#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313855.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_4313855
loop_
_publ_author_name
'František Hartl'
'Taasje Mahabiersing'
'Pascal Le Floch'
'Francois Mathey'
'Louis Ricard'
'Patrick Rosa'
'Stanislav Záliš'
_publ_contact_author_address
;
    Labo DCPH,
    Ecole Polytechnique
    Route de Saclay
    91128 Palaiseau
    France
;
_publ_contact_author_email       louis.ricard@polytechnique.fr
_publ_contact_author_fax         01-69-33-39-90
_publ_contact_author_name        'Louis Ricard'
_publ_contact_author_phone       01-69-33-45-72
_publ_section_title
;
 Electronic Properties of 4,4',5,5'-Tetramethyl-2,2'-biphosphinine (tmbp)
 in the Redox Series fac-[Mn(Br)(CO)3(tmbp)], [Mn(CO)3(tmbp)]2, and
 [Mn(CO)3(tmbp)]-: Crystallographic, Spectroelectrochemical, and DFT
 Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4442
_journal_page_last               4455
_journal_paper_doi               10.1021/ic0206894
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H36 Mn Na O5 P2'
_chemical_formula_weight         556.41
_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                96.830(5)
_cell_angle_beta                 90.140(5)
_cell_angle_gamma                103.770(5)
_cell_formula_units_Z            2
_cell_length_a                   9.024(5)
_cell_length_b                   10.130(5)
_cell_length_c                   15.833(5)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     1395.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9407
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   'multiple scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0459
_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)+(0.0585P)²+0.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                4643
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206894_3.cif
_cod_data_source_block           mnna;compound4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4313855
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
Mn1 Mn 0.27517(4) 0.03791(4) 0.16924(2) 0.02661(13) Uani 1 1 d . . .
P1 P 0.23526(8) 0.10432(7) 0.30151(4) 0.03050(17) Uani 1 1 d . . .
P2 P 0.34754(8) -0.11626(7) 0.23570(4) 0.02920(17) Uani 1 1 d . . .
Na1 Na -0.17826(11) 0.24259(10) 0.11661(6) 0.0334(2) Uani 1 1 d . . .
O1 O 0.5530(2) 0.1912(2) 0.09507(13) 0.0475(5) Uani 1 1 d . . .
O2 O 0.1558(2) -0.18068(19) 0.02909(12) 0.0415(5) Uani 1 1 d . . .
O3 O 0.0826(2) 0.2179(2) 0.12336(13) 0.0450(5) Uani 1 1 d . . .
O4 O -0.2334(2) 0.0977(2) 0.22136(12) 0.0414(5) Uani 1 1 d . . .
O5 O -0.1193(3) 0.4767(2) 0.13082(14) 0.0593(6) Uani 1 1 d . . .
C1 C 0.1608(3) 0.2295(3) 0.35743(17) 0.0375(6) Uani 1 1 d . . .
H1 H 0.1313 0.2942 0.3263 0.045 Uiso 1 1 calc R . .
C2 C 0.1411(3) 0.2419(3) 0.44393(18) 0.0394(7) Uani 1 1 d . . .
C3 C 0.1839(3) 0.1535(3) 0.49758(18) 0.0412(7) Uani 1 1 d . . .
C4 C 0.2499(3) 0.0489(3) 0.46610(17) 0.0402(7) Uani 1 1 d . . .
H4 H 0.2776 -0.0042 0.5064 0.048 Uiso 1 1 calc R . .
C5 C 0.2804(3) 0.0127(3) 0.38104(16) 0.0319(6) Uani 1 1 d . . .
C6 C 0.3372(3) -0.1027(3) 0.34712(16) 0.0321(6) Uani 1 1 d . . .
C7 C 0.3796(3) -0.1993(3) 0.39228(18) 0.0379(6) Uani 1 1 d . . .
H7 H 0.3772 -0.1837 0.4526 0.045 Uiso 1 1 calc R . .
C8 C 0.4246(3) -0.3151(3) 0.35810(19) 0.0392(7) Uani 1 1 d . . .
C9 C 0.4339(3) -0.3492(3) 0.26904(19) 0.0372(6) Uani 1 1 d . . .
C10 C 0.4053(3) -0.2666(3) 0.21026(18) 0.0347(6) Uani 1 1 d . . .
H10 H 0.4184 -0.2946 0.1519 0.042 Uiso 1 1 calc R . .
C11 C 0.0694(4) 0.3537(4) 0.4832(2) 0.0547(9) Uani 1 1 d . . .
H11A H 0.0467 0.4064 0.4388 0.082 Uiso 1 1 calc R . .
H11B H 0.1403 0.4146 0.5260 0.082 Uiso 1 1 calc R . .
H11C H -0.0253 0.3130 0.5102 0.082 Uiso 1 1 calc R . .
C12 C 0.1527(4) 0.1718(4) 0.59175(19) 0.0586(9) Uani 1 1 d . . .
H12A H 0.1977 0.1098 0.6208 0.088 Uiso 1 1 calc R . .
H12B H 0.0423 0.1508 0.5996 0.088 Uiso 1 1 calc R . .
H12C H 0.1980 0.2667 0.6157 0.088 Uiso 1 1 calc R . .
C13 C 0.4614(4) -0.4092(3) 0.4186(2) 0.0539(9) Uani 1 1 d . . .
H13A H 0.4613 -0.3661 0.4774 0.081 Uiso 1 1 calc R . .
H13B H 0.5623 -0.4258 0.4065 0.081 Uiso 1 1 calc R . .
H13C H 0.3844 -0.4964 0.4109 0.081 Uiso 1 1 calc R . .
C14 C 0.4779(4) -0.4809(3) 0.2359(2) 0.0534(8) Uani 1 1 d . . .
H14A H 0.4677 -0.4953 0.1736 0.080 Uiso 1 1 calc R . .
H14B H 0.4105 -0.5580 0.2592 0.080 Uiso 1 1 calc R . .
H14C H 0.5839 -0.4746 0.2533 0.080 Uiso 1 1 calc R . .
C15 C 0.4455(3) 0.1295(3) 0.12618(17) 0.0323(6) Uani 1 1 d . . .
C16 C 0.2021(3) -0.0935(3) 0.08491(16) 0.0306(6) Uani 1 1 d . . .
C17 C 0.1585(3) 0.1459(3) 0.14064(16) 0.0329(6) Uani 1 1 d . . .
C18 C -0.2294(5) -0.0758(4) 0.1060(3) 0.0545(9) Uani 1 1 d . . .
H18A H -0.325(5) -0.073(4) 0.080(2) 0.082 Uiso 1 1 d . . .
H18B H -0.169(5) -0.029(4) 0.083(3) 0.082 Uiso 1 1 d . . .
H18C H -0.223(4) -0.176(4) 0.092(2) 0.082 Uiso 1 1 d . . .
C19 C -0.2145(3) -0.0386(3) 0.20059(19) 0.0444(7) Uani 1 1 d . . .
H19A H -0.2930 -0.1035 0.2285 0.053 Uiso 1 1 calc R . .
H19B H -0.1127 -0.0440 0.2212 0.053 Uiso 1 1 calc R . .
C20 C -0.2594(4) 0.1287(3) 0.30958(18) 0.0491(8) Uani 1 1 d . . .
H20A H -0.1663 0.1319 0.3437 0.059 Uiso 1 1 calc R . .
H20B H -0.3434 0.0565 0.3277 0.059 Uiso 1 1 calc R . .
C21 C -0.3003(5) 0.2645(4) 0.3243(2) 0.0733(12) Uani 1 1 d . . .
H21A H -0.2151 0.3362 0.3085 0.110 Uiso 1 1 calc R . .
H21B H -0.3215 0.2844 0.3845 0.110 Uiso 1 1 calc R . .
H21C H -0.3912 0.2615 0.2894 0.110 Uiso 1 1 calc R . .
C22 C -0.2689(6) 0.4992(5) 0.0183(3) 0.0985(17) Uani 1 1 d . . .
H22A H -0.2110 0.4635 -0.0276 0.148 Uiso 1 1 calc R B .
H22B H -0.3210 0.5639 -0.0028 0.148 Uiso 1 1 calc R . .
H22C H -0.3446 0.4233 0.0377 0.148 Uiso 1 1 calc R . .
C23 C -0.1710(7) 0.5649(5) 0.0847(4) 0.1122(18) Uani 1 1 d . B .
H23A H -0.2238 0.6218 0.1233 0.135 Uiso 1 1 calc R A 2
H23B H -0.0823 0.6270 0.0622 0.135 Uiso 1 1 calc R A 2
C24 C 0.0278(7) 0.5294(7) 0.1879(5) 0.046(2) Uani 0.537(11) 1 d PU B 1
H24A H 0.0632 0.4510 0.2051 0.055 Uiso 0.537(11) 1 calc PR B 1
H24B H 0.1097 0.5838 0.1558 0.055 Uiso 0.537(11) 1 calc PR B 1
C25 C -0.0061(9) 0.6169(9) 0.2654(5) 0.061(2) Uani 0.537(11) 1 d PU B 1
H25A H -0.0360 0.6969 0.2481 0.091 Uiso 0.537(11) 1 calc PR B 1
H25B H 0.0851 0.6474 0.3030 0.091 Uiso 0.537(11) 1 calc PR B 1
H25C H -0.0896 0.5635 0.2957 0.091 Uiso 0.537(11) 1 calc PR B 1
C24 C -0.0517(13) 0.5903(9) 0.1894(6) 0.075(4) Uani 0.463(11) 1 d PU B 2
H24C H -0.1300 0.6330 0.2172 0.090 Uiso 0.463(11) 1 calc PR B 2
H24D H 0.0211 0.6598 0.1613 0.090 Uiso 0.463(11) 1 calc PR B 2
C25 C 0.0265(11) 0.5328(13) 0.2504(6) 0.078(4) Uani 0.463(11) 1 d PU B 2
H25D H -0.0487 0.4766 0.2841 0.117 Uiso 0.463(11) 1 calc PR B 2
H25E H 0.0930 0.6071 0.2882 0.117 Uiso 0.463(11) 1 calc PR B 2
H25F H 0.0882 0.4759 0.2201 0.117 Uiso 0.463(11) 1 calc PR B 2
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'
Na Na 0.0362 0.0249 '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'
Mn Mn 0.3368 0.7283 '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
C16 Mn1 C15 102.13(12) . . ?
C16 Mn1 C17 94.01(12) . . ?
C15 Mn1 C17 95.86(12) . . ?
C16 Mn1 P1 141.42(9) . . ?
C15 Mn1 P1 116.14(9) . . ?
C17 Mn1 P1 87.08(9) . . ?
C16 Mn1 P2 88.14(9) . . ?
C15 Mn1 P2 104.51(9) . . ?
C17 Mn1 P2 158.60(10) . . ?
P1 Mn1 P2 78.19(4) . . ?
C1 P1 C5 103.32(14) . . ?
C1 P1 Mn1 137.65(10) . . ?
C5 P1 Mn1 119.01(10) . . ?
C10 P2 C6 103.24(13) . . ?
C10 P2 Mn1 138.31(10) . . ?
C6 P2 Mn1 118.27(9) . . ?
O5 Na1 O4 128.94(9) . . ?
O5 Na1 O2 103.66(8) . 2 ?
O4 Na1 O2 127.31(8) . 2 ?
O5 Na1 O1 101.24(9) . 1_455 ?
O4 Na1 O1 84.27(8) . 1_455 ?
O2 Na1 O1 88.93(8) 2 1_455 ?
O5 Na1 O3 96.59(9) . . ?
O4 Na1 O3 87.72(8) . . ?
O2 Na1 O3 82.90(8) 2 . ?
O1 Na1 O3 161.71(9) 1_455 . ?
C15 O1 Na1 137.42(18) . 1_655 ?
C16 O2 Na1 142.63(19) . 2 ?
C17 O3 Na1 143.9(2) . . ?
C20 O4 C19 112.6(2) . . ?
C20 O4 Na1 129.57(18) . . ?
C19 O4 Na1 116.95(17) . . ?
C23 O5 C24 88.0(6) . . ?
C23 O5 C24 120.0(4) . . ?
C24 O5 C24 41.3(5) . . ?
C23 O5 Na1 130.3(3) . . ?
C24 O5 Na1 140.6(5) . . ?
C24 O5 Na1 107.9(3) . . ?
C2 C1 P1 124.5(2) . . ?
C2 C1 H1 117.7 . . ?
P1 C1 H1 117.7 . . ?
C1 C2 C3 123.0(3) . . ?
C1 C2 C11 118.3(3) . . ?
C3 C2 C11 118.7(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 C12 118.8(3) . . ?
C2 C3 C12 119.3(3) . . ?
C3 C4 C5 126.8(3) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
C4 C5 C6 126.9(2) . . ?
C4 C5 P1 120.5(2) . . ?
C6 C5 P1 112.43(19) . . ?
C7 C6 C5 127.4(2) . . ?
C7 C6 P2 120.5(2) . . ?
C5 C6 P2 112.08(18) . . ?
C8 C7 C6 126.6(3) . . ?
C8 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 C13 118.2(3) . . ?
C9 C8 C13 119.7(3) . . ?
C10 C9 C8 122.8(2) . . ?
C10 C9 C14 118.0(3) . . ?
C8 C9 C14 119.2(2) . . ?
C9 C10 P2 124.6(2) . . ?
C9 C10 H10 117.7 . . ?
P2 C10 H10 117.7 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Mn1 176.8(2) . . ?
O2 C16 Mn1 179.0(2) . . ?
O3 C17 Mn1 178.8(2) . . ?
C19 C18 H18A 116(2) . . ?
C19 C18 H18B 112(3) . . ?
H18A C18 H18B 105(4) . . ?
C19 C18 H18C 108(2) . . ?
H18A C18 H18C 104(3) . . ?
H18B C18 H18C 111(4) . . ?
O4 C19 C18 109.1(2) . . ?
O4 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
O4 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O4 C20 C21 109.5(3) . . ?
O4 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
O4 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 O5 113.4(4) . . ?
C22 C23 C24 159.0(5) . . ?
O5 C23 C24 46.5(4) . . ?
C22 C23 H23A 108.9 . . ?
O5 C23 H23A 108.9 . . ?
C24 C23 H23A 78.0 . . ?
C22 C23 H23B 108.9 . . ?
O5 C23 H23B 108.9 . . ?
C24 C23 H23B 86.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 O5 109.0(5) . . ?
C25 C24 H24A 109.9 . . ?
O5 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
O5 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O5 C24 C25 103.6(9) . . ?
O5 C24 C23 45.5(4) . . ?
C25 C24 C23 149.0(8) . . ?
O5 C24 H24C 111.0 . . ?
C25 C24 H24C 111.0 . . ?
C23 C24 H24C 87.4 . . ?
O5 C24 H24D 111.0 . . ?
C25 C24 H24D 111.0 . . ?
C23 C24 H24D 84.1 . . ?
H24C C24 H24D 109.0 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
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
Mn1 C16 1.773(3) . ?
Mn1 C15 1.779(3) . ?
Mn1 C17 1.781(3) . ?
Mn1 P1 2.1799(10) . ?
Mn1 P2 2.2014(10) . ?
P1 C1 1.728(3) . ?
P1 C5 1.751(3) . ?
P2 C10 1.728(3) . ?
P2 C6 1.757(3) . ?
Na1 O5 2.286(3) . ?
Na1 O4 2.321(2) . ?
Na1 O2 2.340(2) 2 ?
Na1 O1 2.371(2) 1_455 ?
Na1 O3 2.429(2) . ?
O1 C15 1.166(3) . ?
O1 Na1 2.371(2) 1_655 ?
O2 C16 1.172(3) . ?
O2 Na1 2.340(2) 2 ?
O3 C17 1.167(3) . ?
O4 C20 1.427(4) . ?
O4 C19 1.430(3) . ?
O5 C23 1.379(5) . ?
O5 C24 1.402(8) . ?
O5 C24 1.551(6) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(4) . ?
C2 C11 1.507(4) . ?
C3 C4 1.380(4) . ?
C3 C12 1.516(4) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.434(4) . ?
C6 C7 1.399(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(4) . ?
C8 C13 1.517(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.516(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 C19 1.498(5) . ?
C18 H18A 0.96(4) . ?
C18 H18B 0.76(4) . ?
C18 H18C 1.02(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.499(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.371(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.932(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.503(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C25 1.447(19) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
