#------------------------------------------------------------------------------
#$Date: 2015-10-09 11:17:11 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161255 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035915.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_7035915
loop_
_publ_author_name
'Srinivas, Katam'
'Naga Babu, Chatla'
'Prabusankar, Ganesan'
_publ_section_title
;
 Linear Cu(i) chalcogenones: synthesis and application in borylation of
 unsymmetrical alkynes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15636
_journal_page_last               15644
_journal_paper_doi               10.1039/c5dt02320c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'B F4, C54 H72 Cu N4 Se2'
_chemical_formula_sum            'C54 H72 B Cu F4 N4 Se2'
_chemical_formula_weight         1085.44
_chemical_name_systematic        6
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2015-04-04
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.810(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6185(8)
_cell_length_b                   16.1577(3)
_cell_length_c                   21.2244(9)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3078
_cell_measurement_theta_min      4.5170
_cell_volume                     5717.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details
;
  1 omega  -21.00    4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 25

  2 omega  -27.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -78.0000  133.0000 25

  3 omega   35.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 26

  4 omega  -68.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000 -150.0000 96

  5 omega  -49.00  -24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 25

  6 omega  -49.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -30.0000 79

  7 omega  -14.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.1553  -57.0000   60.0000 90

  8 omega   47.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.1553  -99.0000  -90.0000 50

  9 omega   42.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000   30.0000 36

 10 omega   44.00  133.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -63.0000   90.0000 89

 11 omega   42.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -78.0000  -46.0000 93

 12 omega   49.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000  -60.0000 59

 13 omega   38.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000 -180.0000 52

 14 omega   78.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -50.0000 -150.0000 26

 15 omega   39.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000  -60.0000 54

 16 omega   40.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000   90.0000 41

 17 omega   88.00  139.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105   50.0000   60.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0092890000
_diffrn_orient_matrix_UB_12      0.0774182000
_diffrn_orient_matrix_UB_13      -0.0373057000
_diffrn_orient_matrix_UB_21      -0.0788186000
_diffrn_orient_matrix_UB_22      -0.0215552000
_diffrn_orient_matrix_UB_23      -0.0724136000
_diffrn_orient_matrix_UB_31      -0.0472712000
_diffrn_orient_matrix_UB_32      0.0514857000
_diffrn_orient_matrix_UB_33      0.0254900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10507
_diffrn_reflns_theta_full        71.319919
_diffrn_reflns_theta_max         71.45
_diffrn_reflns_theta_min         4.52
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2609
_exptl_crystal_description       block
_exptl_crystal_F_000             2239.3149
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.400
_refine_diff_density_min         -1.360546
_refine_diff_density_rms         0.161229
_refine_ls_d_res_high            0.813789
_refine_ls_d_res_low             8.886320
_refine_ls_goodness_of_fit_ref   1.030514
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030514
_refine_ls_R_factor_all          0.076284
_refine_ls_R_factor_gt           0.073631
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1679P)²+27.5247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.235445
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5048
_reflns_number_total             5445
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_database_code               7035915
_chemical_oxdiff_formula         'C48 H56 N4 Se2 B F4 Cu'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
B1 B 0.500000 0.4251(9) 0.250000 0.131(9) Uani 1.000000 S
C1 C 0.4949(2) 0.8018(3) 0.5326(2) 0.0248(8) Uani 1.000000 .
C2 C 0.4676(2) 0.7484(3) 0.6142(2) 0.0303(9) Uani 1.000000 .
H2 H 0.4511(2) 0.7442(3) 0.6478(2) 0.0364(10) Uiso 1.000000 R
C3 C 0.4956(2) 0.6866(3) 0.5918(2) 0.0292(8) Uani 1.000000 .
H3 H 0.5023(2) 0.6317(3) 0.6073(2) 0.0351(10) Uiso 1.000000 R
C4 C 0.5467(2) 0.6760(2) 0.5053(2) 0.0272(8) Uani 1.000000 .
C5 C 0.6294(3) 0.6814(3) 0.5360(3) 0.0327(9) Uani 1.000000 .
C6 C 0.6601(3) 0.6400(3) 0.4989(3) 0.0415(11) Uani 1.000000 .
H6 H 0.7148(3) 0.6427(3) 0.5173(3) 0.0498(13) Uiso 1.000000 R
C7 C 0.6111(3) 0.5950(3) 0.4354(3) 0.0456(12) Uani 1.000000 .
H7 H 0.6331(3) 0.5676(3) 0.4117(3) 0.0547(14) Uiso 1.000000 R
C8 C 0.5297(3) 0.5904(3) 0.4069(3) 0.0415(11) Uani 1.000000 .
H8 H 0.4974(3) 0.5595(3) 0.3642(3) 0.0498(13) Uiso 1.000000 R
C9 C 0.4951(3) 0.6316(2) 0.4412(3) 0.0314(9) Uani 1.000000 .
C10 C 0.4048(3) 0.6282(3) 0.4078(3) 0.0377(10) Uani 1.000000 .
H10 H 0.3934(3) 0.6567(3) 0.4420(3) 0.0453(13) Uiso 1.000000 R
C11 C 0.3757(3) 0.5401(4) 0.4001(3) 0.0517(13) Uani 1.000000 .
H11a H 0.381(3) 0.5123(9) 0.3628(19) 0.077(2) Uiso 1.000000 G
H11b H 0.4074(19) 0.5119(9) 0.4466(8) 0.077(2) Uiso 1.000000 G
H11c H 0.3205(9) 0.5402(4) 0.386(3) 0.077(2) Uiso 1.000000 G
C12 C 0.3610(3) 0.6742(5) 0.3345(4) 0.074(2) Uani 1.000000 .
H12a H 0.383(3) 0.7286(15) 0.3409(9) 0.112(3) Uiso 1.000000 G
H12b H 0.367(3) 0.644(2) 0.2983(11) 0.112(3) Uiso 1.000000 G
H12c H 0.3051(8) 0.679(4) 0.3179(19) 0.112(3) Uiso 1.000000 G
C13 C 0.6842(3) 0.7281(3) 0.6076(3) 0.0397(11) Uani 1.000000 .
H13 H 0.6507(3) 0.7594(3) 0.6207(3) 0.0476(13) Uiso 1.000000 R
C14 C 0.7350(4) 0.6676(4) 0.6702(3) 0.0616(16) Uani 1.000000 .
H14a H 0.7007(5) 0.634(2) 0.679(2) 0.092(2) Uiso 1.000000 G
H14b H 0.765(2) 0.633(2) 0.6566(13) 0.092(2) Uiso 1.000000 G
H14c H 0.771(2) 0.6978(4) 0.7144(8) 0.092(2) Uiso 1.000000 G
C15 C 0.7380(4) 0.7896(4) 0.5984(4) 0.0650(17) Uani 1.000000 .
H15a H 0.775(2) 0.7597(4) 0.590(3) 0.097(3) Uiso 1.000000 G
H15b H 0.7053(4) 0.825(2) 0.557(2) 0.097(3) Uiso 1.000000 G
H15c H 0.768(3) 0.822(2) 0.6428(13) 0.097(3) Uiso 1.000000 G
C16 C 0.4474(3) 0.9010(3) 0.5907(2) 0.0280(8) Uani 1.000000 .
C17 C 0.5096(3) 0.9484(3) 0.6484(2) 0.0324(9) Uani 1.000000 .
C18 C 0.4877(3) 1.0252(3) 0.6626(3) 0.0425(11) Uani 1.000000 .
H18 H 0.5266(3) 1.0590(3) 0.6995(3) 0.0509(13) Uiso 1.000000 R
C19 C 0.4082(4) 1.0518(3) 0.6222(3) 0.0490(13) Uani 1.000000 .
H19 H 0.3946(4) 1.1027(3) 0.6331(3) 0.0588(16) Uiso 1.000000 R
C20 C 0.3499(3) 1.0038(3) 0.5664(3) 0.0455(12) Uani 1.000000 .
H20 H 0.2974(3) 1.0233(3) 0.5393(3) 0.0545(14) Uiso 1.000000 R
C21 C 0.3677(3) 0.9268(3) 0.5497(3) 0.0352(9) Uani 1.000000 .
C22 C 0.3017(3) 0.8747(4) 0.4884(3) 0.0459(12) Uani 1.000000 .
H22 H 0.3243(3) 0.8206(4) 0.4885(3) 0.0550(15) Uiso 1.000000 R
C23 C 0.2700(4) 0.9149(7) 0.4124(4) 0.082(2) Uani 1.000000 .
H23a H 0.255(4) 0.9713(14) 0.4137(12) 0.123(4) Uiso 1.000000 G
H23b H 0.3111(15) 0.914(4) 0.4007(18) 0.123(4) Uiso 1.000000 G
H23c H 0.224(3) 0.885(3) 0.3753(7) 0.123(4) Uiso 1.000000 G
C24 C 0.2331(4) 0.8611(5) 0.5018(4) 0.0633(17) Uani 1.000000 .
H24a H 0.2543(5) 0.840(3) 0.5511(12) 0.095(3) Uiso 1.000000 G
H24b H 0.206(2) 0.9127(8) 0.496(3) 0.095(3) Uiso 1.000000 G
H24c H 0.1957(18) 0.822(3) 0.466(2) 0.095(3) Uiso 1.000000 G
C25 C 0.5948(3) 0.9168(3) 0.6926(2) 0.0367(10) Uani 1.000000 .
H25 H 0.6024(3) 0.8775(3) 0.6617(2) 0.0440(12) Uiso 1.000000 R
C26 C 0.6104(4) 0.8718(4) 0.7615(3) 0.0496(13) Uani 1.000000 .
H26a H 0.6655(8) 0.855(2) 0.7900(13) 0.074(2) Uiso 1.000000 G
H26b H 0.599(3) 0.9081(9) 0.7908(13) 0.074(2) Uiso 1.000000 G
H26c H 0.576(2) 0.8241(16) 0.7475(3) 0.074(2) Uiso 1.000000 G
C27 C 0.6551(4) 0.9873(5) 0.7136(4) 0.076(2) Uani 1.000000 .
H27a H 0.662(3) 1.016(3) 0.756(2) 0.114(3) Uiso 1.000000 G
H27b H 0.7056(12) 0.9651(7) 0.725(3) 0.114(3) Uiso 1.000000 G
H27c H 0.6354(19) 1.025(2) 0.6730(14) 0.114(3) Uiso 1.000000 G
Cu1 Cu 0.500000 1.000000 0.500000 0.0309(3) Uani 1.000000 S
F1 F 0.5644(9) 0.4574(9) 0.2397(9) 0.302(9) Uani 1.000000 .
F2 F 0.5492(5) 0.4298(5) 0.3209(4) 0.138(3) Uani 1.000000 .
N1 N 0.46784(19) 0.8201(2) 0.57773(19) 0.0251(7) Uani 1.000000 .
N2 N 0.5125(2) 0.7197(2) 0.54154(18) 0.0252(7) Uani 1.000000 .
Se1 Se 0.50850(3) 0.86795(3) 0.46817(3) 0.0325(2) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
B 0.00963 0.00408 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
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
F1 B1 F1 138.9(18) . 2_655
F2 B1 F1 88.8(7) . 2_655
F2 B1 F1 88.9(8) . .
F2 B1 F1 88.9(8) 2_655 2_655
F2 B1 F1 88.8(7) 2_655 .
F2 B1 F2 173.3(15) . 2_655
N2 C1 N1 106.4(3) . .
Se1 C1 N1 131.0(3) . .
Se1 C1 N2 122.6(3) . .
C3 C2 H2 126.2(2) . .
N1 C2 H2 126.2(2) . .
N1 C2 C3 107.5(4) . .
H3 C3 C2 126.4(2) . .
N2 C3 C2 107.1(4) . .
N2 C3 H3 126.4(2) . .
C9 C4 C5 123.7(4) . .
N2 C4 C5 118.2(4) . .
N2 C4 C9 118.1(4) . .
C6 C5 C4 116.7(4) . .
C13 C5 C4 122.3(4) . .
C13 C5 C6 121.0(4) . .
H6 C6 C5 119.3(3) . .
C7 C6 C5 121.3(5) . .
C7 C6 H6 119.3(3) . .
H7 C7 C6 119.8(3) . .
C8 C7 C6 120.4(4) . .
C8 C7 H7 119.8(3) . .
H8 C8 C7 119.6(3) . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.6(3) . .
C8 C9 C4 116.9(4) . .
C10 C9 C4 122.7(4) . .
C10 C9 C8 120.4(4) . .
H10 C10 C9 107.6(3) . .
C11 C10 C9 111.5(4) . .
C11 C10 H10 107.6(3) . .
C12 C10 C9 110.5(4) . .
C12 C10 H10 107.6(4) . .
C12 C10 C11 112.0(5) . .
H11a C11 C10 109.5 . .
H11b C11 C10 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C10 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C10 109.5 . .
H12b C12 C10 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C10 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
H13 C13 C5 108.2(2) . .
C14 C13 C5 110.3(4) . .
C14 C13 H13 108.2(4) . .
C15 C13 C5 111.4(5) . .
C15 C13 H13 108.2(3) . .
C15 C13 C14 110.4(5) . .
H14a C14 C13 109.5 . .
H14b C14 C13 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 C13 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
C21 C16 C17 123.4(4) . .
N1 C16 C17 117.2(4) . .
N1 C16 C21 119.2(4) . .
C18 C17 C16 116.4(4) . .
C25 C17 C16 121.5(4) . .
C25 C17 C18 122.1(4) . .
H18 C18 C17 119.6(3) . .
C19 C18 C17 120.9(5) . .
C19 C18 H18 119.6(3) . .
H19 C19 C18 119.7(3) . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7(3) . .
H20 C20 C19 119.4(3) . .
C21 C20 C19 121.3(5) . .
C21 C20 H20 119.4(3) . .
C20 C21 C16 117.4(5) . .
C22 C21 C16 122.6(4) . .
C22 C21 C20 120.0(4) . .
H22 C22 C21 108.2(3) . .
C23 C22 C21 110.9(5) . .
C23 C22 H22 108.2(4) . .
C24 C22 C21 110.9(5) . .
C24 C22 H22 108.2(4) . .
C24 C22 C23 110.4(5) . .
H23a C23 C22 109.5 . .
H23b C23 C22 109.5 . .
H23b C23 H23a 109.5 . .
H23c C23 C22 109.5 . .
H23c C23 H23a 109.5 . .
H23c C23 H23b 109.5 . .
H24a C24 C22 109.5 . .
H24b C24 C22 109.5 . .
H24b C24 H24a 109.5 . .
H24c C24 C22 109.5 . .
H24c C24 H24a 109.5 . .
H24c C24 H24b 109.5 . .
H25 C25 C17 108.1(2) . .
C26 C25 C17 110.9(4) . .
C26 C25 H25 108.1(3) . .
C27 C25 C17 111.3(5) . .
C27 C25 H25 108.1(4) . .
C27 C25 C26 110.2(5) . .
H26a C26 C25 109.5 . .
H26b C26 C25 109.5 . .
H26b C26 H26a 109.5 . .
H26c C26 C25 109.5 . .
H26c C26 H26a 109.5 . .
H26c C26 H26b 109.5 . .
H27a C27 C25 109.5 . .
H27b C27 C25 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C25 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
Se1 Cu1 Se1 180.0 3_676 .
C2 N1 C1 109.1(3) . .
C16 N1 C1 126.2(3) . .
C16 N1 C2 124.6(3) . .
C3 N2 C1 109.8(3) . .
C4 N2 C1 123.9(3) . .
C4 N2 C3 126.2(3) . .
Cu1 Se1 C1 105.07(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.485(13) .
B1 F1 1.485(13) 2_655
B1 F2 1.293(8) .
B1 F2 1.293(8) 2_655
C1 N1 1.351(5) .
C1 N2 1.358(5) .
C1 Se1 1.862(4) .
C2 H2 0.9300 .
C2 C3 1.342(6) .
C2 N1 1.394(5) .
C3 H3 0.9300 .
C3 N2 1.381(5) .
C4 C5 1.396(6) .
C4 C9 1.392(6) .
C4 N2 1.443(5) .
C5 C6 1.389(7) .
C5 C13 1.521(6) .
C6 H6 0.9300 .
C6 C7 1.381(8) .
C7 H7 0.9300 .
C7 C8 1.380(8) .
C8 H8 0.9300 .
C8 C9 1.398(7) .
C9 C10 1.523(6) .
C10 H10 0.9800 .
C10 C11 1.510(7) .
C10 C12 1.518(8) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 H13 0.9800 .
C13 C14 1.522(7) .
C13 C15 1.535(8) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 C17 1.414(6) .
C16 C21 1.392(6) .
C16 N1 1.435(5) .
C17 C18 1.398(7) .
C17 C25 1.511(7) .
C18 H18 0.9300 .
C18 C19 1.393(8) .
C19 H19 0.9300 .
C19 C20 1.373(9) .
C20 H20 0.9300 .
C20 C21 1.388(7) .
C21 C22 1.518(7) .
C22 H22 0.9800 .
C22 C23 1.533(9) .
C22 C24 1.532(8) .
C23 H23a 0.9600 .
C23 H23b 0.9600 .
C23 H23c 0.9600 .
C24 H24a 0.9600 .
C24 H24b 0.9600 .
C24 H24c 0.9600 .
C25 H25 0.9800 .
C25 C26 1.513(7) .
C25 C27 1.528(8) .
C26 H26a 0.9600 .
C26 H26b 0.9600 .
C26 H26c 0.9600 .
C27 H27a 0.9600 .
C27 H27b 0.9600 .
C27 H27c 0.9600 .
Cu1 Se1 2.2705(4) 3_676
Cu1 Se1 2.2705(4) .
