#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306048.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_4306048
loop_
_publ_author_name
'Gaël Zucchi'
'Olivier Maury'
'Pierre Thuéry'
'Michel Ephritikhine'
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      Bât. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       gael.zucchi@cea.fr
_publ_contact_author_fax         '33 (0) 1 69 08 66 40'
_publ_contact_author_name        'G. Zucchi'
_publ_contact_author_phone       '33 (0) 1 69 08 64 36'
_publ_section_title
;
Structural Diversity in Neodymium Bipyrimidine Compounds with Near Infrared
Luminescence: from Mono- and Binuclear Complexes to Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10398
_journal_page_last               10406
_journal_paper_doi               10.1021/ic800967x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C78 H56 F18 N8 Nd2 O14'
_chemical_formula_weight         1959.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.910(3)
_cell_angle_beta                 103.016(3)
_cell_angle_gamma                90.116(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8931(4)
_cell_length_b                   12.3048(7)
_cell_length_c                   16.4237(10)
_cell_measurement_reflns_used    51768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.12
_cell_volume                     1903.53(18)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and two ω scans with 2° steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51768
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light purple'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.468
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                6414
_reflns_number_total             7203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800967x_si_002_4.cif
_cod_data_source_block           3.bpym
_cod_database_code               4306048
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 0.750624(16) 0.649883(13) 0.677618(11) 0.02132(6) Uani 1 1 d . . .
O1A O 0.6399(2) 0.74882(18) 0.56959(15) 0.0277(5) Uani 1 1 d . . .
O2A O 0.9267(2) 0.71260(18) 0.61459(15) 0.0274(5) Uani 1 1 d . . .
F1A F 1.1303(2) 0.78087(19) 0.52473(15) 0.0455(6) Uani 1 1 d . . .
F2A F 1.0796(2) 0.94764(18) 0.57541(17) 0.0503(7) Uani 1 1 d . . .
F3A F 1.1620(2) 0.84047(18) 0.66050(14) 0.0397(5) Uani 1 1 d . . .
C1A C 0.5675(3) 0.8527(3) 0.4630(2) 0.0272(8) Uani 1 1 d . . .
C2A C 0.4284(3) 0.8355(3) 0.4635(2) 0.0304(8) Uani 1 1 d . . .
H2A H 0.4057 0.8002 0.5039 0.036 Uiso 1 1 calc R . .
C3A C 0.3245(4) 0.8702(3) 0.4050(2) 0.0353(9) Uani 1 1 d . . .
H3A H 0.2321 0.8587 0.4063 0.042 Uiso 1 1 calc R . .
C4A C 0.3564(4) 0.9225(3) 0.3438(2) 0.0366(9) Uani 1 1 d . . .
H4A H 0.2859 0.9461 0.3044 0.044 Uiso 1 1 calc R . .
C5A C 0.4949(4) 0.9392(3) 0.3419(2) 0.0375(9) Uani 1 1 d . . .
H5A H 0.5170 0.9738 0.3010 0.045 Uiso 1 1 calc R . .
C6A C 0.5992(4) 0.9043(3) 0.4006(2) 0.0345(9) Uani 1 1 d . . .
H6A H 0.6914 0.9151 0.3987 0.041 Uiso 1 1 calc R . .
C7A C 0.6770(3) 0.8137(3) 0.5273(2) 0.0270(8) Uani 1 1 d . . .
C8A C 0.8196(3) 0.8494(3) 0.5402(2) 0.0276(8) Uani 1 1 d . . .
H8A H 0.8394 0.9110 0.5194 0.033 Uiso 1 1 calc R . .
C9A C 0.9279(3) 0.7977(3) 0.5814(2) 0.0275(8) Uani 1 1 d . . .
C10A C 1.0752(4) 0.8424(3) 0.5855(2) 0.0334(9) Uani 1 1 d . . .
O1B O 0.6866(2) 0.49433(17) 0.73350(15) 0.0260(5) Uani 1 1 d . . .
O2B O 0.9232(2) 0.50829(18) 0.66782(15) 0.0269(5) Uani 1 1 d . . .
F1B F 1.0892(2) 0.26192(18) 0.69122(17) 0.0507(7) Uani 1 1 d . . .
F2B F 1.0852(2) 0.36022(17) 0.59628(14) 0.0399(5) Uani 1 1 d . . .
F3B F 1.1890(2) 0.42646(19) 0.72783(15) 0.0414(6) Uani 1 1 d . . .
C1B C 0.6582(3) 0.3438(3) 0.7976(2) 0.0275(8) Uani 1 1 d . . .
C2B C 0.7260(4) 0.2831(3) 0.8567(2) 0.0300(8) Uani 1 1 d . . .
H2B H 0.8221 0.2796 0.8680 0.036 Uiso 1 1 calc R . .
C3B C 0.6493(4) 0.2280(3) 0.8984(2) 0.0333(9) Uani 1 1 d . . .
H3B H 0.6947 0.1898 0.9392 0.040 Uiso 1 1 calc R . .
C4B C 0.5064(4) 0.2294(3) 0.8798(2) 0.0335(9) Uani 1 1 d . . .
H4B H 0.4553 0.1908 0.9069 0.040 Uiso 1 1 calc R . .
C5B C 0.4388(4) 0.2887(3) 0.8206(2) 0.0338(9) Uani 1 1 d . . .
H5B H 0.3424 0.2893 0.8076 0.041 Uiso 1 1 calc R . .
C6B C 0.5147(3) 0.3471(3) 0.7806(2) 0.0298(8) Uani 1 1 d . . .
H6B H 0.4691 0.3887 0.7424 0.036 Uiso 1 1 calc R . .
C7B C 0.7384(3) 0.4071(3) 0.7538(2) 0.0261(7) Uani 1 1 d . . .
C8B C 0.8645(3) 0.3667(3) 0.7361(2) 0.0308(8) Uani 1 1 d . . .
H8B H 0.8959 0.3018 0.7531 0.037 Uiso 1 1 calc R . .
C9B C 0.9432(3) 0.4194(3) 0.6948(2) 0.0273(8) Uani 1 1 d . . .
C10B C 1.0761(4) 0.3652(3) 0.6773(3) 0.0336(9) Uani 1 1 d . . .
O1C O 0.8188(2) 0.84648(18) 0.74517(15) 0.0293(5) Uani 1 1 d . . .
O2C O 0.6062(2) 0.72849(18) 0.77487(15) 0.0277(5) Uani 1 1 d . . .
F1C F 0.3621(2) 0.8302(2) 0.81250(17) 0.0589(7) Uani 1 1 d . . .
F2C F 0.4838(3) 0.9097(2) 0.93448(19) 0.0696(8) Uani 1 1 d . . .
F3C F 0.4614(3) 0.7332(2) 0.89840(17) 0.0592(8) Uani 1 1 d . . .
C1C C 0.9198(4) 1.0073(3) 0.8461(2) 0.0321(8) Uani 1 1 d . . .
C2C C 1.0070(4) 1.0260(3) 0.7942(3) 0.0390(9) Uani 1 1 d . . .
H2C H 0.9934 0.9840 0.7387 0.047 Uiso 1 1 calc R . .
C3C C 1.1141(4) 1.1069(3) 0.8249(3) 0.0448(10) Uani 1 1 d . . .
H3C H 1.1733 1.1177 0.7903 0.054 Uiso 1 1 calc R . .
C4C C 1.1337(4) 1.1715(3) 0.9063(3) 0.0442(10) Uani 1 1 d . . .
H4C H 1.2048 1.2266 0.9259 0.053 Uiso 1 1 calc R . .
C5C C 1.0477(4) 1.1544(3) 0.9592(3) 0.0411(9) Uani 1 1 d . . .
H5C H 1.0611 1.1975 1.0142 0.049 Uiso 1 1 calc R . .
C6C C 0.9408(4) 1.0718(3) 0.9286(3) 0.0351(9) Uani 1 1 d . . .
H6C H 0.8830 1.0597 0.9637 0.042 Uiso 1 1 calc R . .
C7C C 0.8085(4) 0.9141(3) 0.8109(2) 0.0291(8) Uani 1 1 d . . .
C8C C 0.6968(3) 0.9092(3) 0.8518(2) 0.0304(8) Uani 1 1 d . . .
H8C H 0.6861 0.9684 0.8950 0.036 Uiso 1 1 calc R . .
C9C C 0.6047(4) 0.8186(3) 0.8286(2) 0.0310(8) Uani 1 1 d . . .
C10C C 0.4794(4) 0.8241(3) 0.8703(3) 0.0349(9) Uani 1 1 d . . .
O1 O 0.9295(2) 0.67241(19) 0.81943(15) 0.0279(5) Uani 1 1 d . . .
H1 H 0.9349 0.6224 0.8594 0.033 Uiso 1 1 d R . .
N1 N 0.4795(3) 0.5741(2) 0.60325(18) 0.0238(6) Uani 1 1 d . . .
N2 N 0.3133(3) 0.4880(2) 0.47626(18) 0.0247(6) Uani 1 1 d . . .
N3 N 0.8595(3) 0.5617(2) 0.93677(19) 0.0283(6) Uani 1 1 d . . .
N4 N 0.8709(3) 0.4809(2) 1.0590(2) 0.0327(7) Uani 1 1 d . . .
C1 C 0.4427(3) 0.5176(3) 0.5225(2) 0.0237(7) Uani 1 1 d . . .
C2 C 0.3744(3) 0.6029(3) 0.6418(2) 0.0283(8) Uani 1 1 d . . .
H2 H 0.3950 0.6415 0.6985 0.034 Uiso 1 1 calc R . .
C3 C 0.2374(3) 0.5772(3) 0.6002(2) 0.0273(8) Uani 1 1 d . . .
H3 H 0.1659 0.5983 0.6276 0.033 Uiso 1 1 calc R . .
C4 C 0.2101(3) 0.5191(3) 0.5166(2) 0.0284(8) Uani 1 1 d . . .
H4 H 0.1183 0.5007 0.4872 0.034 Uiso 1 1 calc R . .
C5 C 1.0705(3) 0.7095(3) 0.8267(2) 0.0333(8) Uani 1 1 d . . .
H5D H 1.1202 0.6484 0.8033 0.050 Uiso 1 1 calc R . .
H5E H 1.1145 0.7372 0.8858 0.050 Uiso 1 1 calc R . .
H5F H 1.0710 0.7676 0.7957 0.050 Uiso 1 1 calc R . .
C6 C 0.9257(3) 0.5118(3) 0.9990(2) 0.0270(7) Uani 1 1 d . . .
C7 C 0.7270(3) 0.5827(3) 0.9353(2) 0.0306(8) Uani 1 1 d . . .
H7 H 0.6771 0.6157 0.8926 0.037 Uiso 1 1 calc R . .
C8 C 0.6612(4) 0.5568(3) 0.9955(2) 0.0327(8) Uani 1 1 d . . .
H8 H 0.5697 0.5741 0.9953 0.039 Uiso 1 1 calc R . .
C9 C 0.7383(4) 0.5042(3) 1.0557(2) 0.0362(9) Uani 1 1 d . . .
H9 H 0.6959 0.4841 1.0959 0.043 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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
O2A Nd O1A 71.56(7) . . ?
O2A Nd O1B 141.46(6) . . ?
O1A Nd O1B 136.03(8) . . ?
O2A Nd O2C 138.50(8) . . ?
O1A Nd O2C 93.01(7) . . ?
O1B Nd O2C 75.42(7) . . ?
O2A Nd O2B 71.12(6) . . ?
O1A Nd O2B 128.27(7) . . ?
O1B Nd O2B 70.34(6) . . ?
O2C Nd O2B 138.29(7) . . ?
O2A Nd O1C 70.95(7) . . ?
O1A Nd O1C 76.51(8) . . ?
O1B Nd O1C 132.37(7) . . ?
O2C Nd O1C 67.99(7) . . ?
O2B Nd O1C 121.66(8) . . ?
O2A Nd O1 89.36(7) . . ?
O1A Nd O1 143.17(8) . . ?
O1B Nd O1 77.62(7) . . ?
O2C Nd O1 80.60(7) . . ?
O2B Nd O1 69.54(8) . . ?
O1C Nd O1 67.42(7) . . ?
O2A Nd N2 80.24(8) . 2_666 ?
O1A Nd N2 69.70(8) . 2_666 ?
O1B Nd N2 86.33(8) . 2_666 ?
O2C Nd N2 131.28(8) . 2_666 ?
O2B Nd N2 69.75(8) . 2_666 ?
O1C Nd N2 141.03(7) . 2_666 ?
O1 Nd N2 139.19(7) . 2_666 ?
O2A Nd N1 129.88(8) . . ?
O1A Nd N1 67.37(7) . . ?
O1B Nd N1 68.73(7) . . ?
O2C Nd N1 71.72(8) . . ?
O2B Nd N1 115.08(8) . . ?
O1C Nd N1 123.23(7) . . ?
O1 Nd N1 140.58(7) . . ?
N2 Nd N1 59.56(7) 2_666 . ?
C7A O1A Nd 137.2(2) . . ?
C9A O2A Nd 128.38(18) . . ?
C2A C1A C6A 118.7(3) . . ?
C2A C1A C7A 119.0(3) . . ?
C6A C1A C7A 122.3(3) . . ?
C3A C2A C1A 120.7(3) . . ?
C2A C3A C4A 120.5(3) . . ?
C3A C4A C5A 119.5(3) . . ?
C6A C5A C4A 120.0(3) . . ?
C5A C6A C1A 120.7(3) . . ?
O1A C7A C8A 121.7(3) . . ?
O1A C7A C1A 117.9(3) . . ?
C8A C7A C1A 120.3(3) . . ?
C9A C8A C7A 123.3(3) . . ?
O2A C9A C8A 129.6(3) . . ?
O2A C9A C10A 113.4(3) . . ?
C8A C9A C10A 116.9(3) . . ?
F3A C10A F1A 106.6(3) . . ?
F3A C10A F2A 106.5(3) . . ?
F1A C10A F2A 106.9(2) . . ?
F3A C10A C9A 111.8(3) . . ?
F1A C10A C9A 111.5(3) . . ?
F2A C10A C9A 113.3(3) . . ?
C7B O1B Nd 138.88(19) . . ?
C9B O2B Nd 133.71(19) . . ?
C6B C1B C2B 119.4(3) . . ?
C6B C1B C7B 119.5(3) . . ?
C2B C1B C7B 121.1(3) . . ?
C3B C2B C1B 119.9(3) . . ?
C4B C3B C2B 120.4(3) . . ?
C3B C4B C5B 119.8(3) . . ?
C6B C5B C4B 120.2(3) . . ?
C1B C6B C5B 120.2(3) . . ?
O1B C7B C8B 123.7(3) . . ?
O1B C7B C1B 116.9(2) . . ?
C8B C7B C1B 119.4(3) . . ?
C9B C8B C7B 122.8(3) . . ?
O2B C9B C8B 129.8(3) . . ?
O2B C9B C10B 112.6(3) . . ?
C8B C9B C10B 117.6(3) . . ?
F1B C10B F2B 107.0(3) . . ?
F1B C10B F3B 106.7(3) . . ?
F2B C10B F3B 106.4(3) . . ?
F1B C10B C9B 114.6(3) . . ?
F2B C10B C9B 111.5(3) . . ?
F3B C10B C9B 110.1(3) . . ?
C7C O1C Nd 137.8(2) . . ?
C9C O2C Nd 136.9(2) . . ?
C2C C1C C6C 119.2(4) . . ?
C2C C1C C7C 118.1(4) . . ?
C6C C1C C7C 122.7(3) . . ?
C3C C2C C1C 120.2(4) . . ?
C4C C3C C2C 120.6(4) . . ?
C3C C4C C5C 120.2(4) . . ?
C4C C5C C6C 119.2(4) . . ?
C1C C6C C5C 120.6(3) . . ?
O1C C7C C8C 123.3(4) . . ?
O1C C7C C1C 117.0(3) . . ?
C8C C7C C1C 119.7(3) . . ?
C9C C8C C7C 121.0(3) . . ?
O2C C9C C8C 128.6(3) . . ?
O2C C9C C10C 113.5(3) . . ?
C8C C9C C10C 117.9(3) . . ?
F2C C10C F3C 107.3(3) . . ?
F2C C10C F1C 106.2(3) . . ?
F3C C10C F1C 105.2(3) . . ?
F2C C10C C9C 115.1(3) . . ?
F3C C10C C9C 112.1(3) . . ?
F1C C10C C9C 110.2(3) . . ?
C5 O1 Nd 120.52(18) . . ?
C1 N1 C2 115.7(3) . . ?
C1 N1 Nd 121.30(18) . . ?
C2 N1 Nd 122.5(2) . . ?
C1 N2 C4 115.9(3) . . ?
C1 N2 Nd 124.83(19) . 2_666 ?
C4 N2 Nd 118.7(2) . 2_666 ?
C7 N3 C6 116.3(3) . . ?
C9 N4 C6 115.5(3) . . ?
N1 C1 N2 126.9(3) . . ?
N1 C1 C1 117.4(4) . 2_666 ?
N2 C1 C1 115.7(4) . 2_666 ?
N1 C2 C3 122.3(3) . . ?
C2 C3 C4 117.5(3) . . ?
N2 C4 C3 121.7(3) . . ?
N4 C6 N3 126.3(3) . . ?
N4 C6 C6 117.1(3) . 2_767 ?
N3 C6 C6 116.6(3) . 2_767 ?
N3 C7 C8 122.1(3) . . ?
C9 C8 C7 116.7(3) . . ?
N4 C9 C8 123.1(3) . . ?
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
Nd O2A 2.4162(19) . ?
Nd O1A 2.4190(19) . ?
Nd O1B 2.4270(19) . ?
Nd O2C 2.434(2) . ?
Nd O2B 2.4490(19) . ?
Nd O1C 2.467(2) . ?
Nd O1 2.551(2) . ?
Nd N2 2.678(3) 2_666 ?
Nd N1 2.756(3) . ?
O1A C7A 1.263(3) . ?
O2A C9A 1.277(3) . ?
F1A C10A 1.342(4) . ?
F2A C10A 1.341(4) . ?
F3A C10A 1.338(4) . ?
C1A C2A 1.394(4) . ?
C1A C6A 1.401(4) . ?
C1A C7A 1.489(4) . ?
C2A C3A 1.375(5) . ?
C3A C4A 1.390(4) . ?
C4A C5A 1.393(5) . ?
C5A C6A 1.380(5) . ?
C7A C8A 1.432(4) . ?
C8A C9A 1.367(4) . ?
C9A C10A 1.539(4) . ?
O1B C7B 1.265(3) . ?
O2B C9B 1.262(4) . ?
F1B C10B 1.338(4) . ?
F2B C10B 1.343(4) . ?
F3B C10B 1.351(5) . ?
C1B C6B 1.386(5) . ?
C1B C2B 1.400(4) . ?
C1B C7B 1.496(4) . ?
C2B C3B 1.389(4) . ?
C3B C4B 1.379(5) . ?
C4B C5B 1.389(4) . ?
C5B C6B 1.387(4) . ?
C7B C8B 1.412(4) . ?
C8B C9B 1.380(4) . ?
C9B C10B 1.533(4) . ?
O1C C7C 1.244(4) . ?
O2C C9C 1.270(4) . ?
F1C C10C 1.337(4) . ?
F2C C10C 1.321(4) . ?
F3C C10C 1.321(4) . ?
C1C C2C 1.391(4) . ?
C1C C6C 1.392(5) . ?
C1C C7C 1.516(5) . ?
C2C C3C 1.384(6) . ?
C3C C4C 1.379(6) . ?
C4C C5C 1.389(5) . ?
C5C C6C 1.396(5) . ?
C7C C8C 1.424(4) . ?
C8C C9C 1.372(5) . ?
C9C C10C 1.541(4) . ?
O1 C5 1.439(4) . ?
N1 C1 1.333(5) . ?
N1 C2 1.347(4) . ?
N2 C1 1.340(4) . ?
N2 C4 1.353(3) . ?
N2 Nd 2.678(3) 2_666 ?
N3 C7 1.332(4) . ?
N3 C6 1.345(4) . ?
N4 C9 1.335(4) . ?
N4 C6 1.342(4) . ?
C1 C1 1.505(5) 2_666 ?
C2 C3 1.377(5) . ?
C3 C4 1.377(5) . ?
C6 C6 1.494(6) 2_767 ?
C7 C8 1.386(4) . ?
C8 C9 1.380(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.98 1.88 2.781(3) 150.6 .
