#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315736.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_4315736
loop_
_publ_author_name
'Wan-Jung Chuang'
'I-Jung Lin'
'Hsing-Yin Chen'
'Yu-Lun Chang'
'Sodio C. N. Hsu'
_publ_section_title
;
 Characterization of A New Copper(I)-Nitrito Complex That Evolves Nitric
 Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5377
_journal_page_last               5384
_journal_paper_doi               10.1021/ic100083b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H37 B Cu F4 N O2 P2'
_chemical_formula_sum            'C40 H37 B Cu F4 N O2 P2'
_chemical_formula_weight         776.00
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.9650(10)
_cell_angle_beta                 97.8830(10)
_cell_angle_gamma                107.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7243(2)
_cell_length_b                   13.0834(2)
_cell_length_c                   14.5137(2)
_cell_measurement_reflns_used    21086
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1908.91(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23106
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7558
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0208(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+1.1453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5776
_reflns_number_total             6655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100083b_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4315736
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
Cu1 Cu 0.21383(3) 0.23030(3) 0.21312(2) 0.03860(15) Uani 1 1 d . . .
P1 P 0.08309(7) 0.32860(5) 0.23680(5) 0.03090(19) Uani 1 1 d . . .
P2 P 0.38538(7) 0.21170(5) 0.31047(5) 0.03161(19) Uani 1 1 d . . .
F1 F 0.8884(3) 0.75368(18) 0.24784(15) 0.0777(7) Uani 1 1 d . . .
F2 F 0.9595(3) 0.83253(19) 0.12198(17) 0.0862(8) Uani 1 1 d . . .
F3 F 0.7548(3) 0.8136(3) 0.1516(3) 0.1243(12) Uani 1 1 d . . .
F4 F 0.8071(4) 0.6640(2) 0.1047(2) 0.1139(11) Uani 1 1 d . . .
O1 O 0.0005(3) 0.10938(18) 0.28471(17) 0.0594(6) Uani 1 1 d . . .
O2 O 0.4517(3) 0.3502(2) 0.16591(17) 0.0632(7) Uani 1 1 d . . .
N1 N 0.1813(3) 0.1317(2) 0.09885(19) 0.0515(7) Uani 1 1 d . . .
C1 C 0.1598(3) 0.4737(2) 0.26869(18) 0.0336(6) Uani 1 1 d . . .
C2 C 0.2932(3) 0.5117(2) 0.3084(2) 0.0449(7) Uani 1 1 d . . .
H2 H 0.3417 0.4624 0.3179 0.054 Uiso 1 1 calc R . .
C3 C 0.3559(3) 0.6209(3) 0.3342(2) 0.0544(8) Uani 1 1 d . . .
H3 H 0.4471 0.6463 0.3615 0.065 Uiso 1 1 calc R . .
C4 C 0.2861(4) 0.6929(3) 0.3204(2) 0.0522(8) Uani 1 1 d . . .
H4 H 0.3294 0.7678 0.3381 0.063 Uiso 1 1 calc R . .
C5 C 0.1542(4) 0.6566(2) 0.2811(2) 0.0478(8) Uani 1 1 d . . .
H5 H 0.1065 0.7065 0.2719 0.057 Uiso 1 1 calc R . .
C6 C 0.0905(3) 0.5473(2) 0.2549(2) 0.0395(6) Uani 1 1 d . . .
H6 H -0.0007 0.5226 0.2275 0.047 Uiso 1 1 calc R . .
C7 C -0.0493(3) 0.3213(2) 0.14083(18) 0.0342(6) Uani 1 1 d . . .
C8 C -0.0137(4) 0.3356(3) 0.0527(2) 0.0552(9) Uani 1 1 d . . .
H8 H 0.0755 0.3467 0.0439 0.066 Uiso 1 1 calc R . .
C9 C -0.1101(5) 0.3334(4) -0.0222(2) 0.0710(11) Uani 1 1 d . . .
H9 H -0.0861 0.3440 -0.0825 0.085 Uiso 1 1 calc R . .
C10 C -0.2400(5) 0.3161(3) -0.0107(3) 0.0697(12) Uani 1 1 d . . .
H10 H -0.3048 0.3162 -0.0623 0.084 Uiso 1 1 calc R . .
C11 C -0.2752(4) 0.2987(4) 0.0757(3) 0.0706(11) Uani 1 1 d . . .
H11 H -0.3654 0.2838 0.0837 0.085 Uiso 1 1 calc R . .
C12 C -0.1792(3) 0.3029(3) 0.1519(2) 0.0544(8) Uani 1 1 d . . .
H12 H -0.2037 0.2929 0.2121 0.065 Uiso 1 1 calc R . .
C13 C 0.0001(3) 0.2810(2) 0.33568(18) 0.0339(6) Uani 1 1 d . . .
C14 C -0.0275(3) 0.3482(3) 0.4015(2) 0.0452(7) Uani 1 1 d . . .
H14 H -0.0100 0.4225 0.3928 0.054 Uiso 1 1 calc R . .
C15 C -0.0797(4) 0.3094(3) 0.4794(2) 0.0570(9) Uani 1 1 d . . .
H15 H -0.0975 0.3568 0.5239 0.068 Uiso 1 1 calc R . .
C16 C -0.1059(4) 0.2019(3) 0.4924(2) 0.0567(9) Uani 1 1 d . . .
H16 H -0.1417 0.1752 0.5461 0.068 Uiso 1 1 calc R . .
C17 C -0.0808(3) 0.1327(3) 0.4285(2) 0.0523(8) Uani 1 1 d . . .
H17 H -0.0999 0.0584 0.4376 0.063 Uiso 1 1 calc R . .
C18 C -0.0273(3) 0.1717(2) 0.3506(2) 0.0390(6) Uani 1 1 d . . .
C19 C 0.0034(5) 0.0028(3) 0.3063(3) 0.0739(12) Uani 1 1 d . . .
H19A H 0.0255 -0.0333 0.2530 0.111 Uiso 1 1 calc R . .
H19B H -0.0839 -0.0401 0.3191 0.111 Uiso 1 1 calc R . .
H19C H 0.0706 0.0099 0.3614 0.111 Uiso 1 1 calc R . .
C20 C 0.3661(3) 0.1853(2) 0.43055(19) 0.0326(6) Uani 1 1 d . . .
C21 C 0.2889(3) 0.2340(2) 0.4746(2) 0.0397(6) Uani 1 1 d . . .
H21 H 0.2492 0.2800 0.4419 0.048 Uiso 1 1 calc R . .
C22 C 0.2691(3) 0.2165(3) 0.5656(2) 0.0437(7) Uani 1 1 d . . .
H22 H 0.2157 0.2501 0.5947 0.052 Uiso 1 1 calc R . .
C23 C 0.3268(3) 0.1504(2) 0.6137(2) 0.0429(7) Uani 1 1 d . . .
H23 H 0.3135 0.1383 0.6761 0.052 Uiso 1 1 calc R . .
C24 C 0.4037(4) 0.1021(3) 0.5713(2) 0.0485(8) Uani 1 1 d . . .
H24 H 0.4441 0.0570 0.6048 0.058 Uiso 1 1 calc R . .
C25 C 0.4230(3) 0.1184(2) 0.4797(2) 0.0443(7) Uani 1 1 d . . .
H25 H 0.4754 0.0835 0.4507 0.053 Uiso 1 1 calc R . .
C26 C 0.4467(3) 0.1060(2) 0.26641(19) 0.0337(6) Uani 1 1 d . . .
C27 C 0.3542(3) 0.0074(2) 0.2289(2) 0.0427(7) Uani 1 1 d . . .
H27 H 0.2626 -0.0051 0.2313 0.051 Uiso 1 1 calc R . .
C28 C 0.3940(4) -0.0726(2) 0.1881(2) 0.0514(8) Uani 1 1 d . . .
H28 H 0.3299 -0.1397 0.1627 0.062 Uiso 1 1 calc R . .
C29 C 0.5273(4) -0.0549(3) 0.1841(2) 0.0527(8) Uani 1 1 d . . .
H29 H 0.5548 -0.1092 0.1550 0.063 Uiso 1 1 calc R . .
C30 C 0.6189(3) 0.0410(3) 0.2223(2) 0.0496(8) Uani 1 1 d . . .
H30 H 0.7104 0.0528 0.2202 0.060 Uiso 1 1 calc R . .
C31 C 0.5801(3) 0.1212(2) 0.2640(2) 0.0407(7) Uani 1 1 d . . .
H31 H 0.6452 0.1870 0.2912 0.049 Uiso 1 1 calc R . .
C32 C 0.5267(3) 0.3355(2) 0.3226(2) 0.0373(6) Uani 1 1 d . . .
C33 C 0.6137(3) 0.3759(3) 0.4051(2) 0.0495(8) Uani 1 1 d . . .
H33 H 0.6019 0.3380 0.4590 0.059 Uiso 1 1 calc R . .
C34 C 0.7185(4) 0.4719(3) 0.4099(3) 0.0662(10) Uani 1 1 d . . .
H34 H 0.7784 0.4990 0.4668 0.079 Uiso 1 1 calc R . .
C35 C 0.7348(4) 0.5266(3) 0.3328(3) 0.0680(12) Uani 1 1 d . . .
H35 H 0.8070 0.5915 0.3361 0.082 Uiso 1 1 calc R . .
C36 C 0.6483(4) 0.4895(3) 0.2503(3) 0.0627(10) Uani 1 1 d . . .
H36 H 0.6603 0.5288 0.1972 0.075 Uiso 1 1 calc R . .
C37 C 0.5436(3) 0.3946(2) 0.2449(2) 0.0475(8) Uani 1 1 d . . .
C38 C 0.4464(5) 0.4160(4) 0.0906(3) 0.0926(16) Uani 1 1 d . . .
H38A H 0.3765 0.3749 0.0394 0.139 Uiso 1 1 calc R . .
H38B H 0.5322 0.4374 0.0684 0.139 Uiso 1 1 calc R . .
H38C H 0.4269 0.4806 0.1125 0.139 Uiso 1 1 calc R . .
C39 C 0.1776(3) 0.0656(3) 0.0431(2) 0.0490(8) Uani 1 1 d . . .
C40 C 0.1735(4) -0.0205(3) -0.0251(3) 0.0643(10) Uani 1 1 d . . .
H40A H 0.2643 -0.0199 -0.0289 0.097 Uiso 1 1 calc R . .
H40B H 0.1309 -0.0097 -0.0864 0.097 Uiso 1 1 calc R . .
H40C H 0.1227 -0.0900 -0.0063 0.097 Uiso 1 1 calc R . .
B1 B 0.8505(5) 0.7642(4) 0.1554(3) 0.0660(12) 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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
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'
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
N1 Cu1 P1 122.16(8) . . ?
N1 Cu1 P2 108.53(8) . . ?
P1 Cu1 P2 129.12(3) . . ?
C7 P1 C1 103.04(12) . . ?
C7 P1 C13 105.73(13) . . ?
C1 P1 C13 103.89(12) . . ?
C7 P1 Cu1 116.43(9) . . ?
C1 P1 Cu1 118.38(9) . . ?
C13 P1 Cu1 108.04(9) . . ?
C20 P2 C32 103.94(13) . . ?
C20 P2 C26 104.85(12) . . ?
C32 P2 C26 104.83(13) . . ?
C20 P2 Cu1 119.19(9) . . ?
C32 P2 Cu1 109.73(9) . . ?
C26 P2 Cu1 113.03(9) . . ?
C18 O1 C19 118.0(3) . . ?
C37 O2 C38 117.9(3) . . ?
C39 N1 Cu1 166.7(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 P1 118.2(2) . . ?
C6 C1 P1 122.9(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 P1 123.4(2) . . ?
C8 C7 P1 116.9(2) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 117.8(3) . . ?
C14 C13 P1 123.8(2) . . ?
C18 C13 P1 118.1(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O1 C18 C17 123.6(3) . . ?
O1 C18 C13 115.7(2) . . ?
C17 C18 C13 120.7(3) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 P2 123.5(2) . . ?
C21 C20 P2 118.0(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.2(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C31 C26 C27 118.5(3) . . ?
C31 C26 P2 123.3(2) . . ?
C27 C26 P2 118.1(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 P2 123.5(2) . . ?
C37 C32 P2 117.8(2) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
O2 C37 C36 124.5(3) . . ?
O2 C37 C32 115.2(3) . . ?
C36 C37 C32 120.3(3) . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 C40 178.1(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3 B1 F1 107.3(4) . . ?
F3 B1 F4 113.0(5) . . ?
F1 B1 F4 109.6(4) . . ?
F3 B1 F2 107.9(4) . . ?
F1 B1 F2 108.7(4) . . ?
F4 B1 F2 110.3(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
Cu1 N1 1.969(3) . ?
Cu1 P1 2.2223(7) . ?
Cu1 P2 2.2449(8) . ?
P1 C7 1.823(3) . ?
P1 C1 1.826(3) . ?
P1 C13 1.828(3) . ?
P2 C20 1.821(3) . ?
P2 C32 1.825(3) . ?
P2 C26 1.827(3) . ?
F1 B1 1.374(5) . ?
F2 B1 1.398(5) . ?
F3 B1 1.368(6) . ?
F4 B1 1.381(5) . ?
O1 C18 1.347(4) . ?
O1 C19 1.454(4) . ?
O2 C37 1.375(4) . ?
O2 C38 1.431(4) . ?
N1 C39 1.140(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.372(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 C18 1.403(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.388(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.388(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 C37 1.401(4) . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.447(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
