#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:39:29 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061835.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_7061835
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         'C46 H37 Cu N5 P2, B F4'
_chemical_formula_sum            'C46 H37 B Cu F4 N5 P2'
_chemical_formula_weight         872.09
_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
_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                76.379(2)
_cell_angle_beta                 75.218(2)
_cell_angle_gamma                80.553(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5371(7)
_cell_length_b                   13.8789(7)
_cell_length_c                   14.6175(8)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.25
_cell_volume                     2185.9(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 0.997
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            134529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7388
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_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)+(0.0569P)²+2.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9733
_reflns_number_total             10868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03165e3.cif
_cod_data_source_block           Cupymbtz_PPh3_sq
_cod_depositor_comments
'Adding full bibliography for 7061834--7061843.cif.'
_cod_database_code               7061835
_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   0.877
_shelx_estimated_absorpt_t_max   0.979
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 0.71874(2) 0.65576(2) 0.72453(2) 0.02129(7) Uani 1 1 d . . . . .
N1 N 0.60231(16) 0.72608(14) 0.83434(12) 0.0285(4) Uani 1 1 d . . . . .
C2 C 0.6002(3) 0.81656(18) 0.85319(17) 0.0403(6) Uani 1 1 d . . . . .
H2 H 0.662759 0.856677 0.818086 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5085(3) 0.8526(2) 0.9229(2) 0.0558(8) Uani 1 1 d . . . . .
H3 H 0.507024 0.916713 0.936122 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4200(3) 0.7925(2) 0.9721(2) 0.0567(8) Uani 1 1 d . . . . .
H4 H 0.357289 0.815582 1.020836 0.068 Uiso 1 1 calc R U . . .
N5 N 0.4183(2) 0.70280(18) 0.95433(14) 0.0435(5) Uani 1 1 d . . . . .
C6 C 0.50979(19) 0.67636(17) 0.88614(15) 0.0307(4) Uani 1 1 d . . . . .
N11 N 0.50926(15) 0.58286(14) 0.86460(12) 0.0278(4) Uani 1 1 d . . . . .
N12 N 0.60084(15) 0.55000(13) 0.79454(13) 0.0266(3) Uani 1 1 d . . . . .
N13 N 0.58345(17) 0.46323(14) 0.78493(14) 0.0321(4) Uani 1 1 d . . . . .
C14 C 0.4773(2) 0.4376(2) 0.85025(17) 0.0373(5) Uani 1 1 d . . . . .
C15 C 0.4205(3) 0.3503(2) 0.8683(2) 0.0544(8) Uani 1 1 d . . . . .
H15 H 0.453603 0.297379 0.834977 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3137(3) 0.3468(3) 0.9375(2) 0.0699(12) Uani 1 1 d . . . . .
H16 H 0.271146 0.290100 0.951426 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2663(3) 0.4231(3) 0.9873(2) 0.0680(11) Uani 1 1 d . . . . .
H17 H 0.192731 0.416090 1.034527 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3204(2) 0.5083(3) 0.97193(17) 0.0504(8) Uani 1 1 d . . . . .
H18 H 0.287021 0.560149 1.006529 0.060 Uiso 1 1 calc R U . . .
C19 C 0.42883(19) 0.5131(2) 0.90105(15) 0.0351(5) Uani 1 1 d . . . . .
P1 P 0.65447(4) 0.73984(4) 0.59057(4) 0.02405(11) Uani 1 1 d . . . . .
C21 C 0.50597(19) 0.80588(18) 0.62934(15) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.4814(3) 0.9083(2) 0.6188(2) 0.0529(8) Uani 1 1 d . . . . .
H22 H 0.541305 0.950042 0.581298 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3694(3) 0.9505(3) 0.6629(3) 0.0792(13) Uani 1 1 d . . . . .
H23 H 0.353062 1.020898 0.655273 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2817(3) 0.8904(3) 0.7179(2) 0.0683(11) Uani 1 1 d . . . . .
H24 H 0.206261 0.919542 0.749533 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3036(2) 0.7884(2) 0.72674(18) 0.0443(6) Uani 1 1 d . . . . .
H25 H 0.242634 0.747143 0.762990 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4153(2) 0.7462(2) 0.68240(17) 0.0350(5) Uani 1 1 d . . . . .
H26 H 0.430189 0.675899 0.688239 0.042 Uiso 1 1 calc R U . . .
C31 C 0.75223(18) 0.83138(15) 0.51371(15) 0.0263(4) Uani 1 1 d . . . . .
C32 C 0.8158(2) 0.82141(17) 0.42063(16) 0.0320(4) Uani 1 1 d . . . . .
H32 H 0.800992 0.770159 0.393318 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9005(2) 0.88613(19) 0.36778(19) 0.0405(5) Uani 1 1 d . . . . .
H33 H 0.945087 0.877713 0.305341 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9198(3) 0.9625(2) 0.4059(2) 0.0456(6) Uani 1 1 d . . . . .
H34 H 0.976333 1.007573 0.368983 0.055 Uiso 1 1 calc R U . . .
C35 C 0.8571(3) 0.97380(19) 0.4978(2) 0.0435(6) Uani 1 1 d . . . . .
H35 H 0.869840 1.027067 0.523394 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7755(2) 0.90730(17) 0.55262(17) 0.0335(5) Uani 1 1 d . . . . .
H36 H 0.735423 0.913394 0.616727 0.040 Uiso 1 1 calc R U . . .
C41 C 0.62743(17) 0.66786(16) 0.51047(14) 0.0263(4) Uani 1 1 d . . . . .
C42 C 0.67929(18) 0.56953(16) 0.51508(15) 0.0281(4) Uani 1 1 d . . . . .
H42 H 0.727872 0.540400 0.560259 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6603(2) 0.51364(18) 0.45372(17) 0.0336(5) Uani 1 1 d . . . . .
H43 H 0.696892 0.446839 0.456406 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5883(2) 0.5551(2) 0.38907(17) 0.0378(5) Uani 1 1 d . . . . .
H44 H 0.575594 0.516810 0.347230 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5344(2) 0.6525(2) 0.38489(17) 0.0390(5) Uani 1 1 d . . . . .
H45 H 0.483936 0.680343 0.340885 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5539(2) 0.70945(19) 0.44474(16) 0.0326(5) Uani 1 1 d . . . . .
H46 H 0.517648 0.776418 0.441214 0.039 Uiso 1 1 calc R U . . .
P2 P 0.91534(4) 0.62186(4) 0.72179(3) 0.01976(10) Uani 1 1 d . . . . .
C51 C 0.96895(17) 0.49065(15) 0.75709(13) 0.0218(4) Uani 1 1 d . . . . .
C52 C 0.88546(18) 0.42194(16) 0.80033(13) 0.0247(4) Uani 1 1 d . . . . .
H52 H 0.801668 0.444312 0.812850 0.030 Uiso 1 1 calc R U . . .
C53 C 0.9240(2) 0.32076(16) 0.82531(15) 0.0299(4) Uani 1 1 d . . . . .
H53 H 0.866436 0.274393 0.854235 0.036 Uiso 1 1 calc R U . . .
C54 C 1.0462(2) 0.28753(17) 0.80806(15) 0.0324(5) Uani 1 1 d . . . . .
H54 H 1.072407 0.218589 0.825813 0.039 Uiso 1 1 calc R U . . .
C55 C 1.1298(2) 0.35514(17) 0.76489(16) 0.0326(5) Uani 1 1 d . . . . .
H55 H 1.213534 0.332358 0.752778 0.039 Uiso 1 1 calc R U . . .
C56 C 1.09208(19) 0.45595(16) 0.73923(15) 0.0278(4) Uani 1 1 d . . . . .
H56 H 1.150071 0.501772 0.709359 0.033 Uiso 1 1 calc R U . . .
C61 C 0.96213(18) 0.68508(15) 0.80037(14) 0.0237(4) Uani 1 1 d . . . . .
C62 C 1.02290(19) 0.63597(17) 0.87201(14) 0.0273(4) Uani 1 1 d . . . . .
H62 H 1.048011 0.566469 0.878609 0.033 Uiso 1 1 calc R U . . .
C63 C 1.0470(2) 0.6885(2) 0.93409(17) 0.0369(5) Uani 1 1 d . . . . .
H63 H 1.086660 0.654294 0.983973 0.044 Uiso 1 1 calc R U . . .
C64 C 1.0136(2) 0.7901(2) 0.92361(18) 0.0397(5) Uani 1 1 d . . . . .
H64 H 1.030960 0.825516 0.965876 0.048 Uiso 1 1 calc R U . . .
C65 C 0.9548(2) 0.84025(19) 0.85147(18) 0.0382(5) Uani 1 1 d . . . . .
H65 H 0.932710 0.910225 0.843704 0.046 Uiso 1 1 calc R U . . .
C66 C 0.9282(2) 0.78782(17) 0.79040(15) 0.0303(4) Uani 1 1 d . . . . .
H66 H 0.886714 0.822068 0.741656 0.036 Uiso 1 1 calc R U . . .
C71 C 1.01508(17) 0.65934(15) 0.60353(13) 0.0224(4) Uani 1 1 d . . . . .
C72 C 0.99898(19) 0.62175(18) 0.52767(15) 0.0290(4) Uani 1 1 d . . . . .
H72 H 0.937133 0.580013 0.538972 0.035 Uiso 1 1 calc R U . . .
C73 C 1.0722(2) 0.6446(2) 0.43600(15) 0.0355(5) Uani 1 1 d . . . . .
H73 H 1.061611 0.617300 0.385285 0.043 Uiso 1 1 calc R U . . .
C74 C 1.1607(2) 0.70722(19) 0.41818(16) 0.0372(5) Uani 1 1 d . . . . .
H74 H 1.210231 0.723733 0.355148 0.045 Uiso 1 1 calc R U . . .
C75 C 1.1768(2) 0.74563(18) 0.49280(18) 0.0381(5) Uani 1 1 d . . . . .
H75 H 1.237584 0.788542 0.480718 0.046 Uiso 1 1 calc R U . . .
C76 C 1.1044(2) 0.72189(16) 0.58559(16) 0.0299(4) Uani 1 1 d . . . . .
H76 H 1.116163 0.748415 0.636413 0.036 Uiso 1 1 calc R U . . .
B1 B 0.6872(6) 1.0851(3) 0.7937(4) 0.0919(19) Uani 1 1 d . . . . .
F1 F 0.7430(2) 1.01400(16) 0.74743(17) 0.0813(7) Uani 1 1 d . . . . .
F2 F 0.6340(5) 1.0409(3) 0.8859(3) 0.201(3) Uani 1 1 d . . . . .
F3 F 0.7642(6) 1.1390(4) 0.8077(2) 0.241(4) Uani 1 1 d . . . . .
F4 F 0.6261(4) 1.1541(4) 0.7413(6) 0.264(4) Uani 1 1 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 78.03(7) . . ?
N12 Cu P2 120.86(5) . . ?
N1 Cu P2 119.58(5) . . ?
N12 Cu P1 106.68(5) . . ?
N1 Cu P1 102.27(5) . . ?
P2 Cu P1 120.71(2) . . ?
C6 N1 C2 114.8(2) . . ?
C6 N1 Cu 114.43(15) . . ?
C2 N1 Cu 130.37(16) . . ?
N1 C2 C3 121.3(3) . . ?
C4 C3 C2 117.6(3) . . ?
N5 C4 C3 122.7(2) . . ?
C6 N5 C4 114.5(2) . . ?
N5 C6 N1 129.1(2) . . ?
N5 C6 N11 115.7(2) . . ?
N1 C6 N11 115.15(18) . . ?
C19 N11 N12 109.25(19) . . ?
C19 N11 C6 131.38(19) . . ?
N12 N11 C6 119.37(17) . . ?
N13 N12 N11 109.94(17) . . ?
N13 N12 Cu 137.10(15) . . ?
N11 N12 Cu 112.62(13) . . ?
N12 N13 C14 107.1(2) . . ?
C19 C14 N13 109.7(2) . . ?
C19 C14 C15 121.4(3) . . ?
N13 C14 C15 129.0(3) . . ?
C16 C15 C14 115.5(3) . . ?
C15 C16 C17 122.4(3) . . ?
C18 C17 C16 123.3(3) . . ?
C17 C18 C19 114.9(3) . . ?
N11 C19 C14 104.00(19) . . ?
N11 C19 C18 133.4(3) . . ?
C14 C19 C18 122.6(2) . . ?
C31 P1 C41 105.61(9) . . ?
C31 P1 C21 107.76(10) . . ?
C41 P1 C21 102.71(10) . . ?
C31 P1 Cu 113.84(7) . . ?
C41 P1 Cu 118.06(7) . . ?
C21 P1 Cu 107.93(7) . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 124.85(19) . . ?
C26 C21 P1 115.95(18) . . ?
C21 C22 C23 120.3(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 119.6(3) . . ?
C25 C26 C21 120.8(3) . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P1 121.71(16) . . ?
C36 C31 P1 118.97(17) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C31 120.2(2) . . ?
C42 C41 C46 119.3(2) . . ?
C42 C41 P1 119.52(16) . . ?
C46 C41 P1 121.13(17) . . ?
C41 C42 C43 120.2(2) . . ?
C44 C43 C42 120.1(2) . . ?
C43 C44 C45 120.2(2) . . ?
C44 C45 C46 120.3(2) . . ?
C45 C46 C41 119.8(2) . . ?
C51 P2 C61 105.32(9) . . ?
C51 P2 C71 102.77(9) . . ?
C61 P2 C71 104.13(9) . . ?
C51 P2 Cu 115.75(6) . . ?
C61 P2 Cu 112.75(7) . . ?
C71 P2 Cu 114.84(6) . . ?
C52 C51 C56 118.77(19) . . ?
C52 C51 P2 119.35(15) . . ?
C56 C51 P2 121.85(15) . . ?
C53 C52 C51 120.50(19) . . ?
C54 C53 C52 120.1(2) . . ?
C55 C54 C53 119.8(2) . . ?
C54 C55 C56 120.3(2) . . ?
C55 C56 C51 120.4(2) . . ?
C62 C61 C66 119.13(18) . . ?
C62 C61 P2 123.65(16) . . ?
C66 C61 P2 117.12(15) . . ?
C61 C62 C63 120.1(2) . . ?
C64 C63 C62 120.4(2) . . ?
C63 C64 C65 120.0(2) . . ?
C64 C65 C66 119.8(2) . . ?
C65 C66 C61 120.4(2) . . ?
C76 C71 C72 119.05(18) . . ?
C76 C71 P2 124.13(15) . . ?
C72 C71 P2 116.82(15) . . ?
C73 C72 C71 120.7(2) . . ?
C74 C73 C72 120.1(2) . . ?
C73 C74 C75 119.6(2) . . ?
C74 C75 C76 120.6(2) . . ?
C71 C76 C75 119.9(2) . . ?
F4 B1 F1 111.9(6) . . ?
F4 B1 F3 100.4(5) . . ?
F1 B1 F3 112.0(6) . . ?
F4 B1 F2 120.9(6) . . ?
F1 B1 F2 107.9(4) . . ?
F3 B1 F2 103.1(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 2.0710(17) . ?
Cu N1 2.1309(17) . ?
Cu P2 2.2316(5) . ?
Cu P1 2.2642(6) . ?
N1 C6 1.331(3) . ?
N1 C2 1.343(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.370(5) . ?
C4 N5 1.334(4) . ?
N5 C6 1.323(3) . ?
C6 N11 1.407(3) . ?
N11 C19 1.372(3) . ?
N11 N12 1.372(2) . ?
N12 N13 1.298(3) . ?
N13 C14 1.387(3) . ?
C14 C19 1.387(4) . ?
C14 C15 1.410(3) . ?
C15 C16 1.380(5) . ?
C16 C17 1.387(6) . ?
C17 C18 1.372(5) . ?
C18 C19 1.406(3) . ?
P1 C31 1.817(2) . ?
P1 C41 1.818(2) . ?
P1 C21 1.825(2) . ?
C21 C22 1.383(4) . ?
C21 C26 1.396(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.388(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.390(3) . ?
C41 C42 1.391(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.392(3) . ?
C43 C44 1.379(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.388(3) . ?
P2 C51 1.821(2) . ?
P2 C61 1.824(2) . ?
P2 C71 1.8277(19) . ?
C51 C52 1.394(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.393(3) . ?
C53 C54 1.387(3) . ?
C54 C55 1.385(3) . ?
C55 C56 1.387(3) . ?
C61 C62 1.391(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.381(4) . ?
C64 C65 1.386(4) . ?
C65 C66 1.393(3) . ?
C71 C76 1.390(3) . ?
C71 C72 1.395(3) . ?
C72 C73 1.386(3) . ?
C73 C74 1.384(4) . ?
C74 C75 1.385(4) . ?
C75 C76 1.395(3) . ?
B1 F4 1.307(8) . ?
B1 F1 1.315(5) . ?
B1 F3 1.331(7) . ?
B1 F2 1.372(5) . ?
