#------------------------------------------------------------------------------
#$Date: 2022-02-11 23:54:26 +0100 (vie 11 de feb de 2022) $
#$Revision: 272933 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/97/7129704.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_7129704
loop_
_publ_author_name
'Wang, Guocang'
'Noonikara Poyil, Anurag'
'Fernandez, Israel'
'Dias, Rasika'
_publ_section_title
;
 Iron pentacarbonyl ligands on silver scorpionates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06859H
_journal_year                    2022
_chemical_formula_moiety         'C20 H4 Ag B F18 Fe N6 O5'
_chemical_formula_sum            'C20 H4 Ag B F18 Fe N6 O5'
_chemical_formula_weight         924.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.251(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4955(4)
_cell_length_b                   25.9298(8)
_cell_length_c                   10.7081(3)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.05
_cell_volume                     2932.60(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40436
_diffrn_reflns_theta_full        30.5308
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0592 before and 0.0428 after correction. The Ratio of minimum to maximum transmission is 0.8915. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0944
_exptl_crystal_description       flat
_exptl_crystal_F_000             1783.6038
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.9194
_refine_diff_density_min         -0.9539
_refine_diff_density_rms         0.1076
_refine_ls_d_res_high            0.6995
_refine_ls_d_res_low             6.6890
_refine_ls_goodness_of_fit_ref   1.0602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0602
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+3.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                8498
_reflns_number_total             8966
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1cc06859h2.cif
_cod_data_source_block           rad526a_a
_cod_database_code               7129704
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B(H)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Ag Ag 0.772187(11) 0.623170(4) 0.604484(11) 0.01610(4) Uani 1.000000 .
Fe Fe 0.97678(2) 0.591490(9) 0.81890(2) 0.01767(5) Uani 1.000000 .
F1 F 0.65444(11) 0.51579(4) 0.70649(12) 0.0267(2) Uani 1.000000 .
F2 F 0.54255(13) 0.53950(5) 0.81723(11) 0.0299(3) Uani 1.000000 .
F3 F 0.46768(13) 0.48495(4) 0.65530(13) 0.0321(3) Uani 1.000000 .
F4 F 0.13793(12) 0.64136(8) 0.40488(16) 0.0541(5) Uani 1.000000 .
F5 F 0.25112(14) 0.70325(7) 0.38009(18) 0.0510(4) Uani 1.000000 .
F6 F 0.18915(14) 0.64220(9) 0.23373(14) 0.0577(5) Uani 1.000000 .
F7 F 0.93763(11) 0.57510(5) 0.43475(12) 0.0315(3) Uani 1.000000 .
F8 F 0.84287(13) 0.50718(5) 0.33004(16) 0.0396(3) Uani 1.000000 .
F9 F 0.90305(12) 0.56454(6) 0.22435(13) 0.0371(3) Uani 1.000000 .
F10 F 0.39293(15) 0.59187(7) -0.05877(14) 0.0539(5) Uani 1.000000 .
F11 F 0.38075(13) 0.66809(6) 0.01407(13) 0.0378(3) Uani 1.000000 .
F12 F 0.31714(12) 0.60312(6) 0.09287(14) 0.0386(3) Uani 1.000000 .
F13 F 0.83302(13) 0.74049(7) 0.81958(13) 0.0479(4) Uani 1.000000 .
F14 F 0.94829(11) 0.74047(5) 0.70559(14) 0.0346(3) Uani 1.000000 .
F15 F 0.86684(16) 0.81136(6) 0.7338(2) 0.0674(6) Uani 1.000000 .
F16 F 0.48400(17) 0.83241(5) 0.25938(17) 0.0526(4) Uani 1.000000 .
F17 F 0.34995(12) 0.77426(5) 0.25441(13) 0.0370(3) Uani 1.000000 .
F18 F 0.47609(14) 0.76076(5) 0.15400(12) 0.0369(3) Uani 1.000000 .
O1 O 0.86713(14) 0.50335(6) 0.63422(16) 0.0297(3) Uani 1.000000 .
O2 O 0.76653(16) 0.60295(6) 0.90848(16) 0.0338(3) Uani 1.000000 .
O3 O 1.07758(18) 0.68758(6) 0.97298(17) 0.0416(4) Uani 1.000000 .
O4 O 1.1254(2) 0.62414(9) 0.6624(2) 0.0545(5) Uani 1.000000 .
O5 O 1.14329(17) 0.51910(7) 1.0248(2) 0.0500(5) Uani 1.000000 .
N1 N 0.54766(12) 0.59774(5) 0.54074(13) 0.0132(2) Uani 1.000000 .
N2 N 0.46436(12) 0.63019(5) 0.44974(13) 0.0135(2) Uani 1.000000 .
N3 N 0.69668(12) 0.61285(5) 0.36012(13) 0.0139(2) Uani 1.000000 .
N4 N 0.57721(12) 0.62956(5) 0.28784(13) 0.0135(2) Uani 1.000000 .
N5 N 0.68620(13) 0.70505(5) 0.54585(14) 0.0161(2) Uani 1.000000 .
N6 N 0.58421(12) 0.71032(5) 0.42673(13) 0.0142(2) Uani 1.000000 .
C1 C 0.48003(15) 0.57013(6) 0.59311(15) 0.0150(3) Uani 1.000000 .
C2 C 0.35302(16) 0.58396(7) 0.53960(16) 0.0198(3) Uani 1.000000 .
H2 H 0.28637(16) 0.57015(7) 0.56065(16) 0.0238(4) Uiso 1.000000 R
C3 C 0.34685(15) 0.62242(7) 0.44886(17) 0.0190(3) Uani 1.000000 .
C4 C 0.53745(17) 0.52806(6) 0.69346(16) 0.0188(3) Uani 1.000000 .
C5 C 0.23165(17) 0.65255(10) 0.3655(2) 0.0330(5) Uani 1.000000 .
C6 C 0.72814(15) 0.58446(6) 0.27424(15) 0.0151(3) Uani 1.000000 .
C7 C 0.63046(16) 0.58186(7) 0.14527(16) 0.0188(3) Uani 1.000000 .
H7 H 0.62929(16) 0.56417(7) 0.06709(16) 0.0226(3) Uiso 1.000000 R
C8 C 0.53653(16) 0.61106(6) 0.15878(16) 0.0171(3) Uani 1.000000 .
C9 C 0.85284(17) 0.55823(7) 0.31660(17) 0.0207(3) Uani 1.000000 .
C10 C 0.40689(18) 0.61944(9) 0.05211(18) 0.0276(4) Uani 1.000000 .
C11 C 0.73028(16) 0.75258(6) 0.58382(18) 0.0191(3) Uani 1.000000 .
C12 C 0.65848(17) 0.78950(6) 0.4915(2) 0.0225(3) Uani 1.000000 .
H12 H 0.67002(17) 0.82583(6) 0.4954(2) 0.0270(4) Uiso 1.000000 R
C13 C 0.56681(17) 0.76101(6) 0.39313(18) 0.0195(3) Uani 1.000000 .
C14 C 0.84451(18) 0.76119(7) 0.7111(2) 0.0272(4) Uani 1.000000 .
C15 C 0.4679(2) 0.78154(7) 0.2649(2) 0.0280(4) Uani 1.000000 .
C16 C 0.90384(16) 0.53858(7) 0.70131(19) 0.0227(3) Uani 1.000000 .
C17 C 0.84256(19) 0.59811(7) 0.86632(19) 0.0241(3) Uani 1.000000 .
C18 C 1.03756(19) 0.65132(8) 0.91360(19) 0.0269(4) Uani 1.000000 .
C19 C 1.0645(2) 0.61104(9) 0.7173(2) 0.0326(4) Uani 1.000000 .
C20 C 1.08207(18) 0.54805(8) 0.9475(2) 0.0303(4) Uani 1.000000 .
B B 0.50265(16) 0.66361(7) 0.35164(17) 0.0138(3) Uani 1.000000 .
H H 0.42401(16) 0.67667(7) 0.27704(17) 0.0165(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Ag Fe 128.16(3) . . ?
N3 Ag Fe 135.10(3) . . ?
N3 Ag N1 77.51(4) . . ?
N5 Ag Fe 130.28(3) . . ?
N5 Ag N1 83.29(5) . . ?
N5 Ag N3 82.89(5) . . ?
C16 Ag Fe 40.15(4) . . ?
C16 Ag N1 105.09(5) . . ?
C16 Ag N3 103.78(5) . . ?
C16 Ag N5 170.14(5) . . ?
C17 Ag Fe 39.54(4) . . ?
C17 Ag N1 94.31(5) . . ?
C17 Ag N3 159.42(5) . . ?
C17 Ag N5 115.23(5) . . ?
C17 Ag C16 59.72(6) . . ?
C16 Fe Ag 68.39(6) . . ?
C17 Fe Ag 69.86(6) . . ?
C17 Fe C16 93.12(8) . . ?
C18 Fe Ag 103.17(6) . . ?
C18 Fe C16 170.88(8) . . ?
C18 Fe C17 86.88(9) . . ?
C19 Fe Ag 84.77(7) . . ?
C19 Fe C16 90.51(9) . . ?
C19 Fe C17 150.84(10) . . ?
C19 Fe C18 85.13(10) . . ?
C20 Fe Ag 158.78(6) . . ?
C20 Fe C16 92.51(9) . . ?
C20 Fe C17 103.42(10) . . ?
C20 Fe C18 96.36(9) . . ?
C20 Fe C19 105.31(11) . . ?
N2 N1 Ag 113.28(9) . . ?
C1 N1 Ag 137.94(10) . . ?
C1 N1 N2 105.79(12) . . ?
C3 N2 N1 109.30(13) . . ?
B N2 N1 121.60(12) . . ?
B N2 C3 128.52(13) . . ?
N4 N3 Ag 115.58(9) . . ?
C6 N3 Ag 136.53(11) . . ?
C6 N3 N4 105.79(12) . . ?
C8 N4 N3 109.42(13) . . ?
B N4 N3 122.57(12) . . ?
B N4 C8 128.00(13) . . ?
N6 N5 Ag 117.66(10) . . ?
C11 N5 Ag 133.85(11) . . ?
C11 N5 N6 106.08(13) . . ?
C13 N6 N5 109.23(13) . . ?
B N6 N5 122.07(12) . . ?
B N6 C13 128.65(14) . . ?
C2 C1 N1 112.37(14) . . ?
C4 C1 N1 122.07(14) . . ?
C4 C1 C2 125.52(14) . . ?
H2 C2 C1 128.30(9) . . ?
C3 C2 C1 103.39(14) . . ?
C3 C2 H2 128.30(10) . . ?
C2 C3 N2 109.15(15) . . ?
C5 C3 N2 124.77(15) . . ?
C5 C3 C2 126.05(15) . . ?
F2 C4 F1 107.54(14) . . ?
F3 C4 F1 106.83(14) . . ?
F3 C4 F2 105.89(13) . . ?
C1 C4 F1 113.03(13) . . ?
C1 C4 F2 112.72(14) . . ?
C1 C4 F3 110.42(14) . . ?
F5 C5 F4 107.3(2) . . ?
F6 C5 F4 106.73(18) . . ?
F6 C5 F5 107.36(19) . . ?
C3 C5 F4 109.50(16) . . ?
C3 C5 F5 112.22(17) . . ?
C3 C5 F6 113.43(19) . . ?
C7 C6 N3 112.18(14) . . ?
C9 C6 N3 122.22(14) . . ?
C9 C6 C7 125.58(14) . . ?
H7 C7 C6 128.41(9) . . ?
C8 C7 C6 103.19(14) . . ?
C8 C7 H7 128.41(9) . . ?
C7 C8 N4 109.42(14) . . ?
C10 C8 N4 124.42(15) . . ?
C10 C8 C7 126.08(15) . . ?
F8 C9 F7 106.51(15) . . ?
F9 C9 F7 107.13(15) . . ?
F9 C9 F8 106.28(15) . . ?
C6 C9 F7 113.33(14) . . ?
C6 C9 F8 111.80(15) . . ?
C6 C9 F9 111.36(14) . . ?
F11 C10 F10 107.61(17) . . ?
F12 C10 F10 106.39(18) . . ?
F12 C10 F11 106.94(17) . . ?
C8 C10 F10 109.54(16) . . ?
C8 C10 F11 114.27(17) . . ?
C8 C10 F12 111.71(16) . . ?
C12 C11 N5 111.86(15) . . ?
C14 C11 N5 120.62(15) . . ?
C14 C11 C12 127.52(16) . . ?
H12 C12 C11 128.20(10) . . ?
C13 C12 C11 103.61(14) . . ?
C13 C12 H12 128.20(10) . . ?
C12 C13 N6 109.23(15) . . ?
C15 C13 N6 124.63(16) . . ?
C15 C13 C12 126.04(16) . . ?
F14 C14 F13 105.95(17) . . ?
F15 C14 F13 108.23(19) . . ?
F15 C14 F14 106.95(17) . . ?
C11 C14 F13 112.46(16) . . ?
C11 C14 F14 112.40(16) . . ?
C11 C14 F15 110.55(17) . . ?
F17 C15 F16 106.90(17) . . ?
F18 C15 F16 107.37(17) . . ?
F18 C15 F17 107.11(18) . . ?
C13 C15 F16 108.89(17) . . ?
C13 C15 F17 114.07(16) . . ?
C13 C15 F18 112.16(16) . . ?
Fe C16 Ag 71.46(6) . . ?
O1 C16 Ag 114.12(14) . . ?
O1 C16 Fe 174.33(16) . . ?
Fe C17 Ag 70.60(6) . . ?
O2 C17 Ag 115.31(15) . . ?
O2 C17 Fe 173.44(17) . . ?
O3 C18 Fe 178.42(19) . . ?
O4 C19 Fe 175.3(2) . . ?
O5 C20 Fe 176.56(18) . . ?
N4 B N2 109.33(12) . . ?
N6 B N2 111.12(12) . . ?
N6 B N4 110.17(12) . . ?
H B N2 108.72(8) . . ?
H B N4 108.72(8) . . ?
H B N6 108.72(8) . . ?
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
Ag Fe 2.6859(3) . ?
Ag N1 2.4843(13) . ?
Ag N3 2.4246(13) . ?
Ag N5 2.3214(13) . ?
Ag C16 2.6339(18) . ?
Ag C17 2.6734(19) . ?
Fe C16 1.8268(19) . ?
Fe C17 1.813(2) . ?
Fe C18 1.834(2) . ?
Fe C19 1.824(2) . ?
Fe C20 1.8203(19) . ?
F1 C4 1.335(2) . ?
F2 C4 1.3367(18) . ?
F3 C4 1.3421(19) . ?
F4 C5 1.335(2) . ?
F5 C5 1.332(3) . ?
F6 C5 1.326(3) . ?
F7 C9 1.330(2) . ?
F8 C9 1.341(2) . ?
F9 C9 1.336(2) . ?
F10 C10 1.340(2) . ?
F11 C10 1.323(3) . ?
F12 C10 1.338(2) . ?
F13 C14 1.333(3) . ?
F14 C14 1.331(2) . ?
F15 C14 1.329(2) . ?
F16 C15 1.336(2) . ?
F17 C15 1.329(3) . ?
F18 C15 1.340(2) . ?
O1 C16 1.135(2) . ?
O2 C17 1.138(2) . ?
O3 C18 1.127(2) . ?
O4 C19 1.129(3) . ?
O5 C20 1.133(2) . ?
N1 N2 1.3556(17) . ?
N1 C1 1.3325(19) . ?
N2 C3 1.362(2) . ?
N2 B 1.554(2) . ?
N3 N4 1.3542(18) . ?
N3 C6 1.3344(19) . ?
N4 C8 1.3596(19) . ?
N4 B 1.563(2) . ?
N5 N6 1.3563(18) . ?
N5 C11 1.333(2) . ?
N6 C13 1.357(2) . ?
N6 B 1.548(2) . ?
C1 C2 1.389(2) . ?
C1 C4 1.490(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(2) . ?
C3 C5 1.492(3) . ?
C6 C7 1.396(2) . ?
C6 C9 1.487(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(2) . ?
C8 C10 1.493(2) . ?
C11 C12 1.390(2) . ?
C11 C14 1.489(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(3) . ?
C13 C15 1.493(2) . ?
B H 1.0000 . ?
