#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001513.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_7001513
loop_
_publ_author_name
'Biswas, Chaitali'
'Drew, Michael G. B.'
'Estrader, Marta'
'Ghosh, Ashutosh'
_publ_section_title
;
 Copper(II) complexes of mono-anionic glutamate: anionic influence in
 the variations of molecular and supramolecular structures
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              5015
_journal_page_last               5022
_journal_paper_doi               10.1039/b906015d
_journal_year                    2009
_chemical_formula_sum            'C25 H29 B2 Cu1.5 F8 N5 O6.5'
_chemical_formula_weight         772.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.265(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5604(9)
_cell_length_b                   6.9287(5)
_cell_length_c                   35.989(3)
_cell_measurement_reflns_used    8143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.27
_cell_volume                     3129.6(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.3028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            8143
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                2507
_reflns_number_total             5984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906015d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      I2
_cod_original_formula_sum        'C25 H29 B2 Cu1.50 F8 N5 O6.50'
_cod_database_code               7001513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.13670(8) 0.23033(17) 0.20450(3) 0.0266(3) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0076(3) 0.0000 0.0286(5) Uani 1 2 d S . .
N22 N -0.0242(6) 0.3424(11) 0.1722(2) 0.0249(18) Uani 1 1 d . . .
C21 C 0.0715(7) 0.3953(14) 0.1833(3) 0.028(2) Uani 1 1 d U . .
H21 H 0.0937 0.3712 0.2078 0.034 Uiso 1 1 calc R . .
C20 C 0.1447(7) 0.4893(17) 0.1592(3) 0.035(3) Uani 1 1 d U . .
H20 H 0.2110 0.5341 0.1678 0.042 Uiso 1 1 calc R . .
C19 C 0.1091(7) 0.5084(16) 0.1221(3) 0.031(2) Uani 1 1 d U . .
H19 H 0.1544 0.5607 0.1049 0.037 Uiso 1 1 calc R . .
C18 C 0.0076(7) 0.4509(14) 0.1105(3) 0.031(2) Uani 1 1 d U . .
H18 H -0.0175 0.4704 0.0861 0.037 Uiso 1 1 calc R . .
C17 C -0.0560(7) 0.3627(13) 0.1366(3) 0.023(2) Uani 1 1 d U . .
C16 C -0.1690(6) 0.3120(13) 0.1281(2) 0.0164(19) Uani 1 1 d U . .
C15 C -0.2215(7) 0.3262(17) 0.0921(3) 0.036(3) Uani 1 1 d U . .
H15 H -0.1863 0.3768 0.0721 0.043 Uiso 1 1 calc R . .
C14 C -0.3274(7) 0.2620(14) 0.0878(2) 0.027(2) Uani 1 1 d U . .
H14 H -0.3636 0.2670 0.0648 0.032 Uiso 1 1 calc R . .
C13 C -0.3749(7) 0.1929(15) 0.1180(2) 0.032(2) Uani 1 1 d . . .
H13 H -0.4455 0.1536 0.1153 0.038 Uiso 1 1 calc R . .
C12 C -0.3258(8) 0.1772(12) 0.1521(3) 0.031(2) Uani 1 1 d U . .
H12 H -0.3613 0.1273 0.1722 0.037 Uiso 1 1 calc R . .
N11 N -0.2214(5) 0.2379(15) 0.15603(17) 0.0263(17) Uani 1 1 d . . .
N41 N 0.0949(6) 0.0444(11) 0.0451(2) 0.0244(18) Uani 1 1 d . . .
C42 C 0.1903(7) 0.1154(17) 0.0455(3) 0.035(3) Uani 1 1 d . . .
H42 H 0.2165 0.1634 0.0236 0.042 Uiso 1 1 calc R . .
C43 C 0.2545(7) 0.1221(15) 0.0777(3) 0.037(3) Uani 1 1 d . . .
H43 H 0.3250 0.1627 0.0773 0.044 Uiso 1 1 calc R . .
C44 C 0.2084(10) 0.0647(17) 0.1112(3) 0.054(4) Uani 1 1 d . . .
H44 H 0.2459 0.0806 0.1338 0.065 Uiso 1 1 calc R . .
C45 C 0.1121(8) -0.0115(17) 0.1103(3) 0.038(3) Uani 1 1 d . . .
H45 H 0.0849 -0.0691 0.1313 0.045 Uiso 1 1 calc R . .
C46 C 0.0529(7) -0.0030(15) 0.0773(2) 0.026(2) Uani 1 1 d U . .
C47 C -0.0628(7) -0.0770(13) 0.0727(2) 0.022(2) Uani 1 1 d . . .
C48 C -0.1245(7) -0.1364(13) 0.1021(2) 0.027(2) Uani 1 1 d . . .
H48 H -0.0959 -0.1355 0.1264 0.032 Uiso 1 1 calc R . .
C49 C -0.2300(8) -0.1977(15) 0.0948(3) 0.036(3) Uani 1 1 d . . .
H49 H -0.2735 -0.2312 0.1141 0.044 Uiso 1 1 calc R . .
C50 C -0.2667(7) -0.2066(13) 0.0590(3) 0.027(2) Uani 1 1 d . . .
H50 H -0.3340 -0.2559 0.0530 0.033 Uiso 1 1 calc R . .
C51 C -0.2028(8) -0.1417(13) 0.0321(3) 0.033(2) Uani 1 1 d . . .
H51 H -0.2302 -0.1461 0.0077 0.040 Uiso 1 1 calc R . .
N52 N -0.1031(7) -0.0715(12) 0.03758(19) 0.033(2) Uani 1 1 d . . .
O31 O -0.2550(4) 0.1504(9) 0.23222(16) 0.0291(16) Uani 1 1 d . . .
O32 O -0.3059(4) 0.0828(9) 0.29050(15) 0.0199(14) Uani 1 1 d . . .
C32 C -0.2402(6) 0.1117(13) 0.2671(2) 0.0140(17) Uani 1 1 d . . .
C33 C -0.1210(7) 0.1018(15) 0.2791(2) 0.025(2) Uani 1 1 d . . .
H33 H -0.0960 -0.0303 0.2751 0.030 Uiso 1 1 calc R . .
N34 N -0.0598(5) 0.2367(14) 0.25394(17) 0.0234(16) Uani 1 1 d . . .
H34A H 0.0077 0.1958 0.2520 0.028 Uiso 1 1 calc R . .
H34B H -0.0588 0.3574 0.2632 0.028 Uiso 1 1 calc R . .
C35 C -0.0976(6) 0.1546(14) 0.3202(2) 0.023(2) Uani 1 1 d . . .
H35A H -0.1055 0.2930 0.3232 0.027 Uiso 1 1 calc R . .
H35B H -0.1499 0.0922 0.3353 0.027 Uiso 1 1 calc R . .
C36 C 0.0135(6) 0.0956(15) 0.3344(2) 0.024(2) Uani 1 1 d U . .
H36A H 0.0661 0.1613 0.3199 0.029 Uiso 1 1 calc R . .
H36B H 0.0224 -0.0421 0.3308 0.029 Uiso 1 1 calc R . .
C37 C 0.0334(9) 0.1438(17) 0.3754(3) 0.040(3) Uani 1 1 d . . .
O38 O -0.0372(5) 0.2101(13) 0.39465(16) 0.0426(18) Uani 1 1 d . . .
O39 O 0.1289(6) 0.0831(13) 0.3893(2) 0.061(2) Uani 1 1 d . . .
H39 H 0.1383 0.1236 0.4106 0.073 Uiso 1 1 calc R . .
B1 B 0.0000 0.480(2) 0.0000 0.024(4) Uani 1 2 d S . .
F11 F -0.0706(4) 0.3690(8) 0.01827(14) 0.0382(15) Uani 1 1 d . . .
F12 F 0.0553(5) 0.6073(10) 0.02472(15) 0.0522(17) Uani 1 1 d . . .
B2 B 0.3938(11) 0.089(2) 0.2040(4) 0.044(3) Uani 1 1 d U . .
F21 F 0.3464(4) -0.0813(10) 0.21662(18) 0.0559(19) Uani 1 1 d . . .
F22 F 0.3115(4) 0.2282(11) 0.20381(15) 0.0475(15) Uani 1 1 d . . .
F23 F 0.4791(5) 0.1345(9) 0.22701(18) 0.0546(18) Uani 1 1 d . . .
F24 F 0.4245(5) 0.0553(10) 0.16791(16) 0.0594(19) Uani 1 1 d . . .
O1 O -0.0613(8) -0.0950(13) 0.1920(2) 0.067(3) Uani 1 1 d D . .
HO1 H -0.012(7) -0.064(13) 0.208(3) 0.080 Uiso 1 1 d D . .
HO2 H -0.067(9) -0.215(3) 0.188(3) 0.080 Uiso 1 1 d D . .
O2 O 0.1261(6) -0.0083(16) 0.2358(2) 0.079(3) Uani 1 1 d . . .
B3 B 0.5000 0.154(8) 0.0000 0.164(17) Uiso 1 2 d S . .
F31 F 0.5044(11) 0.040(2) 0.0306(4) 0.193(6) Uiso 1 1 d . . .
F32 F 0.5908(7) 0.2616(17) 0.0003(3) 0.124(3) Uiso 1 1 d . . .
O3 O 0.3660(9) 0.6774(19) 0.0409(3) 0.038(4) Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'
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
O31 Cu1 N34 84.2(3) . . ?
O31 Cu1 N11 93.7(3) . . ?
N34 Cu1 N11 175.9(4) . . ?
O31 Cu1 N22 172.4(3) . . ?
N34 Cu1 N22 100.3(3) . . ?
N11 Cu1 N22 81.4(3) . . ?
N52 Cu2 N52 147.9(5) . 2 ?
N52 Cu2 N41 82.3(3) . . ?
N52 Cu2 N41 101.8(3) 2 . ?
N52 Cu2 N41 101.8(3) . 2 ?
N52 Cu2 N41 82.3(3) 2 2 ?
N41 Cu2 N41 165.3(4) . 2 ?
C21 N22 C17 120.0(8) . . ?
C21 N22 Cu1 126.3(6) . . ?
C17 N22 Cu1 113.8(6) . . ?
N22 C21 C20 123.1(8) . . ?
N22 C21 H21 118.4 . . ?
C20 C21 H21 118.5 . . ?
C19 C20 C21 115.4(8) . . ?
C19 C20 H20 122.3 . . ?
C21 C20 H20 122.3 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.5 . . ?
C19 C18 C17 117.9(9) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.0 . . ?
N22 C17 C18 122.2(8) . . ?
N22 C17 C16 114.8(8) . . ?
C18 C17 C16 122.3(8) . . ?
N11 C16 C15 119.1(8) . . ?
N11 C16 C17 115.9(7) . . ?
C15 C16 C17 124.9(8) . . ?
C14 C15 C16 118.6(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C13 C14 C15 118.0(8) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C13 C12 124.0(8) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C13 C12 N11 117.7(8) . . ?
C13 C12 H12 121.1 . . ?
N11 C12 H12 121.2 . . ?
C16 N11 C12 122.7(7) . . ?
C16 N11 Cu1 113.9(6) . . ?
C12 N11 Cu1 123.4(6) . . ?
C42 N41 C46 118.8(8) . . ?
C42 N41 Cu2 125.6(7) . . ?
C46 N41 Cu2 115.6(6) . . ?
N41 C42 C43 122.0(9) . . ?
N41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 117.3(9) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.4 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 117.9(10) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.1 . . ?
N41 C46 C45 122.8(8) . . ?
N41 C46 C47 113.2(7) . . ?
C45 C46 C47 123.4(9) . . ?
N52 C47 C48 121.5(8) . . ?
N52 C47 C46 114.1(8) . . ?
C48 C47 C46 124.4(8) . . ?
C47 C48 C49 119.5(8) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 118.5(9) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 118.4(9) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.9 . . ?
N52 C51 C50 125.8(9) . . ?
N52 C51 H51 117.1 . . ?
C50 C51 H51 117.1 . . ?
C47 N52 C51 116.1(8) . . ?
C47 N52 Cu2 114.7(6) . . ?
C51 N52 Cu2 128.7(6) . . ?
C32 O31 Cu1 119.0(5) . . ?
O32 C32 O31 129.1(7) . . ?
O32 C32 C33 118.3(7) . . ?
O31 C32 C33 112.5(7) . . ?
N34 C33 C35 110.0(7) . . ?
N34 C33 C32 108.2(7) . . ?
C35 C33 C32 113.8(7) . . ?
N34 C33 H33 108.3 . . ?
C35 C33 H33 108.2 . . ?
C32 C33 H33 108.3 . . ?
C33 N34 Cu1 106.1(4) . . ?
C33 N34 H34A 110.5 . . ?
Cu1 N34 H34A 110.5 . . ?
C33 N34 H34B 110.5 . . ?
Cu1 N34 H34B 110.5 . . ?
H34A N34 H34B 108.7 . . ?
C36 C35 C33 113.2(7) . . ?
C36 C35 H35A 108.9 . . ?
C33 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C33 C35 H35B 109.0 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 112.2(8) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O38 C37 O39 123.8(9) . . ?
O38 C37 C36 122.1(9) . . ?
O39 C37 C36 113.5(9) . . ?
C37 O39 H39 109.4 . . ?
F11 B1 F11 111.3(12) . 2 ?
F11 B1 F12 110.0(3) . 2 ?
F11 B1 F12 111.2(3) 2 2 ?
F11 B1 F12 111.2(3) . . ?
F11 B1 F12 110.0(3) 2 . ?
F12 B1 F12 102.9(12) 2 . ?
F23 B2 F24 111.4(10) . . ?
F23 B2 F21 109.5(8) . . ?
F24 B2 F21 107.4(11) . . ?
F23 B2 F22 113.7(11) . . ?
F24 B2 F22 109.7(8) . . ?
F21 B2 F22 104.8(10) . . ?
HO1 O1 HO2 114(2) . . ?
F31 B3 F31 109(4) . 2_655 ?
F31 B3 F32 107.7(7) . . ?
F31 B3 F32 109.4(7) 2_655 . ?
F31 B3 F32 109.4(7) . 2_655 ?
F31 B3 F32 107.7(7) 2_655 2_655 ?
F32 B3 F32 114(4) . 2_655 ?
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
Cu1 O31 1.905(6) . ?
Cu1 N34 1.991(6) . ?
Cu1 N11 2.008(6) . ?
Cu1 N22 2.019(7) . ?
Cu2 N52 1.986(8) . ?
Cu2 N52 1.986(8) 2 ?
Cu2 N41 1.992(7) . ?
Cu2 N41 1.992(7) 2 ?
N22 C21 1.303(11) . ?
N22 C17 1.337(11) . ?
C21 C20 1.442(13) . ?
C21 H21 0.9300 . ?
C20 C19 1.398(12) . ?
C20 H20 0.9300 . ?
C19 C18 1.385(12) . ?
C19 H19 0.9300 . ?
C18 C17 1.396(12) . ?
C18 H18 0.9300 . ?
C17 C16 1.482(12) . ?
C16 N11 1.326(11) . ?
C16 C15 1.434(12) . ?
C15 C14 1.405(12) . ?
C15 H15 0.9300 . ?
C14 C13 1.349(12) . ?
C14 H14 0.9300 . ?
C13 C12 1.356(12) . ?
C13 H13 0.9300 . ?
C12 N11 1.378(12) . ?
C12 H12 0.9300 . ?
N41 C42 1.295(11) . ?
N41 C46 1.331(11) . ?
C42 C43 1.385(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.416(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.319(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.544(12) . ?
C47 N52 1.343(10) . ?
C47 C48 1.398(12) . ?
C48 C49 1.408(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.350(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(13) . ?
C50 H50 0.9300 . ?
C51 N52 1.351(12) . ?
C51 H51 0.9300 . ?
O31 C32 1.288(9) . ?
O32 C32 1.220(9) . ?
C32 C33 1.543(11) . ?
C33 N34 1.528(12) . ?
C33 C35 1.543(11) . ?
C33 H33 0.9800 . ?
N34 H34A 0.9000 . ?
N34 H34B 0.9000 . ?
C35 C36 1.523(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.525(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O38 1.234(11) . ?
C37 O39 1.348(11) . ?
O39 H39 0.8200 . ?
B1 F11 1.362(10) . ?
B1 F11 1.362(10) 2 ?
B1 F12 1.416(11) 2 ?
B1 F12 1.416(11) . ?
B2 F23 1.365(14) . ?
B2 F24 1.391(14) . ?
B2 F21 1.403(15) . ?
B2 F22 1.414(14) . ?
O1 HO1 0.847(11) . ?
O1 HO2 0.844(10) . ?
B3 F31 1.35(3) . ?
B3 F31 1.35(3) 2_655 ?
B3 F32 1.36(3) . ?
B3 F32 1.36(3) 2_655 ?
