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#$Date: 2022-11-07 07:39:29 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061840.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_7061840
loop_
_publ_author_name
'Castro, Jesús'
'Ferraro, Valentina'
'Bortoluzzi, Marco'
_publ_section_title
;
 Visible-emitting Cu(i) complexes with N-functionalized
 benzotriazole-based ligands
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18938
_journal_page_last               18951
_journal_paper_doi               10.1039/D2NJ03165E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C72 H62 Cu2 N10 P4, 2(B F4)'
_chemical_formula_sum            'C72 H62 B2 Cu2 F8 N10 P4'
_chemical_formula_weight         1491.89
_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     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.144(2)
_cell_angle_beta                 99.259(2)
_cell_angle_gamma                109.024(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8974(8)
_cell_length_b                   13.1088(8)
_cell_length_c                   13.3025(7)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_cell_volume                     1881.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.063
_refine_diff_density_max         4.207
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1488P)²+7.7724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7986
_reflns_number_total             9358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03165e3.cif
_cod_data_source_block           Cupymbtzdppe_dim_sq
_cod_depositor_comments
'Adding full bibliography for 7061834--7061843.cif.'
_cod_original_cell_volume        1881.56(19)
_cod_database_code               7061840
_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_min   0.886
_shelx_estimated_absorpt_t_max   0.956
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
Cu Cu 0.33268(4) 0.29647(4) 0.29120(4) 0.02263(16) Uani 1 1 d . . . . .
N11 N 0.3996(3) 0.2737(3) 0.0892(3) 0.0291(7) Uani 1 1 d . . . . .
N12 N 0.4356(3) 0.3546(3) 0.2011(3) 0.0268(7) Uani 1 1 d . . . . .
N13 N 0.5266(4) 0.4489(4) 0.2215(4) 0.0349(8) Uani 1 1 d . . . . .
C14 C 0.4705(5) 0.3193(5) 0.0351(4) 0.0413(11) Uani 1 1 d . . . . .
C15 C 0.4736(7) 0.2784(6) -0.0775(5) 0.0603(17) Uani 1 1 d . . . . .
H15 H 0.419905 0.201750 -0.135866 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5581(9) 0.3553(8) -0.0975(7) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.562593 0.331301 -0.172543 0.101 Uiso 1 1 calc R U . . .
C17 C 0.6392(9) 0.4689(7) -0.0124(8) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.695664 0.519348 -0.031775 0.100 Uiso 1 1 calc R U . . .
C18 C 0.6384(7) 0.5083(6) 0.0979(6) 0.0615(19) Uani 1 1 d . . . . .
H18 H 0.694466 0.583748 0.156150 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5510(5) 0.4317(5) 0.1203(5) 0.0438(12) Uani 1 1 d . . . . .
N1 N 0.2507(3) 0.1539(3) 0.1280(3) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.1583(4) 0.0483(4) 0.0917(4) 0.0306(9) Uani 1 1 d . . . . .
H2 H 0.117304 0.035301 0.142421 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1222(4) -0.0416(4) -0.0185(4) 0.0400(11) Uani 1 1 d . . . . .
H3 H 0.056279 -0.115094 -0.044518 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1846(4) -0.0206(5) -0.0881(4) 0.0416(12) Uani 1 1 d . . . . .
H4 H 0.161226 -0.081631 -0.163515 0.050 Uiso 1 1 calc R U . . .
N5 N 0.2777(4) 0.0824(4) -0.0548(3) 0.0368(9) Uani 1 1 d . . . . .
C6 C 0.3029(4) 0.1629(4) 0.0508(4) 0.0272(8) Uani 1 1 d . . . . .
P1 P 0.57831(9) 0.75304(9) 0.58602(8) 0.0228(2) Uani 1 1 d . . . . .
C11 C 0.4627(3) 0.6224(3) 0.4617(3) 0.0239(7) Uani 1 1 d . . . . .
H11A H 0.432742 0.649673 0.407661 0.029 Uiso 1 1 calc R U . . .
H11B H 0.494793 0.565909 0.422653 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3633(4) 0.5569(4) 0.4962(3) 0.0252(8) Uani 1 1 d . . . . .
H12A H 0.327563 0.611246 0.531020 0.030 Uiso 1 1 calc R U . . .
H12B H 0.393241 0.532555 0.552998 0.030 Uiso 1 1 calc R U . . .
P2 P 0.25507(9) 0.42336(9) 0.37006(8) 0.0219(2) Uani 1 1 d . . . . .
C21 C 0.6746(4) 0.8289(4) 0.5246(4) 0.0256(8) Uani 1 1 d . . . . .
C22 C 0.6684(4) 0.7754(4) 0.4110(4) 0.0375(11) Uani 1 1 d . . . . .
H22 H 0.607309 0.699256 0.360449 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7519(5) 0.8334(5) 0.3707(5) 0.0478(14) Uani 1 1 d . . . . .
H23 H 0.746307 0.797345 0.292850 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8420(4) 0.9428(5) 0.4444(5) 0.0396(11) Uani 1 1 d . . . . .
H24 H 0.900126 0.980686 0.417852 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8479(4) 0.9971(4) 0.5564(4) 0.0360(10) Uani 1 1 d . . . . .
H25 H 0.908931 1.073526 0.606328 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7649(4) 0.9408(4) 0.5972(4) 0.0317(9) Uani 1 1 d . . . . .
H26 H 0.769876 0.978820 0.674690 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4995(3) 0.8447(3) 0.6335(3) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.4710(5) 0.8560(5) 0.7324(4) 0.0372(11) Uani 1 1 d . . . . .
H32 H 0.499879 0.823951 0.778343 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3999(5) 0.9145(5) 0.7642(4) 0.0420(12) Uani 1 1 d . . . . .
H33 H 0.380361 0.922169 0.831633 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3581(4) 0.9610(4) 0.6973(4) 0.0331(9) Uani 1 1 d . . . . .
H34 H 0.308968 0.999704 0.718501 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3871(4) 0.9518(4) 0.5999(4) 0.0302(9) Uani 1 1 d . . . . .
H35 H 0.358969 0.985229 0.555045 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4579(4) 0.8933(4) 0.5675(4) 0.0270(8) Uani 1 1 d . . . . .
H36 H 0.477728 0.886739 0.500322 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1985(3) 0.4883(4) 0.2869(4) 0.0232(7) Uani 1 1 d . . . . .
C42 C 0.1617(4) 0.4264(4) 0.1698(4) 0.0349(10) Uani 1 1 d . . . . .
H42 H 0.167542 0.352140 0.134801 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1164(6) 0.4717(6) 0.1029(5) 0.0527(15) Uani 1 1 d . . . . .
H43 H 0.090596 0.428020 0.022484 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1087(6) 0.5800(6) 0.1530(5) 0.0532(15) Uani 1 1 d . . . . .
H44 H 0.077815 0.610988 0.107097 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1454(6) 0.6428(5) 0.2684(5) 0.0491(14) Uani 1 1 d . . . . .
H45 H 0.140691 0.717745 0.302567 0.059 Uiso 1 1 calc R U . . .
C46 C 0.1898(5) 0.5977(5) 0.3364(4) 0.0403(11) Uani 1 1 d . . . . .
H46 H 0.214221 0.641523 0.416801 0.048 Uiso 1 1 calc R U . . .
C51 C 0.1257(5) 0.3620(6) 0.4144(5) 0.032(5) Uani 0.561(8) 1 d G U P A 1
C52 C 0.0144(5) 0.3371(5) 0.3553(5) 0.0333(18) Uani 0.561(8) 1 d G . P A 1
H52 H 0.002000 0.356916 0.293694 0.040 Uiso 0.561(8) 1 calc R U P A 1
C53 C -0.0789(5) 0.2833(6) 0.3864(5) 0.039(2) Uani 0.561(8) 1 d G . P A 1
H53 H -0.154986 0.266344 0.346033 0.046 Uiso 0.561(8) 1 calc R U P A 1
C54 C -0.0608(6) 0.2544(6) 0.4766(6) 0.039(3) Uani 0.561(8) 1 d G U P A 1
H54 H -0.124552 0.217631 0.497814 0.046 Uiso 0.561(8) 1 calc R U P A 1
C55 C 0.0505(6) 0.2793(6) 0.5356(6) 0.042(2) Uani 0.561(8) 1 d G U P A 1
H55 H 0.062877 0.259472 0.597241 0.050 Uiso 0.561(8) 1 calc R U P A 1
C56 C 0.1438(5) 0.3331(6) 0.5045(5) 0.037(2) Uani 0.561(8) 1 d G . P A 1
H56 H 0.219866 0.350047 0.544904 0.045 Uiso 0.561(8) 1 calc R U P A 1
C61 C 0.1517(19) 0.3649(11) 0.4290(14) 0.023(3) Uani 0.439(8) 1 d . U P A 2
C64 C -0.0206(14) 0.2582(14) 0.5081(15) 0.039(4) Uani 0.439(8) 1 d . U P A 2
H64 H -0.080207 0.221700 0.533922 0.047 Uiso 0.439(8) 1 calc R U P A 2
C62 C 0.0775(5) 0.2459(5) 0.3679(5) 0.027(2) Uani 0.439(8) 1 d G . P A 2
H62 H 0.087179 0.198450 0.299814 0.032 Uiso 0.439(8) 1 calc R U P A 2
C63 C 0.1450(11) 0.4290(10) 0.5377(10) 0.041(3) Uani 0.439(8) 1 d . . P A 2
H63 H 0.201089 0.508983 0.585239 0.049 Uiso 0.439(8) 1 calc R U P A 2
C65 C 0.0579(12) 0.3766(11) 0.5749(11) 0.048(3) Uani 0.439(8) 1 d . . P A 2
H65 H 0.051742 0.421562 0.646143 0.057 Uiso 0.439(8) 1 calc R U P A 2
C66 C -0.0128(9) 0.1929(9) 0.4046(9) 0.034(2) Uani 0.439(8) 1 d . . P A 2
H66 H -0.068185 0.112418 0.358085 0.041 Uiso 0.439(8) 1 calc R U P A 2
B1 B 0.0632(5) 0.1827(5) -0.1508(5) 0.0385(12) Uani 1 1 d D . . . .
F1 F 0.0478(5) 0.0674(4) -0.2182(4) 0.0913(9) Uani 1 1 d D . . . .
F2 F 0.0853(5) 0.2504(4) -0.2131(4) 0.0913(9) Uani 1 1 d D . . . .
F3 F -0.0447(5) 0.1830(4) -0.1455(4) 0.0913(9) Uani 1 1 d D . . . .
F4 F 0.1538(5) 0.2396(4) -0.0572(4) 0.0913(9) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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
N12 Cu N1 78.10(14) . . ?
N12 Cu P2 112.48(10) . . ?
N1 Cu P2 122.57(10) . . ?
N12 Cu P1 112.58(11) . 2_666 ?
N1 Cu P1 112.51(10) . 2_666 ?
P2 Cu P1 113.54(4) . 2_666 ?
N12 N11 C14 109.6(4) . . ?
N12 N11 C6 118.2(4) . . ?
C14 N11 C6 132.2(4) . . ?
N13 N12 N11 109.7(4) . . ?
N13 N12 Cu 137.2(3) . . ?
N11 N12 Cu 113.1(3) . . ?
N12 N13 C19 107.7(4) . . ?
N11 C14 C19 104.0(4) . . ?
N11 C14 C15 134.5(5) . . ?
C19 C14 C15 121.4(5) . . ?
C16 C15 C14 115.9(6) . . ?
C15 C16 C17 123.2(6) . . ?
C18 C17 C16 121.3(7) . . ?
C17 C18 C19 116.7(7) . . ?
N13 C19 C14 109.1(5) . . ?
N13 C19 C18 129.4(5) . . ?
C14 C19 C18 121.5(5) . . ?
C6 N1 C2 114.8(4) . . ?
C6 N1 Cu 115.7(3) . . ?
C2 N1 Cu 129.2(3) . . ?
N1 C2 C3 121.1(5) . . ?
C4 C3 C2 117.8(5) . . ?
N5 C4 C3 122.8(4) . . ?
C6 N5 C4 114.4(4) . . ?
N5 C6 N1 129.0(4) . . ?
N5 C6 N11 116.4(4) . . ?
N1 C6 N11 114.6(4) . . ?
C21 P1 C31 105.24(19) . . ?
C21 P1 C11 103.90(19) . . ?
C31 P1 C11 99.99(18) . . ?
C21 P1 Cu 113.29(13) . 2_666 ?
C31 P1 Cu 119.01(14) . 2_666 ?
C11 P1 Cu 113.59(13) . 2_666 ?
C12 C11 P1 111.4(3) . . ?
C11 C12 P2 109.2(3) . . ?
C61 P2 C41 109.2(8) . . ?
C61 P2 C12 101.2(6) . . ?
C41 P2 C12 102.61(18) . . ?
C41 P2 C51 99.7(2) . . ?
C12 P2 C51 106.7(2) . . ?
C61 P2 Cu 112.8(5) . . ?
C41 P2 Cu 118.52(13) . . ?
C12 P2 Cu 110.69(14) . . ?
C51 P2 Cu 117.0(2) . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 P1 118.0(3) . . ?
C22 C21 P1 122.9(3) . . ?
C21 C22 C23 120.4(4) . . ?
C24 C23 C22 119.9(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 120.5(4) . . ?
C21 C26 C25 120.2(4) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 P1 118.8(3) . . ?
C36 C31 P1 121.4(3) . . ?
C31 C32 C33 120.0(4) . . ?
C34 C33 C32 119.8(5) . . ?
C33 C34 C35 120.6(4) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 120.0(4) . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P2 118.6(3) . . ?
C46 C41 P2 122.8(3) . . ?
C41 C42 C43 120.6(5) . . ?
C44 C43 C42 120.1(5) . . ?
C45 C44 C43 120.1(5) . . ?
C44 C45 C46 120.5(5) . . ?
C45 C46 C41 120.2(5) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P2 122.5(3) . . ?
C56 C51 P2 117.4(3) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C63 118.2(12) . . ?
C62 C61 P2 116.7(9) . . ?
C63 C61 P2 125.0(11) . . ?
C66 C64 C65 120.5(12) . . ?
C61 C62 C66 120.8(9) . . ?
C65 C63 C61 120.7(11) . . ?
C63 C65 C64 119.7(11) . . ?
C64 C66 C62 119.7(10) . . ?
F4 B1 F1 113.3(5) . . ?
F4 B1 F3 120.7(5) . . ?
F1 B1 F3 109.2(5) . . ?
F4 B1 F2 106.1(5) . . ?
F1 B1 F2 108.2(5) . . ?
F3 B1 F2 97.5(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
Cu N12 2.072(4) . ?
Cu N1 2.090(3) . ?
Cu P2 2.2435(11) . ?
Cu P1 2.2480(11) 2_666 ?
N11 N12 1.369(5) . ?
N11 C14 1.371(7) . ?
N11 C6 1.416(6) . ?
N12 N13 1.300(5) . ?
N13 C19 1.387(7) . ?
C14 C19 1.397(8) . ?
C14 C15 1.409(7) . ?
C15 C16 1.358(11) . ?
C16 C17 1.407(12) . ?
C17 C18 1.372(10) . ?
C18 C19 1.398(8) . ?
N1 C6 1.335(6) . ?
N1 C2 1.351(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.364(8) . ?
C4 N5 1.342(7) . ?
N5 C6 1.324(5) . ?
P1 C21 1.819(5) . ?
P1 C31 1.826(4) . ?
P1 C11 1.841(4) . ?
C11 C12 1.533(6) . ?
C12 P2 1.834(4) . ?
P2 C61 1.757(14) . ?
P2 C41 1.818(4) . ?
P2 C51 1.887(6) . ?
C21 C26 1.393(6) . ?
C21 C22 1.394(6) . ?
C22 C23 1.403(8) . ?
C23 C24 1.378(7) . ?
C24 C25 1.377(8) . ?
C25 C26 1.395(7) . ?
C31 C32 1.392(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.399(7) . ?
C33 C34 1.380(7) . ?
C34 C35 1.380(7) . ?
C35 C36 1.397(6) . ?
C41 C42 1.382(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.389(7) . ?
C43 C44 1.378(8) . ?
C44 C45 1.363(8) . ?
C45 C46 1.390(7) . ?
C51 C52 1.390(4) . ?
C51 C56 1.390(4) . ?
C52 C53 1.390(4) . ?
C53 C54 1.390(4) . ?
C54 C55 1.390(4) . ?
C55 C56 1.390(4) . ?
C61 C62 1.368(17) . ?
C61 C63 1.419(17) . ?
C64 C66 1.373(19) . ?
C64 C65 1.38(2) . ?
C62 C66 1.407(12) . ?
C63 C65 1.379(16) . ?
B1 F4 1.329(7) . ?
B1 F1 1.377(6) . ?
B1 F3 1.407(7) . ?
B1 F2 1.412(7) . ?
