97 P4 122.36(17) . . ?
C102 C97 C98 119.1(2) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.5(2) . . ?
C99 C98 H98 119.8 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0(2) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.9(2) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.3(2) . . ?
C102 C101 H101 119.8 . . ?
C97 C102 C101 120.2(2) . . ?
C97 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C104 C103 P4 121.7(2) . . ?
C108 C103 P4 118.9(2) . . ?
C108 C103 C104 119.4(2) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.8(3) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.6 . . ?
C106 C105 C104 120.8(3) . . ?
C106 C105 H105 119.6 . . ?
C105 C106 H106 120.2 . . ?
C107 C106 C105 119.7(3) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.9(3) . . ?
C108 C107 H107 119.6 . . ?
C103 C108 H108 120.2 . . ?
C107 C108 C103 119.5(3) . . ?
C107 C108 H108 120.2 . . ?
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 2.1070(6) . ?
P1 C1 1.830(2) . ?
P1 C16 1.820(2) . ?
P1 C22 1.814(2) . ?
N1 C2 1.267(3) . ?
N1 C4 1.425(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(3) . ?
C2 C3 1.507(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.406(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C13 1.512(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.526(3) . ?
C10 C12 1.520(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.529(3) . ?
C13 C15 1.526(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C27 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
Se2 P2 2.1117(6) . ?
P2 C28 1.835(2) . ?
P2 C43 1.816(2) . ?
P2 C49 1.805(2) . ?
N2 C29 1.274(3) . ?
N2 C31 1.427(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.508(3) . ?
C29 C30 1.498(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.404(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.515(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 C40 1.519(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.530(3) . ?
C37 C39 1.524(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.521(4) . ?
C40 C42 1.527(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.396(3) . ?
C43 C48 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(3) . ?
C49 C54 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(3) . ?
C54 H54 0.9500 . ?
Se3 P3 2.1077(6) . ?
P3 C55 1.827(2) . ?
P3 C70 1.818(2) . ?
P3 C76 1.816(2) . ?
N3 C56 1.271(3) . ?
N3 C58 1.431(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(3) . ?
C56 C57 1.505(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.407(3) . ?
C58 C63 1.401(3) . ?
C59 C60 1.397(3) . ?
C59 C64 1.517(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 C67 1.519(3) . ?
C64 H64 1.0000 . ?
C64 C65 1.516(3) . ?
C64 C66 1.513(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.524(3) . ?
C67 C69 1.525(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.388(3) . ?
C70 C75 1.392(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(3) . ?
C76 C81 1.391(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.379(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(3) . ?
C81 H81 0.9500 . ?
Se4 P4 2.1045(6) . ?
P4 C82 1.826(2) . ?
P4 C97 1.817(2) . ?
P4 C103 1.804(2) . ?
N4 C83 1.273(3) . ?
N4 C85 1.431(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.506(3) . ?
C83 C84 1.503(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.411(3) . ?
C85 C90 1.399(3) . ?
C86 C87 1.385(3) . ?
C86 C91 1.524(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.385(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.401(3) . ?
C90 C94 1.521(3) . ?
C91 H91 1.0000 . ?
C91 C92 1.526(3) . ?
C91 C93 1.524(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.520(4) . ?
C94 C96 1.518(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.395(3) . ?
C97 C102 1.383(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.380(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.381(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.380(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.385(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(3) . ?
C103 C108 1.388(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.377(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.373(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.364(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(4) . ?
C108 H108 0.9500 . ?
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 C1 C2 -56.13(17) . . . . ?
Se1 P1 C16 C17 -35.8(2) . . . . ?
Se1 P1 C16 C21 143.85(17) . . . . ?
Se1 P1 C22 C23 -29.1(2) . . . . ?
Se1 P1 C22 C27 153.29(17) . . . . ?
P1 C1 C2 N1 -84.5(2) . . . . ?
P1 C1 C2 C3 94.6(2) . . . . ?
P1 C16 C17 C18 179.8(2) . . . . ?
P1 C16 C21 C20 -179.78(17) . . . . ?
P1 C22 C23 C24 -177.24(19) . . . . ?
P1 C22 C27 C26 176.86(18) . . . . ?
N1 C4 C5 C6 -174.3(2) . . . . ?
N1 C4 C5 C10 2.7(3) . . . . ?
N1 C4 C9 C8 175.3(2) . . . . ?
N1 C4 C9 C13 -3.1(3) . . . . ?
C1 P1 C16 C17 86.5(2) . . . . ?
C1 P1 C16 C21 -93.9(2) . . . . ?
C1 P1 C22 C23 -155.07(18) . . . . ?
C1 P1 C22 C27 27.3(2) . . . . ?
C2 N1 C4 C5 -83.5(3) . . . . ?
C2 N1 C4 C9 102.4(3) . . . . ?
C4 N1 C2 C1 179.17(19) . . . . ?
C4 N1 C2 C3 0.1(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 C10 C11 143.7(2) . . . . ?
C4 C5 C10 C12 -92.2(3) . . . . ?
C4 C9 C13 C14 -157.9(2) . . . . ?
C4 C9 C13 C15 77.0(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C5 C4 C9 C13 -177.1(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C5 C10 C11 -39.4(3) . . . . ?
C6 C5 C10 C12 84.8(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
C7 C8 C9 C13 177.1(2) . . . . ?
C8 C9 C13 C14 23.8(3) . . . . ?
C8 C9 C13 C15 -101.3(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 C10 176.6(2) . . . . ?
C10 C5 C6 C7 -177.6(2) . . . . ?
C16 P1 C1 C2 -178.32(16) . . . . ?
C16 P1 C22 C23 95.36(19) . . . . ?
C16 P1 C22 C27 -82.2(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C22 P1 C1 C2 70.34(18) . . . . ?
C22 P1 C16 C17 -160.9(2) . . . . ?
C22 P1 C16 C21 18.7(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C22 0.8(4) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
Se2 P2 C28 C29 -56.40(18) . . . . ?
Se2 P2 C43 C44 -47.55(19) . . . . ?
Se2 P2 C43 C48 131.62(17) . . . . ?
Se2 P2 C49 C50 169.21(16) . . . . ?
Se2 P2 C49 C54 -12.0(2) . . . . ?
P2 C28 C29 N2 -92.7(2) . . . . ?
P2 C28 C29 C30 88.4(2) . . . . ?
P2 C43 C44 C45 179.33(18) . . . . ?
P2 C43 C48 C47 -179.38(18) . . . . ?
P2 C49 C50 C51 178.18(18) . . . . ?
P2 C49 C54 C53 -179.15(18) . . . . ?
N2 C31 C32 C33 -178.1(2) . . . . ?
N2 C31 C32 C37 1.6(3) . . . . ?
N2 C31 C36 C35 176.9(2) . . . . ?
N2 C31 C36 C40 -2.0(3) . . . . ?
C28 P2 C43 C44 75.44(19) . . . . ?
C28 P2 C43 C48 -105.4(2) . . . . ?
C28 P2 C49 C50 43.2(2) . . . . ?
C28 P2 C49 C54 -138.04(18) . . . . ?
C29 N2 C31 C32 -106.3(2) . . . . ?
C29 N2 C31 C36 79.8(3) . . . . ?
C31 N2 C29 C28 -176.50(18) . . . . ?
C31 N2 C29 C30 2.2(3) . . . . ?
C31 C32 C33 C34 2.2(3) . . . . ?
C31 C32 C37 C38 92.2(3) . . . . ?
C31 C32 C37 C39 -143.5(2) . . . . ?
C31 C36 C40 C41 -125.5(2) . . . . ?
C31 C36 C40 C42 112.2(3) . . . . ?
C32 C31 C36 C35 3.2(3) . . . . ?
C32 C31 C36 C40 -175.7(2) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C32 C37 C38 -88.1(3) . . . . ?
C33 C32 C37 C39 36.1(3) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 C40 178.8(2) . . . . ?
C35 C36 C40 C41 55.7(3) . . . . ?
C35 C36 C40 C42 -66.7(3) . . . . ?
C36 C31 C32 C33 -4.3(3) . . . . ?
C36 C31 C32 C37 175.4(2) . . . . ?
C37 C32 C33 C34 -177.4(2) . . . . ?
C43 P2 C28 C29 -178.13(17) . . . . ?
C43 P2 C49 C50 -65.7(2) . . . . ?
C43 P2 C49 C54 113.07(19) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C43 C48 C47 -0.2(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 0.2(4) . . . . ?
C48 C43 C44 C45 0.1(3) . . . . ?
C49 P2 C28 C29 69.10(19) . . . . ?
C49 P2 C43 C44 -173.20(17) . . . . ?
C49 P2 C43 C48 6.0(2) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C50 C49 C54 C53 -0.3(3) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C53 C54 C49 1.2(4) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
Se3 P3 C55 C56 50.94(18) . . . . ?
Se3 P3 C70 C71 -148.68(17) . . . . ?
Se3 P3 C70 C75 31.5(2) . . . . ?
Se3 P3 C76 C77 -159.07(16) . . . . ?
Se3 P3 C76 C81 23.5(2) . . . . ?
P3 C55 C56 N3 81.3(2) . . . . ?
P3 C55 C56 C57 -97.9(2) . . . . ?
P3 C70 C71 C72 -179.60(18) . . . . ?
P3 C70 C75 C74 179.63(19) . . . . ?
P3 C76 C77 C78 -177.07(18) . . . . ?
P3 C76 C81 C80 176.65(18) . . . . ?
N3 C58 C59 C60 -175.7(2) . . . . ?
N3 C58 C59 C64 2.7(3) . . . . ?
N3 C58 C63 C62 174.8(2) . . . . ?
N3 C58 C63 C67 -2.2(3) . . . . ?
C55 P3 C70 C71 -23.1(2) . . . . ?
C55 P3 C70 C75 157.07(18) . . . . ?
C55 P3 C76 C77 78.8(2) . . . . ?
C55 P3 C76 C81 -98.63(19) . . . . ?
C56 N3 C58 C59 -96.2(3) . . . . ?
C56 N3 C58 C63 89.1(3) . . . . ?
C58 N3 C56 C55 -179.34(19) . . . . ?
C58 N3 C56 C57 -0.3(3) . . . . ?
C58 C59 C60 C61 1.2(3) . . . . ?
C58 C59 C64 C65 156.8(2) . . . . ?
C58 C59 C64 C66 -76.6(3) . . . . ?
C58 C63 C67 C68 -152.3(2) . . . . ?
C58 C63 C67 C69 83.1(3) . . . . ?
C59 C58 C63 C62 0.3(3) . . . . ?
C59 C58 C63 C67 -176.7(2) . . . . ?
C59 C60 C61 C62 -0.2(4) . . . . ?
C60 C59 C64 C65 -24.9(3) . . . . ?
C60 C59 C64 C66 101.7(3) . . . . ?
C60 C61 C62 C63 -0.7(4) . . . . ?
C61 C62 C63 C58 0.7(3) . . . . ?
C61 C62 C63 C67 177.6(2) . . . . ?
C62 C63 C67 C68 30.8(3) . . . . ?
C62 C63 C67 C69 -93.8(3) . . . . ?
C63 C58 C59 C60 -1.2(3) . . . . ?
C63 C58 C59 C64 177.2(2) . . . . ?
C64 C59 C60 C61 -177.2(2) . . . . ?
C70 P3 C55 C56 -75.25(18) . . . . ?
C70 P3 C76 C77 -33.2(2) . . . . ?
C70 P3 C76 C81 149.43(18) . . . . ?
C70 C71 C72 C73 -0.5(4) . . . . ?
C71 C70 C75 C74 -0.2(4) . . . . ?
C71 C72 C73 C74 0.7(4) . . . . ?
C72 C73 C74 C75 -0.7(4) . . . . ?
C73 C74 C75 C70 0.4(4) . . . . ?
C75 C70 C71 C72 0.3(3) . . . . ?
C76 P3 C55 C56 173.39(16) . . . . ?
C76 P3 C70 C71 85.7(2) . . . . ?
C76 P3 C70 C75 -94.11(19) . . . . ?
C76 C77 C78 C79 0.5(4) . . . . ?
C77 C76 C81 C80 -0.8(3) . . . . ?
C77 C78 C79 C80 -0.9(4) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C79 C80 C81 C76 0.4(4) . . . . ?
C81 C76 C77 C78 0.4(3) . . . . ?
Se4 P4 C82 C83 -53.56(19) . . . . ?
Se4 P4 C97 C98 -44.6(2) . . . . ?
Se4 P4 C97 C102 134.33(17) . . . . ?
Se4 P4 C103 C104 157.28(18) . . . . ?
Se4 P4 C103 C108 -24.7(2) . . . . ?
P4 C82 C83 N4 -91.2(2) . . . . ?
P4 C82 C83 C84 88.4(2) . . . . ?
P4 C97 C98 C99 179.01(19) . . . . ?
P4 C97 C102 C101 -178.34(17) . . . . ?
P4 C103 C104 C105 176.8(2) . . . . ?
P4 C103 C108 C107 -177.2(2) . . . . ?
N4 C85 C86 C87 -177.0(2) . . . . ?
N4 C85 C86 C91 1.5(3) . . . . ?
N4 C85 C90 C89 178.3(2) . . . . ?
N4 C85 C90 C94 -3.4(3) . . . . ?
C82 P4 C97 C98 77.9(2) . . . . ?
C82 P4 C97 C102 -103.1(2) . . . . ?
C82 P4 C103 C104 31.2(2) . . . . ?
C82 P4 C103 C108 -150.78(19) . . . . ?
C83 N4 C85 C86 -88.0(3) . . . . ?
C83 N4 C85 C90 97.1(3) . . . . ?
C85 N4 C83 C82 -178.30(19) . . . . ?
C85 N4 C83 C84 2.1(3) . . . . ?
C85 C86 C87 C88 -0.1(3) . . . . ?
C85 C86 C91 C92 153.0(2) . . . . ?
C85 C86 C91 C93 -83.1(3) . . . . ?
C85 C90 C94 C95 -101.9(3) . . . . ?
C85 C90 C94 C96 134.1(2) . . . . ?
C86 C85 C90 C89 3.5(3) . . . . ?
C86 C85 C90 C94 -178.3(2) . . . . ?
C86 C87 C88 C89 1.1(4) . . . . ?
C87 C86 C91 C92 -28.5(3) . . . . ?
C87 C86 C91 C93 95.4(3) . . . . ?
C87 C88 C89 C90 0.2(4) . . . . ?
C88 C89 C90 C85 -2.4(3) . . . . ?
C88 C89 C90 C94 179.3(2) . . . . ?
C89 C90 C94 C95 76.3(3) . . . . ?
C89 C90 C94 C96 -47.7(3) . . . . ?
C90 C85 C86 C87 -2.2(3) . . . . ?
C90 C85 C86 C91 176.3(2) . . . . ?
C91 C86 C87 C88 -178.7(2) . . . . ?
C97 P4 C82 C83 -175.72(17) . . . . ?
C97 P4 C103 C104 -78.2(2) . . . . ?
C97 P4 C103 C108 99.8(2) . . . . ?
C97 C98 C99 C100 -0.8(4) . . . . ?
C98 C97 C102 C101 0.6(3) . . . . ?
C98 C99 C100 C101 1.0(4) . . . . ?
C99 C100 C101 C102 -0.3(4) . . . . ?
C100 C101 C102 C97 -0.5(4) . . . . ?
C102 C97 C98 C99 0.0(4) . . . . ?
C103 P4 C82 C83 73.03(19) . . . . ?
C103 P4 C97 C98 -170.13(18) . . . . ?
C103 P4 C97 C102 8.8(2) . . . . ?
C103 C104 C105 C106 0.9(4) . . . . ?
C104 C103 C108 C107 0.9(4) . . . . ?
C104 C105 C106 C107 -0.4(5) . . . . ?
C105 C106 C107 C108 0.1(5) . . . . ?
C106 C107 C108 C103 -0.4(5) . . . . ?
C108 C103 C104 C105 -1.2(4) . . . . ?
