#------------------------------------------------------------------------------
#$Date: 2025-01-11 10:06:07 +0200 (Sat, 11 Jan 2025) $
#$Revision: 297289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061279.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_7061279
loop_
_publ_author_name
'Lamola, Jairus L.'
'Adeyinka, Adedapo S.'
'Malan, Frederick P.'
'Moshapo, Paseka T.'
'Holzapfel, Cedric W.'
'Maumela, Munaka Christopher'
_publ_section_title
;
 Exploring steric and electronic parameters of biaryl phosphacycles
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4677
_journal_page_last               4686
_journal_paper_doi               10.1039/D1NJ05769C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H23 P Se'
_chemical_formula_sum            'C20 H23 P Se'
_chemical_formula_weight         373.31
_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             2020-11-06
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.9510(10)
_cell_angle_beta                 94.3730(10)
_cell_angle_gamma                98.6030(10)
_cell_formula_units_Z            4
_cell_length_a                   7.58700(10)
_cell_length_b                   13.5053(2)
_cell_length_c                   17.4716(2)
_cell_measurement_reflns_used    38769
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      2.5640
_cell_volume                     1748.93(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  28.00   0.50    0.05    --  -47.20  29.00 -93.00   98
  2  ω     35.00 122.00   0.50    0.05    --   47.20  29.00 -93.00  174
  3  ω     92.00 178.00   0.50    0.05    --  104.75  29.00 -93.00  172
  4  ω     92.00 177.00   0.50    0.05    --  104.75  45.00 -60.00  170
  5  ω     92.00 178.00   0.50    0.05    --  104.75  30.00-150.00  172
  6  ω     88.00 178.00   0.50    0.05    --  104.75  61.00-150.00  180
  7  ω     79.00 178.00   0.50    0.05    --  104.75 125.00 -60.00  198
  8  ω     79.00 178.00   0.50    0.05    --  104.75 125.00  90.00  198
  9  ω     92.00 177.00   0.50    0.05    --  104.75  45.00 150.00  170
 10  ω     32.00 112.00   0.50    0.05    --  104.75-125.00  60.00  160
 11  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  30.00  148
 12  ω     32.00 118.00   0.50    0.05    --  104.75-133.00 154.73  172
 13  ω     32.00 112.00   0.50    0.05    --  104.75-125.00 -30.00  160
 14  ω     32.00 112.00   0.50    0.05    --  104.75-125.00  30.00  160
 15  ω     32.00 112.00   0.50    0.05    --  104.75-125.00 -60.00  160
 16  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  60.00  148
 17  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00  30.00   96
 18  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00  60.00   96
 19  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00 -30.00   96
 20  ω     32.00 112.00   0.50    0.05    --  104.75-125.00-120.00  160
 21  ω     32.00 128.00   0.50    0.05    --  104.75 -77.00-150.00  192
 22  ω     35.00 120.00   0.50    0.05    --   47.20  38.00   0.00  170
 23  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00-150.00  148
 24  ω     32.00 112.00   0.50    0.05    --  104.75-125.00-180.00  160
 25  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00-120.00  148
 26  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00-120.00   96
 27  ω     18.00  95.00   0.50    0.05    --   47.20-125.00-180.00  154
 28  ω     18.00  95.00   0.50    0.05    --   47.20-125.00 -90.00  154
 29  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00 150.00  148
 30  ω     32.00 120.00   0.50    0.05    --   47.20  57.00 -90.00  176
 31  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -30.00  190
 32  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 150.00  190
 33  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  90.00  190
 34  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  30.00  190
 35  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -90.00  190
 36  ω     25.00 120.00   0.50    0.05    --   47.20  77.00-180.00  190
 37  ω    -27.00  29.00   0.50    0.05    --   47.20 -29.00 105.00  112
 38  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00 -30.00   78
 39  ω    -62.00  25.00   0.50    0.05    --  -47.20  57.00   0.00  174
 40  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -90.00   86
 41  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 -30.00  166
 42  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 120.00  166
 43  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00  90.00  166
 44  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00  60.00  166
 45  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00 -32.62  190
 46  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00-120.00  166
 47  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00-101.95  190
 48  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00  90.61  190
 49  ω   -122.00 -35.00   0.50    0.05    --  -47.20 -29.00 105.00  174
 50  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00   0.00   92
 51  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00-150.00   92
 52  ω   -168.00 -88.00   0.50    0.05    -- -102.00 -15.00   0.00  160
 53  ω   -175.00 -89.00   0.50    0.05    -- -102.00 -29.00 105.00  172
 54  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00  90.00  170
 55  ω   -175.00 -89.00   0.50    0.05    -- -102.00 -30.00  60.00  172
 56  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00 -77.37  190
 57  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00  42.13  190
 58  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -11.03  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1824464000
_diffrn_orient_matrix_UB_12      -0.0186035000
_diffrn_orient_matrix_UB_13      0.0333591000
_diffrn_orient_matrix_UB_21      0.0196347000
_diffrn_orient_matrix_UB_22      -0.1114453000
_diffrn_orient_matrix_UB_23      0.0027526000
_diffrn_orient_matrix_UB_31      0.0943155000
_diffrn_orient_matrix_UB_32      0.0280794000
_diffrn_orient_matrix_UB_33      0.0827261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_min         2.560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6841
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05769c2.cif
_cod_data_source_block           cm_uj04_lt
_cod_depositor_comments
;
Adding full bibliography for 7061279--7061288.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H46 P2 Se2'
_cod_original_formula_weight         746.63
_cod_original_formula_moiety         '2(C20 H23 P Se)'
_cod_original_formula_units_Z            2
_cod_database_code               7061279
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N O P Se'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C6(H6), C2(H2), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B),
 C4(H4A,H4B), C27(H27A,H27B), C43(H43A,H43B), C25(H25A,H25B), C41(H41A,H41B),
 C42(H42A,H42B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C33(H33), C36(H36), C8(H8), C14(H14), C32(H32), C18(H18),
 C30(H30), C9(H9), C31(H31), C15(H15), C40(H40), C37(H37), C17(H17), C38(H38),
 C16(H16), C39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.409
_oxdiff_exptl_absorpt_empirical_full_min 0.481
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
Se22 Se 1.17341(3) 0.29247(2) 0.04735(2) 0.02471(7) Uani 1 1 d . . . . .
Se44 Se 0.66870(3) 0.11542(2) 0.64155(2) 0.02619(7) Uani 1 1 d . . . . .
P23 P 0.50872(6) 0.20221(3) 0.58154(2) 0.01688(9) Uani 1 1 d . . . . .
P1 P 0.89709(6) 0.27467(3) 0.00824(2) 0.01681(9) Uani 1 1 d . . . . .
C12 C 0.7805(2) 0.35593(13) 0.07083(10) 0.0181(3) Uani 1 1 d . . . . .
C34 C 0.7145(2) 0.37158(14) 0.52579(10) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.7004(2) 0.32892(13) 0.13716(10) 0.0198(3) Uani 1 1 d . . . . .
C29 C 0.6279(2) 0.27034(13) 0.51192(10) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.6912(3) 0.52194(14) 0.09494(11) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.688977 0.586039 0.080909 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3958(2) 0.28752(14) 0.64274(11) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.487960 0.337442 0.674495 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7751(2) 0.45338(13) 0.05138(11) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.829156 0.472381 0.008223 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6965(3) 0.22898(13) 0.16523(10) 0.0207(4) Uani 1 1 d . . . . .
C6 C 0.8559(2) 0.30496(13) -0.09065(10) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.909277 0.375557 -0.091221 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7849(2) 0.41539(15) 0.46405(11) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.836616 0.483188 0.472000 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7779(3) 0.14440(13) -0.01048(10) 0.0215(4) Uani 1 1 d . . . . .
H2 H 0.783327 0.115568 0.038333 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7460(2) 0.43500(14) 0.60319(10) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.9569(3) 0.23771(15) -0.14379(10) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.939112 0.254139 -0.196071 0.029 Uiso 1 1 calc R U . . .
H5B H 1.083913 0.255284 -0.127230 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8824(3) 0.08475(14) -0.06767(11) 0.0277(4) Uani 1 1 d . . . . .
H3A H 1.001004 0.084816 -0.042571 0.033 Uiso 1 1 calc R U . . .
H3B H 0.822563 0.015135 -0.077328 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8370(3) 0.40288(15) 0.66582(11) 0.0241(4) Uani 1 1 d . . . . .
H36 H 0.872014 0.339473 0.660262 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6163(3) 0.39941(15) 0.17992(11) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.562458 0.381717 0.223470 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8527(3) 0.19179(14) 0.18657(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.963758 0.228371 0.180805 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7802(3) 0.36077(17) 0.39110(11) 0.0286(4) Uani 1 1 d . . . . .
H32 H 0.827885 0.391661 0.350835 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5314(3) 0.17285(15) 0.17495(11) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.426047 0.196543 0.161122 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5790(3) 0.14392(15) -0.03708(11) 0.0263(4) Uani 1 1 d . . . . .
H21A H 0.518244 0.074455 -0.045048 0.032 Uiso 1 1 calc R U . . .
H21B H 0.526193 0.179682 0.004594 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6271(3) 0.21559(15) 0.43839(11) 0.0263(4) Uani 1 1 d . . . . .
H30 H 0.574102 0.148029 0.429374 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5414(3) 0.19096(15) -0.11106(11) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.415644 0.197649 -0.116492 0.033 Uiso 1 1 calc R U . . .
H20B H 0.562806 0.144829 -0.155132 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6108(3) 0.49460(15) 0.15938(12) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.553489 0.539995 0.188670 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6535(3) 0.29473(15) -0.11401(11) 0.0242(4) Uani 1 1 d . . . . .
H19A H 0.606166 0.344758 -0.080302 0.029 Uiso 1 1 calc R U . . .
H19B H 0.637125 0.311121 -0.166362 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3063(3) 0.12589(15) 0.52864(11) 0.0252(4) Uani 1 1 d . . . . .
H24 H 0.342939 0.074655 0.491154 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9038(3) 0.12341(15) -0.14633(11) 0.0281(4) Uani 1 1 d . . . . .
H4A H 0.993563 0.090564 -0.171363 0.034 Uiso 1 1 calc R U . . .
H4B H 0.791370 0.102442 -0.178577 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2815(3) 0.34467(15) 0.59213(12) 0.0271(4) Uani 1 1 d . . . . .
H27A H 0.222929 0.388736 0.626253 0.032 Uiso 1 1 calc R U . . .
H27B H 0.361717 0.387472 0.564666 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2923(3) 0.22418(16) 0.69747(12) 0.0283(4) Uani 1 1 d . . . . .
H43A H 0.377464 0.195962 0.729211 0.034 Uiso 1 1 calc R U . . .
H43B H 0.235281 0.268805 0.731849 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7037(3) 0.25999(17) 0.37901(11) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.703729 0.222015 0.330909 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8432(3) 0.10059(15) 0.21632(11) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.947746 0.076113 0.230085 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6957(3) 0.53067(15) 0.61264(12) 0.0265(4) Uani 1 1 d . . . . .
H40 H 0.636499 0.553484 0.571267 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1989(3) 0.19209(16) 0.48365(12) 0.0315(5) Uani 1 1 d . . . . .
H25A H 0.271822 0.219074 0.445384 0.038 Uiso 1 1 calc R U . . .
H25B H 0.093835 0.149246 0.455867 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8757(3) 0.46515(17) 0.73645(12) 0.0322(5) Uani 1 1 d . . . . .
H37 H 0.937253 0.443408 0.777705 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5235(3) 0.08214(16) 0.20504(13) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.412925 0.045435 0.211430 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2036(3) 0.07103(16) 0.58874(13) 0.0327(5) Uani 1 1 d . . . . .
H41A H 0.096012 0.029659 0.561817 0.039 Uiso 1 1 calc R U . . .
H41B H 0.277519 0.025726 0.609130 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8228(3) 0.55946(17) 0.74560(12) 0.0368(5) Uani 1 1 d . . . . .
H38 H 0.847201 0.600509 0.793098 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6784(4) 0.04597(15) 0.22555(13) 0.0376(5) Uani 1 1 d . . . . .
H16 H 0.672252 -0.015061 0.245577 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1490(3) 0.13779(17) 0.65722(13) 0.0334(5) Uani 1 1 d . . . . .
H42A H 0.110397 0.094962 0.695508 0.040 Uiso 1 1 calc R U . . .
H42B H 0.046404 0.166609 0.639085 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7338(3) 0.59225(16) 0.68386(13) 0.0349(5) Uani 1 1 d . . . . .
H39 H 0.699014 0.655711 0.689825 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1376(3) 0.28037(17) 0.53246(13) 0.0334(5) Uani 1 1 d . . . . .
H26A H 0.038052 0.253618 0.559609 0.040 Uiso 1 1 calc R U . . .
H26B H 0.093602 0.324043 0.497795 0.040 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 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
C29 P23 Se44 113.08(6) . . ?
C29 P23 C28 110.26(8) . . ?
C29 P23 C24 107.21(8) . . ?
C28 P23 Se44 115.31(6) . . ?
C28 P23 C24 96.88(9) . . ?
C24 P23 Se44 112.76(6) . . ?
C12 P1 Se22 111.29(6) . . ?
C12 P1 C6 106.88(8) . . ?
C12 P1 C2 111.82(8) . . ?
C6 P1 Se22 113.32(6) . . ?
C2 P1 Se22 115.95(6) . . ?
C2 P1 C6 96.44(8) . . ?
C7 C12 P1 125.09(13) . . ?
C11 C12 P1 116.44(13) . . ?
C11 C12 C7 118.46(16) . . ?
C29 C34 C35 124.83(16) . . ?
C33 C34 C29 118.43(16) . . ?
C33 C34 C35 116.65(16) . . ?
C12 C7 C13 124.57(16) . . ?
C8 C7 C12 118.77(16) . . ?
C8 C7 C13 116.66(16) . . ?
C34 C29 P23 125.67(13) . . ?
C30 C29 P23 115.46(14) . . ?
C30 C29 C34 118.85(17) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.71(17) . . ?
P23 C28 H28 107.9 . . ?
C27 C28 P23 110.15(13) . . ?
C27 C28 H28 107.9 . . ?
C43 C28 P23 107.34(13) . . ?
C43 C28 H28 107.9 . . ?
C43 C28 C27 115.29(15) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.59(17) . . ?
C10 C11 H11 119.2 . . ?
C14 C13 C7 122.31(17) . . ?
C14 C13 C18 118.64(17) . . ?
C18 C13 C7 118.95(17) . . ?
P1 C6 H6 107.9 . . ?
C5 C6 P1 107.19(12) . . ?
C5 C6 H6 107.9 . . ?
C19 C6 P1 110.59(12) . . ?
C19 C6 H6 107.9 . . ?
C19 C6 C5 115.13(15) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 121.95(18) . . ?
C32 C33 H33 119.0 . . ?
P1 C2 H2 107.9 . . ?
C3 C2 P1 107.07(13) . . ?
C3 C2 H2 107.9 . . ?
C21 C2 P1 109.86(13) . . ?
C21 C2 H2 107.9 . . ?
C21 C2 C3 115.85(16) . . ?
C36 C35 C34 120.75(17) . . ?
C40 C35 C34 120.24(17) . . ?
C40 C35 C36 118.85(17) . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C4 C5 C6 116.43(16) . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 C2 116.51(16) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.41(19) . . ?
C37 C36 H36 119.8 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.90(18) . . ?
C9 C8 H8 119.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.45(19) . . ?
C15 C14 H14 119.8 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.25(18) . . ?
C31 C32 H32 120.4 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C2 C21 H21A 108.2 . . ?
C2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 C2 116.22(16) . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.33(19) . . ?
C31 C30 H30 119.3 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C21 C20 C19 115.10(16) . . ?
H20A C20 H20B 107.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.56(18) . . ?
C8 C9 H9 120.2 . . ?
C6 C19 H19A 108.2 . . ?
C6 C19 H19B 108.2 . . ?
C20 C19 C6 116.39(16) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
P23 C24 H24 108.2 . . ?
C25 C24 P23 110.52(13) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C41 114.89(17) . . ?
C41 C24 P23 106.72(13) . . ?
C41 C24 H24 108.2 . . ?
C5 C4 C3 116.12(15) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C26 C27 C28 116.96(16) . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
C28 C43 H43A 108.5 . . ?
C28 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C42 C43 C28 115.16(17) . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C32 C31 C30 120.01(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C24 115.85(17) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C24 C41 H41A 108.1 . . ?
C24 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 C24 116.75(17) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.76(19) . . ?
C39 C38 H38 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.94(19) . . ?
C17 C16 H16 120.0 . . ?
C43 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C41 C42 C43 116.54(17) . . ?
C41 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 C27 115.41(16) . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
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
Se22 P1 2.1239(5) . ?
Se44 P23 2.1155(5) . ?
P23 C29 1.8256(18) . ?
P23 C28 1.8279(19) . ?
P23 C24 1.8314(19) . ?
P1 C12 1.8249(18) . ?
P1 C6 1.8377(17) . ?
P1 C2 1.8330(18) . ?
C12 C7 1.410(2) . ?
C12 C11 1.404(2) . ?
C34 C29 1.410(2) . ?
C34 C33 1.395(2) . ?
C34 C35 1.493(2) . ?
C7 C13 1.488(2) . ?
C7 C8 1.398(3) . ?
C29 C30 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C10 C9 1.383(3) . ?
C28 H28 0.9800 . ?
C28 C27 1.542(3) . ?
C28 C43 1.541(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.397(3) . ?
C13 C18 1.398(3) . ?
C6 H6 0.9800 . ?
C6 C5 1.545(2) . ?
C6 C19 1.540(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.388(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.547(3) . ?
C2 C21 1.544(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.396(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.530(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.540(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.534(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.536(3) . ?
C9 H9 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.540(3) . ?
C24 C41 1.549(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.535(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.530(3) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.395(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.530(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C16 H16 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 H39 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
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
Se22 P1 C12 C7 -89.15(15) . . . . ?
Se22 P1 C12 C11 89.38(14) . . . . ?
Se22 P1 C6 C5 56.10(13) . . . . ?
Se22 P1 C6 C19 -177.67(10) . . . . ?
Se22 P1 C2 C3 -54.33(13) . . . . ?
Se22 P1 C2 C21 179.09(10) . . . . ?
Se44 P23 C29 C34 -95.58(15) . . . . ?
Se44 P23 C29 C30 85.87(14) . . . . ?
Se44 P23 C28 C27 -179.00(10) . . . . ?
Se44 P23 C28 C43 -52.74(14) . . . . ?
Se44 P23 C24 C25 -177.85(12) . . . . ?
Se44 P23 C24 C41 56.59(15) . . . . ?
P23 C29 C30 C31 176.31(16) . . . . ?
P23 C28 C27 C26 57.5(2) . . . . ?
P23 C28 C43 C42 -60.50(19) . . . . ?
P23 C24 C25 C26 -58.8(2) . . . . ?
P23 C24 C41 C42 58.3(2) . . . . ?
P1 C12 C7 C13 -1.1(3) . . . . ?
P1 C12 C7 C8 179.64(14) . . . . ?
P1 C12 C11 C10 -179.63(15) . . . . ?
P1 C6 C5 C4 59.51(19) . . . . ?
P1 C6 C19 C20 -57.90(19) . . . . ?
P1 C2 C3 C4 -59.2(2) . . . . ?
P1 C2 C21 C20 59.76(19) . . . . ?
C12 P1 C6 C5 179.06(12) . . . . ?
C12 P1 C6 C19 -54.71(14) . . . . ?
C12 P1 C2 C3 176.64(12) . . . . ?
C12 P1 C2 C21 50.06(14) . . . . ?
C12 C7 C13 C14 60.1(3) . . . . ?
C12 C7 C13 C18 -123.7(2) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
C34 C33 C32 C31 -0.1(3) . . . . ?
C34 C35 C36 C37 175.97(17) . . . . ?
C34 C35 C40 C39 -176.51(18) . . . . ?
C7 C12 C11 C10 -1.0(3) . . . . ?
C7 C13 C14 C15 176.59(17) . . . . ?
C7 C13 C18 C17 -176.42(18) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C29 P23 C28 C27 51.45(15) . . . . ?
C29 P23 C28 C43 177.70(12) . . . . ?
C29 P23 C24 C25 -52.75(16) . . . . ?
C29 P23 C24 C41 -178.32(13) . . . . ?
C29 C34 C33 C32 -3.4(3) . . . . ?
C29 C34 C35 C36 55.7(2) . . . . ?
C29 C34 C35 C40 -128.83(19) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C28 P23 C29 C34 35.17(18) . . . . ?
C28 P23 C29 C30 -143.38(14) . . . . ?
C28 P23 C24 C25 60.98(16) . . . . ?
C28 P23 C24 C41 -64.58(15) . . . . ?
C28 C27 C26 C25 -46.4(3) . . . . ?
C28 C43 C42 C41 46.3(2) . . . . ?
C11 C12 C7 C13 -179.57(17) . . . . ?
C11 C12 C7 C8 1.1(3) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C13 C7 C8 C9 -179.85(18) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C6 P1 C12 C7 146.64(15) . . . . ?
C6 P1 C12 C11 -34.84(16) . . . . ?
C6 P1 C2 C3 65.54(13) . . . . ?
C6 P1 C2 C21 -61.04(13) . . . . ?
C6 C5 C4 C3 -45.0(2) . . . . ?
C33 C34 C29 P23 -173.98(13) . . . . ?
C33 C34 C29 C30 4.5(3) . . . . ?
C33 C34 C35 C36 -120.94(19) . . . . ?
C33 C34 C35 C40 54.6(2) . . . . ?
C33 C32 C31 C30 2.4(3) . . . . ?
C2 P1 C12 C7 42.30(18) . . . . ?
C2 P1 C12 C11 -139.18(14) . . . . ?
C2 P1 C6 C5 -65.79(13) . . . . ?
C2 P1 C6 C19 60.44(14) . . . . ?
C2 C3 C4 C5 44.8(3) . . . . ?
C2 C21 C20 C19 -47.8(2) . . . . ?
C35 C34 C29 P23 9.5(3) . . . . ?
C35 C34 C29 C30 -172.00(17) . . . . ?
C35 C34 C33 C32 173.41(17) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C35 C40 C39 C38 0.5(3) . . . . ?
C5 C6 C19 C20 63.8(2) . . . . ?
C3 C2 C21 C20 -61.7(2) . . . . ?
C36 C35 C40 C39 -0.9(3) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C8 C7 C13 C14 -120.6(2) . . . . ?
C8 C7 C13 C18 55.6(2) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C21 C2 C3 C4 63.7(2) . . . . ?
C21 C20 C19 C6 46.8(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C19 C6 C5 C4 -64.0(2) . . . . ?
C24 P23 C29 C34 139.53(16) . . . . ?
C24 P23 C29 C30 -39.03(16) . . . . ?
C24 P23 C28 C27 -59.79(14) . . . . ?
C24 P23 C28 C43 66.47(14) . . . . ?
C24 C25 C26 C27 46.8(3) . . . . ?
C24 C41 C42 C43 -45.6(3) . . . . ?
C27 C28 C43 C42 62.6(2) . . . . ?
C43 C28 C27 C26 -64.2(2) . . . . ?
C40 C35 C36 C37 0.4(3) . . . . ?
C25 C24 C41 C42 -64.5(2) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C41 C24 C25 C26 62.0(2) . . . . ?
