#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052208.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_7052208
loop_
_publ_author_name
'Wang, Mei'
'Ma, Chengbing'
'Yuan, Daqiang'
'Hu, Mingqiang'
'Chen, Changneng'
'Liu, Qiutian'
_publ_section_title
;
 Synthesis and characterization of a family of tetranuclear
 manganese(iii) phosphonate complexes
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2103
_journal_paper_doi               10.1039/b706514k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C38 H54 Mn4 N4 O24 P2'
_chemical_formula_weight         1232.55
_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                100.4590(10)
_cell_angle_beta                 103.024(4)
_cell_angle_gamma                113.282(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4387(14)
_cell_length_b                   11.4850(12)
_cell_length_c                   11.9747(11)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.85
_cell_volume                     1342.0(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10383
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  .8540
_exptl_absorpt_correction_T_min  .7600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+1.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4684
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706514k.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052208
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0735
#END Tags that were not found in dictionaries
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
Mn2 Mn 0.26191(5) 1.16048(5) 0.21109(5) 0.04163(18) Uani 1 1 d . . .
Mn1 Mn -0.00581(5) 0.88027(5) 0.02097(4) 0.03811(17) Uani 1 1 d . . .
P1 P -0.00718(11) 1.09280(10) 0.23717(9) 0.0481(3) Uani 1 1 d . . .
N1 N 0.4152(3) 1.1817(3) 0.1409(3) 0.0495(8) Uani 1 1 d . . .
N2 N 0.4278(3) 1.2713(3) 0.3624(3) 0.0505(8) Uani 1 1 d . . .
O1 O 0.1256(2) 1.0620(2) 0.0636(2) 0.0371(5) Uani 1 1 d . . .
O2 O -0.1443(3) 0.7018(3) -0.0055(2) 0.0518(7) Uani 1 1 d . . .
O3 O -0.2984(3) 0.6474(3) -0.1821(3) 0.0580(8) Uani 1 1 d . . .
O4 O -0.0452(3) 1.1582(3) 0.1436(2) 0.0497(6) Uani 1 1 d . . .
O5 O 0.1478(3) 1.1610(3) 0.3010(2) 0.0541(7) Uani 1 1 d . . .
O6 O -0.0591(3) 0.9435(3) 0.1833(2) 0.0509(7) Uani 1 1 d . . .
O7 O 0.2812(3) 0.9902(3) 0.2490(3) 0.0627(8) Uani 1 1 d . . .
O8 O 0.1136(3) 0.8164(3) 0.1016(3) 0.0564(7) Uani 1 1 d . . .
O11 O 0.0058(6) 1.4203(5) 0.2270(8) 0.175(3) Uani 1 1 d . . .
O12 O 1.0000 1.5000 0.5000 0.177(5) Uani 1 2 d S . .
O13 O -0.0266(15) 1.4841(13) 0.0341(11) 0.139(5) Uani 0.50 1 d P . .
O14 O -0.107(2) 0.6048(12) 0.3472(11) 0.286(15) Uani 0.50 1 d PD . .
O15 O -0.0254(14) 0.7763(12) 0.2965(8) 0.158(5) Uani 0.50 1 d PD . .
H15A H -0.0509 0.8198 0.2591 0.237 Uiso 0.50 1 calc PRD . .
O16 O -0.3288(15) 0.5913(13) 0.2656(10) 0.149(5) Uani 0.50 1 d PD . .
O17 O -0.2709(9) 0.7518(9) 0.2110(9) 0.113(3) Uani 0.50 1 d PD . .
H17A H -0.2020 0.8078 0.2061 0.169 Uiso 0.50 1 calc PR . .
C1 C 0.3988(5) 1.1319(5) 0.0270(4) 0.0620(11) Uani 1 1 d . . .
H1A H 0.3118 1.0820 -0.0275 0.074 Uiso 1 1 calc R . .
C2 C 0.5074(5) 1.1516(6) -0.0140(5) 0.0750(14) Uani 1 1 d . . .
H2A H 0.4935 1.1151 -0.0946 0.090 Uiso 1 1 calc R . .
C3 C 0.6359(5) 1.2263(6) 0.0670(6) 0.0780(15) Uani 1 1 d . . .
H3A H 0.7103 1.2408 0.0418 0.094 Uiso 1 1 calc R . .
C4 C 0.6527(5) 1.2789(6) 0.1854(5) 0.0753(14) Uani 1 1 d . . .
H4A H 0.7390 1.3299 0.2409 0.090 Uiso 1 1 calc R . .
C5 C 0.5430(4) 1.2565(4) 0.2216(4) 0.0582(11) Uani 1 1 d . . .
C6 C 0.5488(4) 1.3065(4) 0.3463(4) 0.0563(10) Uani 1 1 d . . .
C7 C 0.6654(5) 1.3839(5) 0.4427(5) 0.0770(15) Uani 1 1 d . . .
H7A H 0.7489 1.4082 0.4320 0.092 Uiso 1 1 calc R . .
C8 C 0.6577(6) 1.4251(5) 0.5547(5) 0.0833(17) Uani 1 1 d . . .
H8A H 0.7361 1.4769 0.6202 0.100 Uiso 1 1 calc R . .
C9 C 0.5364(6) 1.3903(5) 0.5698(5) 0.0774(16) Uani 1 1 d . . .
H9A H 0.5301 1.4185 0.6451 0.093 Uiso 1 1 calc R . .
C10 C 0.4213(5) 1.3119(5) 0.4709(4) 0.0620(12) Uani 1 1 d . . .
H10A H 0.3374 1.2870 0.4808 0.074 Uiso 1 1 calc R . .
C11 C -0.0740(6) 1.1196(6) 0.3563(5) 0.0783(16) Uani 1 1 d . . .
H11A H -0.0448 1.0817 0.4164 0.094 Uiso 1 1 calc R . .
H11B H -0.0360 1.2146 0.3941 0.094 Uiso 1 1 calc R . .
C12 C -0.2203(7) 1.0631(8) 0.3186(7) 0.116(3) Uani 1 1 d . . .
H12A H -0.2598 0.9706 0.2711 0.139 Uiso 1 1 calc R . .
H12B H -0.2498 1.1103 0.2683 0.139 Uiso 1 1 calc R . .
C13 C -0.2702(15) 1.0724(11) 0.4281(13) 0.241(9) Uani 1 1 d . . .
H13A H -0.1935 1.1004 0.4994 0.290 Uiso 1 1 calc R . .
H13B H -0.2964 1.1434 0.4339 0.290 Uiso 1 1 calc R . .
C14 C -0.3586(18) 0.9797(13) 0.4330(12) 0.272(11) Uani 1 1 d . . .
H14B H -0.3724 1.0000 0.5089 0.409 Uiso 1 1 calc R . .
H14C H -0.3369 0.9066 0.4253 0.409 Uiso 1 1 calc R . .
H14D H -0.4393 0.9560 0.3689 0.409 Uiso 1 1 calc R . .
C15 C -0.2538(4) 0.6246(4) -0.0890(4) 0.0458(8) Uani 1 1 d . . .
C16 C -0.3351(6) 0.4955(5) -0.0698(5) 0.0760(15) Uani 1 1 d . . .
H16A H -0.3923 0.4302 -0.1462 0.114 Uiso 1 1 calc R . .
H16B H -0.3894 0.5080 -0.0229 0.114 Uiso 1 1 calc R . .
H16C H -0.2756 0.4658 -0.0281 0.114 Uiso 1 1 calc R . .
C17 C 0.2170(4) 0.8710(4) 0.1964(4) 0.0485(9) Uani 1 1 d . . .
C18 C 0.2599(6) 0.7763(5) 0.2434(5) 0.0734(14) Uani 1 1 d . . .
H18A H 0.3461 0.7916 0.2359 0.110 Uiso 1 1 calc R . .
H18B H 0.1947 0.6865 0.1980 0.110 Uiso 1 1 calc R . .
H18C H 0.2663 0.7904 0.3266 0.110 Uiso 1 1 calc R . .
C19 C -0.1215(11) 0.6856(8) 0.3019(6) 0.074(3) Uani 0.50 1 d PD . .
C20 C -0.2441(9) 0.6748(7) 0.2588(6) 0.055(2) Uani 0.50 1 d PD . .
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'
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'
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'
H H 0.0000 0.0000 '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
O1 Mn2 O5 96.11(11) . . ?
O1 Mn2 N2 173.19(13) . . ?
O5 Mn2 N2 90.67(14) . . ?
O1 Mn2 N1 94.24(12) . . ?
O5 Mn2 N1 169.63(13) . . ?
N2 Mn2 N1 78.98(14) . . ?
O1 Mn2 O7 94.64(11) . . ?
O5 Mn2 O7 95.09(14) . . ?
N2 Mn2 O7 85.31(12) . . ?
N1 Mn2 O7 84.75(14) . . ?
O1 Mn2 O3 94.32(10) . 2_575 ?
O5 Mn2 O3 95.65(14) . 2_575 ?
N2 Mn2 O3 84.40(12) . 2_575 ?
N1 Mn2 O3 82.85(13) . 2_575 ?
O7 Mn2 O3 165.19(13) . 2_575 ?
O1 Mn2 P1 69.11(8) . . ?
O5 Mn2 P1 27.01(9) . . ?
N2 Mn2 P1 117.66(11) . . ?
N1 Mn2 P1 163.28(10) . . ?
O7 Mn2 P1 97.65(10) . . ?
O3 Mn2 P1 96.55(9) 2_575 . ?
O1 Mn1 O1 84.27(11) . 2_575 ?
O1 Mn1 O2 173.28(11) . . ?
O1 Mn1 O2 95.55(11) 2_575 . ?
O1 Mn1 O8 97.06(12) . . ?
O1 Mn1 O8 177.92(11) 2_575 . ?
O2 Mn1 O8 83.32(12) . . ?
O1 Mn1 O4 88.38(10) . 2_575 ?
O1 Mn1 O4 87.37(10) 2_575 2_575 ?
O2 Mn1 O4 98.33(11) . 2_575 ?
O8 Mn1 O4 91.07(12) . 2_575 ?
O1 Mn1 O6 86.38(10) . . ?
O1 Mn1 O6 86.51(11) 2_575 . ?
O2 Mn1 O6 86.90(11) . . ?
O8 Mn1 O6 95.16(12) . . ?
O4 Mn1 O6 172.31(10) 2_575 . ?
O1 Mn1 Mn1 42.19(7) . 2_575 ?
O1 Mn1 Mn1 42.07(7) 2_575 2_575 ?
O2 Mn1 Mn1 137.23(9) . 2_575 ?
O8 Mn1 Mn1 139.23(9) . 2_575 ?
O4 Mn1 Mn1 87.13(8) 2_575 2_575 ?
O6 Mn1 Mn1 85.20(8) . 2_575 ?
O6 P1 O4 112.56(16) . . ?
O6 P1 O5 110.06(18) . . ?
O4 P1 O5 110.95(17) . . ?
O6 P1 C11 108.7(2) . . ?
O4 P1 C11 109.9(2) . . ?
O5 P1 C11 104.3(2) . . ?
O6 P1 Mn2 93.68(12) . . ?
O4 P1 Mn2 92.98(11) . . ?
C11 P1 Mn2 137.4(2) . . ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Mn2 125.3(3) . . ?
C5 N1 Mn2 115.4(3) . . ?
C10 N2 C6 120.0(4) . . ?
C10 N2 Mn2 123.8(3) . . ?
C6 N2 Mn2 116.1(3) . . ?
Mn2 O1 Mn1 126.02(12) . . ?
Mn2 O1 Mn1 125.49(13) . 2_575 ?
Mn1 O1 Mn1 95.73(11) . 2_575 ?
C15 O2 Mn1 133.2(3) . . ?
C15 O3 Mn2 128.5(2) . 2_575 ?
P1 O4 Mn1 116.59(15) . 2_575 ?
P1 O5 Mn2 119.85(16) . . ?
P1 O6 Mn1 116.31(15) . . ?
C17 O7 Mn2 132.1(3) . . ?
C17 O8 Mn1 132.8(3) . . ?
C19 O15 H15A 109.5 . . ?
C20 O17 H17A 109.5 . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.7(5) . . ?
C4 C5 C6 124.8(4) . . ?
N1 C5 C6 114.5(4) . . ?
N2 C6 C7 119.9(5) . . ?
N2 C6 C5 115.0(3) . . ?
C7 C6 C5 125.1(5) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C12 C11 P1 114.8(4) . . ?
C12 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 111.3(8) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 120.0(11) . . ?
C14 C13 H13A 107.3 . . ?
C12 C13 H13A 107.3 . . ?
C14 C13 H13B 107.3 . . ?
C12 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
O3 C15 O2 125.8(4) . . ?
O3 C15 C16 118.7(4) . . ?
O2 C15 C16 115.5(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 125.8(4) . . ?
O7 C17 C18 119.4(4) . . ?
O8 C17 C18 114.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C19 O15 120.1(15) . . ?
O14 C19 C20 119.8(13) . . ?
O15 C19 C20 120.2(9) . . ?
O16 C20 O17 116.8(12) . . ?
O16 C20 C19 118.1(12) . . ?
O17 C20 C19 125.2(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
Mn2 O1 1.863(2) . ?
Mn2 O5 1.870(3) . ?
Mn2 N2 2.051(3) . ?
Mn2 N1 2.059(4) . ?
Mn2 O7 2.167(3) . ?
Mn2 O3 2.186(3) 2_575 ?
Mn2 P1 2.9675(13) . ?
Mn1 O1 1.914(2) . ?
Mn1 O1 1.918(2) 2_575 ?
Mn1 O2 1.945(3) . ?
Mn1 O8 1.947(3) . ?
Mn1 O4 2.197(3) 2_575 ?
Mn1 O6 2.246(3) . ?
Mn1 Mn1 2.8419(11) 2_575 ?
P1 O6 1.526(3) . ?
P1 O4 1.533(3) . ?
P1 O5 1.554(3) . ?
P1 C11 1.797(5) . ?
N1 C1 1.319(6) . ?
N1 C5 1.370(5) . ?
N2 C10 1.327(6) . ?
N2 C6 1.350(6) . ?
O1 Mn1 1.918(2) 2_575 ?
O2 C15 1.261(5) . ?
O3 C15 1.236(5) . ?
O3 Mn2 2.186(3) 2_575 ?
O4 Mn1 2.197(3) 2_575 ?
O7 C17 1.222(5) . ?
O8 C17 1.277(5) . ?
O13 O13 1.15(2) 2_585 ?
O14 C19 1.205(14) . ?
O15 C19 1.203(12) . ?
O15 H15A 0.8200 . ?
O16 C20 1.093(14) . ?
O17 C20 1.234(11) . ?
O17 H17A 0.8200 . ?
C1 C2 1.388(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.476(7) . ?
C6 C7 1.378(6) . ?
C7 C8 1.374(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.348(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.456(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.547(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.166(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C15 C16 1.498(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.504(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.328(12) . ?
