#------------------------------------------------------------------------------
#$Date: 2023-08-13 01:46:09 +0300 (Sun, 13 Aug 2023) $
#$Revision: 285643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713742.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_7713742
loop_
_publ_author_name
'Das, Bhagyashree Ms'
'Sahoo, Amiya Kumar'
'Banjare, Shyam Kumar'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 Dicationic Copper(I) Complexes Bearing ENE (E = S, Se) Pincer Ligands;
 Catalytic Applications in Regioselective Cyclization of 1,6-diynes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01989F
_journal_year                    2023
_chemical_formula_moiety         'C58 H46 Cu2 N2 P4 Se4, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C59 H48 B2 Cl2 Cu2 F8 N2 P4 Se4'
_chemical_formula_weight         1596.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.231(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4083(4)
_cell_length_b                   24.9105(8)
_cell_length_c                   17.3957(6)
_cell_measurement_reflns_used    16689
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4250
_cell_measurement_theta_min      3.5330
_cell_volume                     6144.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.7987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  39.00   0.50    4.20    --    3.51 -99.00-170.00   82
  2  ω    -15.00  31.00   0.50    4.20    --   -4.14 -99.00-170.00   92
  3  ω    -13.00  33.00   0.50    4.20    --    3.51 -99.00 150.00   92
  4  ω    -13.00  31.00   0.50    4.20    --    3.51 -99.00   0.00   88
  5  ω      0.00  70.00   0.50    4.20    --    3.51  37.00  30.00  140
  6  ω      2.00  31.00   0.50    4.20    --   -4.14 -99.00 -90.00   58
  7  ω    -15.00  23.00   0.50    4.20    --   -4.14 -99.00  60.00   76
  8  ω    -25.00  20.00   0.50    4.20    --   -4.14  77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318180000
_diffrn_orient_matrix_UB_12      0.0126791000
_diffrn_orient_matrix_UB_13      -0.0304062000
_diffrn_orient_matrix_UB_21      0.0024880000
_diffrn_orient_matrix_UB_22      0.0238829000
_diffrn_orient_matrix_UB_23      0.0224073000
_diffrn_orient_matrix_UB_31      0.0385370000
_diffrn_orient_matrix_UB_32      0.0089246000
_diffrn_orient_matrix_UB_33      -0.0170028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         3.306
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0485
_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)+(0.0375P)²+10.9959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11160
_reflns_number_total             15100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01989f2.cif
_cod_data_source_block           sjp-bd-210
_cod_database_code               7713742
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C232 H196 B8 Cl8 Cu8 F36 N12 P16 Se16 '
_chemical_oxdiff_usercomment     'DARAK ORANGE RED CRYSTAL'
_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   0.479
_shelx_estimated_absorpt_t_min   0.436
_diffrn_oxdiff_digest_frames
;
010b11238a9d4057698ed2170a245bcafa00718562c
;
_diffrn_oxdiff_digest_hkl
;
018b9802a5932402945a1b8b9620013b58c844
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Se1(0.94) Se2(0.06) Cl3(0.615) Cl2(0.385) F7(0.5) F9(0.37)
 F11(0.67) F6(0.5) F8(0.63) F10(0.33)
3.a Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.662
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Se3 Se 0.29267(2) 0.46819(2) 0.68100(2) 0.01911(8) Uani 1 1 d . . . . .
Se4 Se 0.17690(3) 0.47648(2) 0.47134(2) 0.02397(9) Uani 1 1 d . . . . .
Se5 Se 0.47526(2) 0.41457(2) 0.53956(2) 0.02119(9) Uani 1 1 d . . . . .
Cu1 Cu 0.45460(3) 0.46648(2) 0.66235(3) 0.02160(10) Uani 1 1 d . . . . .
Cu2 Cu 0.31215(3) 0.43160(2) 0.54846(3) 0.02280(11) Uani 1 1 d . . . . .
P1 P 0.66530(7) 0.48921(4) 0.73931(6) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.33000(6) 0.41895(4) 0.78431(5) 0.01606(18) Uani 1 1 d . . . . .
P3 P 0.09737(6) 0.40723(4) 0.49268(5) 0.01959(19) Uani 1 1 d . . . . .
P4 P 0.44943(6) 0.32926(4) 0.53102(5) 0.01940(19) Uani 1 1 d . . . . .
N1 N 0.50779(19) 0.45010(12) 0.78120(17) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.26326(19) 0.35533(12) 0.51005(16) 0.0170(6) Uani 1 1 d . . . . .
C1 C 0.7176(3) 0.42898(17) 0.7074(2) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.7152(3) 0.4194(2) 0.6285(3) 0.0369(11) Uani 1 1 d . . . . .
H2 H 0.690801 0.445633 0.590689 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7494(3) 0.3703(2) 0.6056(3) 0.0471(13) Uani 1 1 d . . . . .
H3 H 0.747112 0.363039 0.551670 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7856(3) 0.3329(2) 0.6596(4) 0.0538(15) Uani 1 1 d . . . . .
H4 H 0.808379 0.299872 0.642949 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7898(3) 0.3422(2) 0.7380(3) 0.0466(13) Uani 1 1 d . . . . .
H5 H 0.815664 0.315859 0.775224 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7561(3) 0.39055(18) 0.7629(3) 0.0355(10) Uani 1 1 d . . . . .
H6 H 0.759141 0.397360 0.816990 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7548(3) 0.53192(16) 0.7940(2) 0.0258(8) Uani 1 1 d . . . . .
C8 C 0.8488(3) 0.51738(18) 0.8088(2) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.869024 0.484722 0.788924 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9136(3) 0.5518(2) 0.8538(3) 0.0378(10) Uani 1 1 d . . . . .
H9 H 0.978582 0.542597 0.864028 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8845(3) 0.59853(19) 0.8831(3) 0.0384(11) Uani 1 1 d . . . . .
H10 H 0.929425 0.621303 0.913819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7899(3) 0.6130(2) 0.8685(3) 0.0451(12) Uani 1 1 d . . . . .
H11 H 0.769840 0.645500 0.889053 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7253(3) 0.57971(18) 0.8237(3) 0.0403(11) Uani 1 1 d . . . . .
H12 H 0.660479 0.589384 0.812990 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5971(2) 0.46447(14) 0.8116(2) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.6329(3) 0.46233(16) 0.8912(2) 0.0267(8) Uani 1 1 d . . . . .
H14 H 0.696101 0.472765 0.910754 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5742(3) 0.44454(18) 0.9419(2) 0.0312(9) Uani 1 1 d . . . . .
H15 H 0.596978 0.442311 0.996512 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4821(3) 0.43019(16) 0.9110(2) 0.0260(8) Uani 1 1 d . . . . .
H16 H 0.440403 0.418423 0.944208 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4517(2) 0.43332(14) 0.8307(2) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.2561(2) 0.43631(15) 0.8534(2) 0.0197(7) Uani 1 1 d . . . . .
C19 C 0.2525(3) 0.48974(15) 0.8758(2) 0.0241(8) Uani 1 1 d . . . . .
H19 H 0.293268 0.515324 0.858618 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1900(3) 0.50574(18) 0.9230(2) 0.0312(9) Uani 1 1 d . . . . .
H20 H 0.188135 0.542138 0.938997 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1301(3) 0.46843(18) 0.9467(2) 0.0339(10) Uani 1 1 d . . . . .
H21 H 0.086225 0.479627 0.978299 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1329(3) 0.41515(18) 0.9255(3) 0.0340(10) Uani 1 1 d . . . . .
H22 H 0.091733 0.389869 0.942849 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1965(3) 0.39865(17) 0.8783(2) 0.0272(9) Uani 1 1 d . . . . .
H23 H 0.199096 0.362081 0.863313 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3215(2) 0.34756(15) 0.7684(2) 0.0174(7) Uani 1 1 d . . . . .
C25 C 0.3613(3) 0.31205(16) 0.8272(2) 0.0279(9) Uani 1 1 d . . . . .
H25 H 0.395596 0.325336 0.875137 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3505(3) 0.25745(17) 0.8151(3) 0.0309(9) Uani 1 1 d . . . . .
H26 H 0.377714 0.233116 0.854857 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3003(3) 0.23798(16) 0.7457(2) 0.0291(9) Uani 1 1 d . . . . .
H27 H 0.294008 0.200351 0.737446 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2590(3) 0.27320(17) 0.6881(2) 0.0301(9) Uani 1 1 d . . . . .
H28 H 0.223472 0.259775 0.640768 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2697(3) 0.32825(15) 0.6996(2) 0.0231(8) Uani 1 1 d . . . . .
H29 H 0.241520 0.352503 0.660089 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0609(2) 0.40468(15) 0.5874(2) 0.0220(8) Uani 1 1 d . . . . .
C31 C 0.0543(3) 0.45177(18) 0.6283(2) 0.0293(9) Uani 1 1 d . . . . .
H31 H 0.068880 0.485277 0.607205 0.035 Uiso 1 1 calc R U . . .
C32 C 0.0263(3) 0.4494(2) 0.7000(3) 0.0366(11) Uani 1 1 d . . . . .
H32 H 0.021771 0.481545 0.728493 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0049(3) 0.4010(2) 0.7309(3) 0.0374(11) Uani 1 1 d . . . . .
H33 H -0.013997 0.399913 0.780479 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0109(3) 0.3538(2) 0.6899(3) 0.0362(10) Uani 1 1 d . . . . .
H34 H -0.003988 0.320396 0.711109 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0387(3) 0.35569(17) 0.6174(2) 0.0294(9) Uani 1 1 d . . . . .
H35 H 0.042575 0.323605 0.588592 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0080(2) 0.39981(15) 0.4190(2) 0.0229(8) Uani 1 1 d . . . . .
C37 C -0.0956(3) 0.39408(17) 0.4400(2) 0.0292(9) Uani 1 1 d . . . . .
H37 H -0.100804 0.389923 0.493377 0.035 Uiso 1 1 calc R U . . .
C38 C -0.1763(3) 0.39445(18) 0.3823(3) 0.0371(10) Uani 1 1 d . . . . .
H38 H -0.236799 0.390667 0.396223 0.044 Uiso 1 1 calc R U . . .
C39 C -0.1683(3) 0.40028(16) 0.3052(3) 0.0327(10) Uani 1 1 d . . . . .
H39 H -0.223633 0.401503 0.266331 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0822(3) 0.40434(18) 0.2838(3) 0.0362(10) Uani 1 1 d . . . . .
H40 H -0.077932 0.407053 0.230100 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0000(3) 0.40456(18) 0.3403(2) 0.0314(9) Uani 1 1 d . . . . .
H41 H 0.060147 0.407870 0.325573 0.038 Uiso 1 1 calc R U . . .
C42 C 0.1702(2) 0.34704(14) 0.4887(2) 0.0181(7) Uani 1 1 d . . . . .
C43 C 0.1326(2) 0.29690(15) 0.4655(2) 0.0215(8) Uani 1 1 d . . . . .
H43 H 0.066272 0.291750 0.452868 0.026 Uiso 1 1 calc R U . . .
C44 C 0.1942(3) 0.25459(16) 0.4612(2) 0.0245(8) Uani 1 1 d . . . . .
H44 H 0.170661 0.219797 0.446318 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2899(3) 0.26365(15) 0.4789(2) 0.0230(8) Uani 1 1 d . . . . .
H45 H 0.333293 0.235757 0.473616 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3218(2) 0.31409(15) 0.5045(2) 0.0201(7) Uani 1 1 d . . . . .
C47 C 0.5012(3) 0.30041(16) 0.4537(2) 0.0259(8) Uani 1 1 d . . . . .
C48 C 0.4547(3) 0.30623(19) 0.3767(2) 0.0353(10) Uani 1 1 d . . . . .
H48 H 0.395038 0.323473 0.365546 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4969(4) 0.2865(2) 0.3163(3) 0.0453(12) Uani 1 1 d . . . . .
H49 H 0.465869 0.290060 0.263560 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5831(4) 0.2619(2) 0.3331(3) 0.0484(13) Uani 1 1 d . . . . .
H50 H 0.610912 0.248121 0.291539 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6304(3) 0.2566(2) 0.4088(3) 0.0463(13) Uani 1 1 d . . . . .
H51 H 0.690815 0.240146 0.419332 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5886(3) 0.27560(17) 0.4698(3) 0.0338(10) Uani 1 1 d . . . . .
H52 H 0.619960 0.271593 0.522341 0.041 Uiso 1 1 calc R U . . .
C53 C 0.4945(2) 0.29334(15) 0.6197(2) 0.0216(8) Uani 1 1 d . . . . .
C54 C 0.4885(3) 0.23741(16) 0.6216(3) 0.0313(9) Uani 1 1 d . . . . .
H54 H 0.459986 0.218171 0.576396 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5244(3) 0.21016(18) 0.6900(3) 0.0363(10) Uani 1 1 d . . . . .
H55 H 0.519930 0.172142 0.691604 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5663(3) 0.23758(19) 0.7550(2) 0.0379(11) Uani 1 1 d . . . . .
H56 H 0.591050 0.218467 0.801376 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5729(3) 0.29275(19) 0.7538(2) 0.0381(10) Uani 1 1 d . . . . .
H57 H 0.602269 0.311561 0.799124 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5364(3) 0.32075(17) 0.6862(2) 0.0286(9) Uani 1 1 d . . . . .
H58 H 0.540179 0.358815 0.685550 0.034 Uiso 1 1 calc R U . . .
Se1 Se 0.57654(3) 0.53178(2) 0.64889(2) 0.02480(10) Uani 0.94 1 d . . P A 1
Se2 Se 0.5325(6) 0.5461(3) 0.6586(5) 0.0353(19) Uiso 0.06 1 d . . P A 2
Cl1 Cl 0.31071(8) 0.63795(4) 0.89490(7) 0.0394(3) Uani 1 1 d . . . . .
C59 C 0.4108(4) 0.6421(2) 0.8510(4) 0.0665(17) Uani 1 1 d . . . . .
H59A H 0.402634 0.672667 0.814172 0.080 Uiso 1 1 calc R U . B 1
H59B H 0.465953 0.650053 0.892102 0.080 Uiso 1 1 calc R U . B 1
Cl3 Cl 0.43490(15) 0.58697(10) 0.80258(17) 0.0486(6) Uani 0.615 1 d . . P C 1
Cl2 Cl 0.4737(4) 0.5770(2) 0.8590(5) 0.099(2) Uani 0.385 1 d . . P C 2
F1 F 0.39551(19) 0.07533(9) 0.44325(17) 0.0452(7) Uani 1 1 d . . . . .
F2 F 0.28119(16) 0.13717(10) 0.44645(17) 0.0428(6) Uani 1 1 d . . . . .
F3 F 0.39487(19) 0.12601(11) 0.55259(17) 0.0470(7) Uani 1 1 d . . . . .
F4 F 0.43137(18) 0.16432(10) 0.44417(18) 0.0464(7) Uani 1 1 d . . . . .
B1 B 0.3761(3) 0.12533(19) 0.4706(3) 0.0334(11) Uani 1 1 d . . . . .
F5 F 0.4340(3) 0.27122(14) 1.11986(17) 0.0804(12) Uani 1 1 d . . . . .
B2 B 0.4023(4) 0.2783(3) 1.0405(3) 0.0471(15) Uani 1 1 d . . . . .
F7 F 0.3204(10) 0.2517(8) 1.0162(6) 0.166(7) Uani 0.5 1 d . . P D 1
F9 F 0.3915(11) 0.3355(4) 1.0250(5) 0.052(3) Uani 0.37 1 d . . P D 1
F11 F 0.4731(7) 0.2708(5) 1.0072(4) 0.118(4) Uani 0.67 1 d . . P D 1
F6 F 0.4038(7) 0.2288(3) 1.0005(4) 0.068(2) Uani 0.5 1 d . . P D -1
F8 F 0.3349(10) 0.3046(8) 1.0269(6) 0.193(7) Uani 0.63 1 d . . P D -1
F10 F 0.4641(15) 0.3108(9) 1.0081(7) 0.102(7) Uani 0.33 1 d . . P D -1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
Cu1 Se3 Cu2 66.813(17) . . ?
P2 Se3 Cu1 89.88(3) . . ?
P2 Se3 Cu2 119.95(3) . . ?
P3 Se4 Cu2 86.28(3) . . ?
Cu2 Se5 Cu1 66.407(17) . . ?
P4 Se5 Cu1 120.72(3) . . ?
P4 Se5 Cu2 91.11(3) . . ?
Se3 Cu1 Se5 112.32(2) . . ?
Se3 Cu1 Cu2 58.844(16) . . ?
Se3 Cu1 Se1 137.09(3) . . ?
Se5 Cu1 Cu2 54.351(15) . . ?
N1 Cu1 Se3 93.63(8) . . ?
N1 Cu1 Se5 130.04(8) . . ?
N1 Cu1 Cu2 138.08(8) . . ?
N1 Cu1 Se1 94.62(8) . . ?
N1 Cu1 Se2 95.8(2) . . ?
Se1 Cu1 Se5 93.69(2) . . ?
Se1 Cu1 Cu2 127.23(2) . . ?
Se2 Cu1 Se3 118.7(2) . . ?
Se2 Cu1 Se5 106.5(2) . . ?
Se2 Cu1 Cu2 124.4(2) . . ?
Se3 Cu2 Cu1 54.343(15) . . ?
Se4 Cu2 Se3 97.40(2) . . ?
Se4 Cu2 Cu1 132.80(2) . . ?
Se5 Cu2 Se3 112.71(2) . . ?
Se5 Cu2 Se4 137.49(2) . . ?
Se5 Cu2 Cu1 59.242(16) . . ?
N2 Cu2 Se3 122.00(8) . . ?
N2 Cu2 Se4 92.86(8) . . ?
N2 Cu2 Se5 95.51(8) . . ?
N2 Cu2 Cu1 133.43(8) . . ?
C1 P1 C13 103.58(18) . . ?
C1 P1 Se1 114.54(15) . . ?
C1 P1 Se2 126.6(2) . . ?
C7 P1 C1 110.63(18) . . ?
C7 P1 C13 104.81(17) . . ?
C7 P1 Se1 112.04(14) . . ?
C7 P1 Se2 110.7(2) . . ?
C13 P1 Se1 110.47(12) . . ?
C13 P1 Se2 97.0(2) . . ?
C17 P2 Se3 109.44(12) . . ?
C18 P2 Se3 109.30(12) . . ?
C18 P2 C17 107.04(16) . . ?
C18 P2 C24 107.96(16) . . ?
C24 P2 Se3 115.63(12) . . ?
C24 P2 C17 107.13(16) . . ?
C30 P3 Se4 115.83(13) . . ?
C30 P3 C42 105.36(16) . . ?
C36 P3 Se4 111.50(13) . . ?
C36 P3 C30 107.22(17) . . ?
C36 P3 C42 107.55(16) . . ?
C42 P3 Se4 108.93(12) . . ?
C46 P4 Se5 111.66(12) . . ?
C47 P4 Se5 110.82(13) . . ?
C47 P4 C46 104.89(17) . . ?
C47 P4 C53 107.91(18) . . ?
C53 P4 Se5 113.48(13) . . ?
C53 P4 C46 107.65(17) . . ?
C13 N1 Cu1 119.2(2) . . ?
C17 N1 Cu1 122.1(2) . . ?
C17 N1 C13 118.0(3) . . ?
C42 N2 Cu2 119.4(2) . . ?
C42 N2 C46 118.1(3) . . ?
C46 N2 Cu2 122.5(2) . . ?
C2 C1 P1 120.5(4) . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 P1 119.4(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 121.9(3) . . ?
C8 C7 C12 120.6(4) . . ?
C12 C7 P1 117.5(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
N1 C13 P1 114.2(3) . . ?
N1 C13 C14 122.7(3) . . ?
C14 C13 P1 123.1(3) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
N1 C17 P2 114.5(2) . . ?
N1 C17 C16 122.9(3) . . ?
C16 C17 P2 122.5(3) . . ?
C19 C18 P2 118.3(3) . . ?
C19 C18 C23 120.2(3) . . ?
C23 C18 P2 121.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 119.3(4) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 P2 120.4(3) . . ?
C29 C24 P2 119.3(3) . . ?
C29 C24 C25 120.2(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 P3 119.6(3) . . ?
C31 C30 C35 120.7(4) . . ?
C35 C30 P3 119.7(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 P3 120.8(3) . . ?
C37 C36 C41 120.4(3) . . ?
C41 C36 P3 118.6(3) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 118.7(4) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
N2 C42 P3 114.4(3) . . ?
N2 C42 C43 122.4(3) . . ?
C43 C42 P3 123.2(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(3) . . ?
C46 C45 H45 120.6 . . ?
N2 C46 P4 115.7(3) . . ?
N2 C46 C45 122.7(3) . . ?
C45 C46 P4 121.6(3) . . ?
C48 C47 P4 119.0(3) . . ?
C52 C47 P4 120.6(3) . . ?
C52 C47 C48 120.3(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.3(4) . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 119.9(4) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 P4 120.1(3) . . ?
C58 C53 P4 120.5(3) . . ?
C58 C53 C54 119.4(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.2(4) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
P1 Se1 Cu1 86.86(3) . . ?
Cu1 Se2 P1 80.2(3) . . ?
Cl1 C59 H59A 108.4 . . ?
Cl1 C59 H59B 108.4 . . ?
Cl1 C59 Cl2 110.3(3) . . ?
H59A C59 H59B 107.5 . . ?
Cl3 C59 Cl1 115.5(3) . . ?
Cl3 C59 H59A 108.4 . . ?
Cl3 C59 H59B 108.4 . . ?
F1 B1 F2 109.7(4) . . ?
F1 B1 F3 110.3(4) . . ?
F1 B1 F4 110.8(4) . . ?
F2 B1 F3 107.8(4) . . ?
F4 B1 F2 110.1(4) . . ?
F4 B1 F3 108.1(4) . . ?
F5 B2 F9 108.3(6) . . ?
F5 B2 F6 110.4(6) . . ?
F5 B2 F10 110.8(6) . . ?
F7 B2 F5 111.3(5) . . ?
F7 B2 F9 111.3(10) . . ?
F7 B2 F6 60.7(9) . . ?
F7 B2 F10 137.9(7) . . ?
F11 B2 F5 106.7(6) . . ?
F11 B2 F7 120.8(11) . . ?
F11 B2 F9 97.3(7) . . ?
F11 B2 F6 64.3(7) . . ?
F11 B2 F10 44.1(10) . . ?
F6 B2 F9 140.5(6) . . ?
F8 B2 F5 112.9(8) . . ?
F8 B2 F7 64.0(10) . . ?
F8 B2 F9 49.5(10) . . ?
F8 B2 F11 134.4(11) . . ?
F8 B2 F6 118.5(9) . . ?
F8 B2 F10 99.2(13) . . ?
F10 B2 F9 53.8(10) . . ?
F10 B2 F6 103.9(11) . . ?
B2 F7 F6 61.9(7) . . ?
F8 F7 B2 51.0(5) . . ?
F8 F7 F6 108.0(8) . . ?
F8 F9 B2 51.6(6) . . ?
F8 F9 F10 107.5(11) . . ?
F10 F9 B2 60.7(7) . . ?
B2 F11 F6 62.7(6) . . ?
F10 F11 B2 74.4(12) . . ?
F10 F11 F6 129.3(15) . . ?
B2 F6 F11 53.0(4) . . ?
F7 F6 B2 57.4(6) . . ?
F7 F6 F11 107.3(8) . . ?
B2 F8 F7 65.0(8) . . ?
F9 F8 B2 79.0(10) . . ?
F9 F8 F7 139.7(13) . . ?
F9 F10 B2 65.5(10) . . ?
F11 F10 B2 61.5(8) . . ?
F11 F10 F9 126.0(15) . . ?
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
Se3 Cu1 2.4123(6) . ?
Se3 Cu2 2.5407(6) . ?
Se3 P2 2.1633(10) . ?
Se4 Cu2 2.4328(6) . ?
Se4 P3 2.1395(11) . ?
Se5 Cu1 2.5592(6) . ?
Se5 Cu2 2.4200(6) . ?
Se5 P4 2.1581(11) . ?
Cu1 Cu2 2.7291(6) . ?
Cu1 N1 2.113(3) . ?
Cu1 Se1 2.4360(6) . ?
Cu1 Se2 2.285(8) . ?
Cu2 N2 2.094(3) . ?
P1 C1 1.810(4) . ?
P1 C7 1.807(4) . ?
P1 C13 1.836(4) . ?
P1 Se1 2.1259(11) . ?
P1 Se2 2.585(9) . ?
P2 C17 1.831(3) . ?
P2 C18 1.795(4) . ?
P2 C24 1.801(4) . ?
P3 C30 1.817(4) . ?
P3 C36 1.814(4) . ?
P3 C42 1.838(3) . ?
P4 C46 1.853(4) . ?
P4 C47 1.800(4) . ?
P4 C53 1.802(4) . ?
N1 C13 1.350(4) . ?
N1 C17 1.348(4) . ?
N2 C42 1.343(4) . ?
N2 C46 1.344(4) . ?
C1 C2 1.387(6) . ?
C1 C6 1.401(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 C12 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C18 C19 1.390(5) . ?
C18 C23 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 C29 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C35 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 C41 1.398(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.361(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(5) . ?
C47 C48 1.395(6) . ?
C47 C52 1.386(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(6) . ?
C53 C58 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
Cl1 C59 1.750(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 Cl3 1.679(7) . ?
C59 Cl2 1.851(9) . ?
F1 B1 1.379(5) . ?
F2 B1 1.389(5) . ?
F3 B1 1.404(6) . ?
F4 B1 1.385(5) . ?
F5 B2 1.387(6) . ?
B2 F7 1.354(9) . ?
B2 F9 1.455(11) . ?
B2 F11 1.272(9) . ?
B2 F6 1.416(9) . ?
B2 F8 1.161(9) . ?
B2 F10 1.395(13) . ?
F7 F6 1.400(19) . ?
F7 F8 1.342(18) . ?
F9 F8 1.127(19) . ?
F9 F10 1.29(3) . ?
F11 F6 1.435(13) . ?
F11 F10 1.007(19) . ?
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
Se3 P2 C17 N1 -28.2(3) . . . . ?
Se3 P2 C17 C16 148.1(3) . . . . ?
Se3 P2 C18 C19 -54.5(3) . . . . ?
Se3 P2 C18 C23 119.1(3) . . . . ?
Se3 P2 C24 C25 167.1(3) . . . . ?
Se3 P2 C24 C29 -17.2(3) . . . . ?
Se4 P3 C30 C31 22.8(3) . . . . ?
Se4 P3 C30 C35 -158.0(3) . . . . ?
Se4 P3 C36 C37 -127.3(3) . . . . ?
Se4 P3 C36 C41 47.4(3) . . . . ?
Se4 P3 C42 N2 29.6(3) . . . . ?
Se4 P3 C42 C43 -150.4(3) . . . . ?
Se5 P4 C46 N2 -13.2(3) . . . . ?
Se5 P4 C46 C45 165.4(3) . . . . ?
Se5 P4 C47 C48 -78.6(3) . . . . ?
Se5 P4 C47 C52 97.5(3) . . . . ?
Se5 P4 C53 C54 -175.9(3) . . . . ?
Se5 P4 C53 C58 3.3(3) . . . . ?
Cu1 N1 C13 P1 -7.5(3) . . . . ?
Cu1 N1 C13 C14 170.4(3) . . . . ?
Cu1 N1 C17 P2 6.5(4) . . . . ?
Cu1 N1 C17 C16 -169.9(3) . . . . ?
Cu2 N2 C42 P3 2.6(3) . . . . ?
Cu2 N2 C42 C43 -177.4(3) . . . . ?
Cu2 N2 C46 P4 -1.3(4) . . . . ?
Cu2 N2 C46 C45 -179.8(3) . . . . ?
P1 C1 C2 C3 -174.7(3) . . . . ?
P1 C1 C6 C5 175.0(3) . . . . ?
P1 C7 C8 C9 -178.0(3) . . . . ?
P1 C7 C12 C11 177.5(4) . . . . ?
P1 C13 C14 C15 177.8(3) . . . . ?
P2 C18 C19 C20 173.8(3) . . . . ?
P2 C18 C23 C22 -173.1(3) . . . . ?
P2 C24 C25 C26 177.2(3) . . . . ?
P2 C24 C29 C28 -177.1(3) . . . . ?
P3 C30 C31 C32 179.9(3) . . . . ?
P3 C30 C35 C34 179.9(3) . . . . ?
P3 C36 C37 C38 172.9(3) . . . . ?
P3 C36 C41 C40 -173.6(3) . . . . ?
P3 C42 C43 C44 177.2(3) . . . . ?
P4 C47 C48 C49 176.6(3) . . . . ?
P4 C47 C52 C51 -175.8(3) . . . . ?
P4 C53 C54 C55 179.3(3) . . . . ?
P4 C53 C58 C57 -178.6(3) . . . . ?
N1 C13 C14 C15 0.0(6) . . . . ?
N2 C42 C43 C44 -2.8(5) . . . . ?
C1 P1 C7 C8 -1.4(4) . . . . ?
C1 P1 C7 C12 -179.1(3) . . . . ?
C1 P1 C13 N1 -88.9(3) . . . . ?
C1 P1 C13 C14 93.1(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 P1 C1 C2 -114.5(3) . . . . ?
C7 P1 C1 C6 69.1(4) . . . . ?
C7 P1 C13 N1 155.0(3) . . . . ?
C7 P1 C13 C14 -22.9(4) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C13 P1 C1 C2 133.7(3) . . . . ?
C13 P1 C1 C6 -42.7(4) . . . . ?
C13 P1 C7 C8 109.6(3) . . . . ?
C13 P1 C7 C12 -68.0(4) . . . . ?
C13 N1 C17 P2 176.2(3) . . . . ?
C13 N1 C17 C16 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 P2 -176.5(3) . . . . ?
C15 C16 C17 N1 -0.5(6) . . . . ?
C17 P2 C18 C19 64.0(3) . . . . ?
C17 P2 C18 C23 -122.4(3) . . . . ?
C17 P2 C24 C25 44.8(3) . . . . ?
C17 P2 C24 C29 -139.5(3) . . . . ?
C17 N1 C13 P1 -177.6(3) . . . . ?
C17 N1 C13 C14 0.3(5) . . . . ?
C18 P2 C17 N1 -146.6(3) . . . . ?
C18 P2 C17 C16 29.8(4) . . . . ?
C18 P2 C24 C25 -70.2(3) . . . . ?
C18 P2 C24 C29 105.5(3) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C18 C23 C22 0.4(6) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C23 C18 C19 C20 0.1(6) . . . . ?
C24 P2 C17 N1 97.8(3) . . . . ?
C24 P2 C17 C16 -85.8(3) . . . . ?
C24 P2 C18 C19 179.0(3) . . . . ?
C24 P2 C18 C23 -7.4(4) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C24 C29 C28 -1.4(5) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C29 C24 C25 C26 1.6(6) . . . . ?
C30 P3 C36 C37 0.5(4) . . . . ?
C30 P3 C36 C41 175.2(3) . . . . ?
C30 P3 C42 N2 -95.3(3) . . . . ?
C30 P3 C42 C43 84.7(3) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C30 0.5(6) . . . . ?
C35 C30 C31 C32 0.7(6) . . . . ?
C36 P3 C30 C31 -102.4(3) . . . . ?
C36 P3 C30 C35 76.8(3) . . . . ?
C36 P3 C42 N2 150.6(3) . . . . ?
C36 P3 C42 C43 -29.4(4) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C37 C36 C41 C40 1.1(6) . . . . ?
C37 C38 C39 C40 1.7(7) . . . . ?
C38 C39 C40 C41 -2.3(7) . . . . ?
C39 C40 C41 C36 0.8(6) . . . . ?
C41 C36 C37 C38 -1.6(6) . . . . ?
C42 P3 C30 C31 143.2(3) . . . . ?
C42 P3 C30 C35 -37.6(3) . . . . ?
C42 P3 C36 C37 113.4(3) . . . . ?
C42 P3 C36 C41 -72.0(3) . . . . ?
C42 N2 C46 P4 177.5(2) . . . . ?
C42 N2 C46 C45 -1.0(5) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 3.5(5) . . . . ?
C44 C45 C46 P4 179.0(3) . . . . ?
C44 C45 C46 N2 -2.6(6) . . . . ?
C46 P4 C47 C48 42.0(4) . . . . ?
C46 P4 C47 C52 -141.9(3) . . . . ?
C46 P4 C53 C54 60.0(3) . . . . ?
C46 P4 C53 C58 -120.8(3) . . . . ?
C46 N2 C42 P3 -176.2(3) . . . . ?
C46 N2 C42 C43 3.8(5) . . . . ?
C47 P4 C46 N2 -133.2(3) . . . . ?
C47 P4 C46 C45 45.3(3) . . . . ?
C47 P4 C53 C54 -52.7(3) . . . . ?
C47 P4 C53 C58 126.5(3) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C48 C49 C50 C51 -0.8(8) . . . . ?
C49 C50 C51 C52 1.5(8) . . . . ?
C50 C51 C52 C47 -1.2(7) . . . . ?
C52 C47 C48 C49 0.5(6) . . . . ?
C53 P4 C46 N2 112.0(3) . . . . ?
C53 P4 C46 C45 -69.4(3) . . . . ?
C53 P4 C47 C48 156.6(3) . . . . ?
C53 P4 C47 C52 -27.3(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C53 C58 C57 0.7(6) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C58 C53 C54 C55 0.0(6) . . . . ?
Se1 P1 C1 C2 13.3(4) . . . . ?
Se1 P1 C1 C6 -163.1(3) . . . . ?
Se1 P1 C7 C8 -130.5(3) . . . . ?
Se1 P1 C7 C12 51.8(4) . . . . ?
Se1 P1 C13 N1 34.2(3) . . . . ?
Se1 P1 C13 C14 -143.8(3) . . . . ?
Se2 P1 C1 C2 24.1(4) . . . . ?
Se2 P1 C1 C6 -152.3(4) . . . . ?
Se2 P1 C7 C8 -146.8(4) . . . . ?
Se2 P1 C7 C12 35.5(4) . . . . ?
Se2 P1 C13 N1 41.4(3) . . . . ?
Se2 P1 C13 C14 -136.6(4) . . . . ?
F5 B2 F7 F6 -102.1(7) . . . . ?
F5 B2 F7 F8 105.9(10) . . . . ?
F5 B2 F9 F8 -104.8(10) . . . . ?
F5 B2 F9 F10 102.8(8) . . . . ?
F5 B2 F11 F6 105.0(6) . . . . ?
F5 B2 F11 F10 -103.0(9) . . . . ?
F5 B2 F6 F7 103.6(6) . . . . ?
F5 B2 F6 F11 -99.2(6) . . . . ?
F5 B2 F8 F7 -103.4(7) . . . . ?
F5 B2 F8 F9 95.0(10) . . . . ?
F5 B2 F10 F9 -97.9(8) . . . . ?
F5 B2 F10 F11 92.7(10) . . . . ?
B2 F7 F6 F11 -18.9(6) . . . . ?
B2 F7 F8 F9 28.7(16) . . . . ?
B2 F9 F8 F7 -26.3(15) . . . . ?
B2 F9 F10 F11 11.6(12) . . . . ?
B2 F11 F6 F7 20.0(6) . . . . ?
B2 F11 F10 F9 -12.0(13) . . . . ?
F7 B2 F9 F8 17.8(12) . . . . ?
F7 B2 F9 F10 -134.6(10) . . . . ?
F7 B2 F11 F6 -23.2(9) . . . . ?
F7 B2 F11 F10 128.8(12) . . . . ?
F7 B2 F6 F11 157.2(7) . . . . ?
F7 B2 F8 F9 -161.6(12) . . . . ?
F7 B2 F10 F9 82(2) . . . . ?
F7 B2 F10 F11 -87(2) . . . . ?
F9 B2 F7 F6 137.0(8) . . . . ?
F9 B2 F7 F8 -14.9(11) . . . . ?
F9 B2 F11 F6 -143.3(7) . . . . ?
F9 B2 F11 F10 8.6(9) . . . . ?
F9 B2 F6 F7 -88.5(14) . . . . ?
F9 B2 F6 F11 68.7(12) . . . . ?
F9 B2 F8 F7 161.6(12) . . . . ?
F9 B2 F10 F11 -169.4(12) . . . . ?
F11 B2 F7 F6 24.0(9) . . . . ?
F11 B2 F7 F8 -128.0(12) . . . . ?
F11 B2 F9 F8 144.9(10) . . . . ?
F11 B2 F9 F10 -7.4(8) . . . . ?
F11 B2 F6 F7 -157.2(7) . . . . ?
F11 B2 F8 F7 108.6(16) . . . . ?
F11 B2 F8 F9 -53.0(14) . . . . ?
F11 B2 F10 F9 169.4(12) . . . . ?
F6 B2 F7 F8 -152.0(10) . . . . ?
F6 B2 F9 F8 87.1(14) . . . . ?
F6 B2 F9 F10 -65.2(14) . . . . ?
F6 B2 F11 F10 152.0(10) . . . . ?
F6 B2 F8 F7 27.8(12) . . . . ?
F6 B2 F8 F9 -133.8(9) . . . . ?
F6 B2 F10 F9 143.5(8) . . . . ?
F6 B2 F10 F11 -25.8(10) . . . . ?
F6 F7 F8 B2 -25.8(9) . . . . ?
F6 F7 F8 F9 3(2) . . . . ?
F6 F11 F10 B2 32.6(11) . . . . ?
F6 F11 F10 F9 21(2) . . . . ?
F8 B2 F7 F6 152.0(10) . . . . ?
F8 B2 F9 F10 -152.3(12) . . . . ?
F8 B2 F11 F6 -105.6(14) . . . . ?
F8 B2 F11 F10 46.4(17) . . . . ?
F8 B2 F6 F7 -28.7(12) . . . . ?
F8 B2 F6 F11 128.5(13) . . . . ?
F8 B2 F10 F9 21.0(9) . . . . ?
F8 B2 F10 F11 -148.4(10) . . . . ?
F8 F7 F6 B2 22.6(7) . . . . ?
F8 F7 F6 F11 3.7(10) . . . . ?
F8 F9 F10 B2 -22.4(10) . . . . ?
F8 F9 F10 F11 -11(2) . . . . ?
F10 B2 F7 F6 78(2) . . . . ?
F10 B2 F7 F8 -74(2) . . . . ?
F10 B2 F9 F8 152.3(12) . . . . ?
F10 B2 F11 F6 -152.0(10) . . . . ?
F10 B2 F6 F7 -137.5(10) . . . . ?
F10 B2 F6 F11 19.7(8) . . . . ?
F10 B2 F8 F7 139.2(10) . . . . ?
F10 B2 F8 F9 -22.3(11) . . . . ?
F10 F9 F8 B2 25.1(11) . . . . ?
F10 F9 F8 F7 -1(2) . . . . ?
F10 F11 F6 B2 -35.8(13) . . . . ?
F10 F11 F6 F7 -15.7(16) . . . . ?
