#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305155.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_4305155
loop_
_publ_author_name
'Mei Wang'
'Cheng-Bing Ma'
'Da-Qiang Yuan'
'Hui-Sheng Wang'
'Chang-Neng Chen'
'Qiu-Tian Liu'
_publ_section_title
;
Synthesis and Characterization of a Family of Penta- and
Tetra-Manganese(III) Complexes Derived from an Assembly System
Containing tert-Butylphosphonic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5580
_journal_page_last               5590
_journal_paper_doi               10.1021/ic701343s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H66 Mn4 N4 O26 P2'
_chemical_formula_weight         1300.67
_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                115.296(4)
_cell_angle_beta                 90.36
_cell_angle_gamma                113.407(4)
_cell_formula_units_Z            1
_cell_length_a                   10.652(4)
_cell_length_b                   11.931(4)
_cell_length_c                   13.295(5)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     1370.0(9)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10624
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  .8835
_exptl_absorpt_correction_T_min  .8124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6121
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.6153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                5100
_reflns_number_total             6121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701343s-file001_3.cif
_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_database_code               4305155
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0475
#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
Mn1 Mn 0.77711(3) 0.22335(3) 0.16452(3) 0.02530(9) Uani 1 1 d . . .
Mn2 Mn 0.42949(3) 0.07426(3) 0.06761(3) 0.02303(9) Uani 1 1 d . . .
P1 P 0.39564(6) 0.03119(5) -0.18509(5) 0.02651(13) Uani 1 1 d . . .
N1 N 0.83603(19) 0.38111(18) 0.12309(17) 0.0336(4) Uani 1 1 d . . .
N2 N 0.95857(19) 0.36545(19) 0.28395(16) 0.0342(4) Uani 1 1 d . . .
O1 O 0.61625(14) 0.10819(13) 0.04825(12) 0.0228(3) Uani 1 1 d . . .
O2 O 0.25568(15) -0.10296(15) -0.22652(13) 0.0311(3) Uani 1 1 d . . .
O3 O 0.40548(16) 0.13315(14) -0.06417(13) 0.0301(3) Uani 1 1 d . . .
O4 O 0.52004(16) -0.00503(15) -0.19649(13) 0.0305(3) Uani 1 1 d . . .
O5 O 0.68218(17) 0.34466(17) 0.28558(14) 0.0414(4) Uani 1 1 d . . .
O6 O 0.47265(16) 0.26140(15) 0.17953(13) 0.0341(4) Uani 1 1 d . . .
O7 O 0.08898(16) -0.15884(16) -0.04892(14) 0.0376(4) Uani 1 1 d . . .
O8 O 0.24336(16) 0.03552(16) 0.09890(13) 0.0349(4) Uani 1 1 d . . .
O9 O 0.26565(19) 0.92561(18) 0.27720(17) 0.0501(5) Uani 1 1 d . . .
H9B H 0.3361 0.9612 0.2562 0.075 Uiso 1 1 calc R . .
O10 O 0.1287(2) 0.9889(3) 0.3849(2) 0.0717(7) Uani 1 1 d . . .
O11 O 1.2220(3) 0.3394(4) 0.1630(3) 0.1437(16) Uani 1 1 d D . .
O12 O -0.0493(4) 0.7989(3) 0.4684(3) 0.0973(9) Uani 1 1 d D . .
H12E H -0.081(6) 0.861(5) 0.513(4) 0.15(2) Uiso 1 1 d D . .
H12D H 0.015(6) 0.828(7) 0.429(5) 0.20(3) Uiso 1 1 d D . .
O13 O 1.4285(5) 0.4050(3) 0.0389(3) 0.1159(13) Uani 1 1 d D . .
H13D H 1.352(6) 0.380(7) 0.065(5) 0.19(3) Uiso 1 1 d D . .
H13E H 1.41(3) 0.307(9) -0.01(2) 0.9(2) Uiso 1 1 d D . .
C1 C 0.7652(3) 0.3768(3) 0.0381(3) 0.0465(6) Uani 1 1 d . . .
H1A H 0.6860 0.2960 -0.0090 0.056 Uiso 1 1 calc R . .
C2 C 0.8058(3) 0.4895(3) 0.0172(3) 0.0658(9) Uani 1 1 d . . .
H2B H 0.7558 0.4850 -0.0431 0.079 Uiso 1 1 calc R . .
C3 C 0.9232(4) 0.6084(3) 0.0893(4) 0.0750(11) Uani 1 1 d . . .
H3A H 0.9531 0.6858 0.0778 0.090 Uiso 1 1 calc R . .
C4 C 0.9959(3) 0.6134(3) 0.1774(3) 0.0613(8) Uani 1 1 d . . .
H4B H 1.0746 0.6939 0.2259 0.074 Uiso 1 1 calc R . .
C5 C 0.9518(3) 0.4983(2) 0.1940(2) 0.0409(6) Uani 1 1 d . . .
C6 C 1.0201(2) 0.4891(2) 0.2843(2) 0.0408(6) Uani 1 1 d . . .
C7 C 1.1391(3) 0.5959(3) 0.3664(3) 0.0575(8) Uani 1 1 d . . .
H7A H 1.1816 0.6810 0.3669 0.069 Uiso 1 1 calc R . .
C8 C 1.1932(3) 0.5742(3) 0.4471(3) 0.0660(9) Uani 1 1 d . . .
H8A H 1.2725 0.6451 0.5027 0.079 Uiso 1 1 calc R . .
C9 C 1.1306(3) 0.4484(3) 0.4457(3) 0.0565(8) Uani 1 1 d . . .
H9A H 1.1664 0.4327 0.4997 0.068 Uiso 1 1 calc R . .
C10 C 1.0128(3) 0.3453(3) 0.3617(2) 0.0430(6) Uani 1 1 d . . .
H10A H 0.9701 0.2593 0.3596 0.052 Uiso 1 1 calc R . .
C11 C 0.3833(3) 0.0987(2) -0.2826(2) 0.0364(5) Uani 1 1 d . . .
C12 C 0.3667(4) -0.0110(3) -0.4042(2) 0.0565(7) Uani 1 1 d . . .
H12A H 0.3600 0.0230 -0.4568 0.085 Uiso 1 1 calc R . .
H12B H 0.2832 -0.0941 -0.4229 0.085 Uiso 1 1 calc R . .
H12C H 0.4463 -0.0303 -0.4090 0.085 Uiso 1 1 calc R . .
C13 C 0.5171(3) 0.2331(3) -0.2507(3) 0.0555(8) Uani 1 1 d . . .
H13A H 0.5106 0.2686 -0.3021 0.083 Uiso 1 1 calc R . .
H13B H 0.5970 0.2141 -0.2559 0.083 Uiso 1 1 calc R . .
H13C H 0.5269 0.3002 -0.1743 0.083 Uiso 1 1 calc R . .
C14 C 0.2558(3) 0.1293(3) -0.2745(3) 0.0537(7) Uani 1 1 d . . .
H14A H 0.2496 0.1648 -0.3260 0.081 Uiso 1 1 calc R . .
H14B H 0.2656 0.1965 -0.1982 0.081 Uiso 1 1 calc R . .
H14C H 0.1724 0.0457 -0.2944 0.081 Uiso 1 1 calc R . .
C15 C 0.1203(2) -0.0594(2) 0.04740(19) 0.0296(5) Uani 1 1 d . . .
C16 C 0.0079(2) -0.0450(3) 0.1125(2) 0.0404(6) Uani 1 1 d . . .
H16A H -0.0823 -0.1087 0.0626 0.061 Uiso 1 1 calc R . .
H16B H 0.0182 0.0477 0.1420 0.061 Uiso 1 1 calc R . .
H16C H 0.0161 -0.0648 0.1743 0.061 Uiso 1 1 calc R . .
C17 C 0.5761(2) 0.3554(2) 0.2620(2) 0.0344(5) Uani 1 1 d . . .
C18 C 0.5634(4) 0.4856(3) 0.3325(3) 0.0764(11) Uani 1 1 d . . .
H18A H 0.6482 0.5638 0.3432 0.115 Uiso 1 1 calc R . .
H18B H 0.5475 0.4916 0.4052 0.115 Uiso 1 1 calc R . .
H18C H 0.4863 0.4852 0.2943 0.115 Uiso 1 1 calc R . .
C20 C 0.2357(3) 1.0220(3) 0.3505(2) 0.0447(6) Uani 1 1 d . . .
C21 C 0.3363(4) 1.1681(3) 0.3866(3) 0.0645(9) Uani 1 1 d . . .
H21A H 0.3290 1.2263 0.4608 0.097 Uiso 1 1 calc R . .
H21B H 0.3152 1.1958 0.3333 0.097 Uiso 1 1 calc R . .
H21C H 0.4298 1.1763 0.3891 0.097 Uiso 1 1 calc R . .
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'
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'
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
O2 Mn1 O1 95.42(7) 2_655 . ?
O2 Mn1 N2 91.39(8) 2_655 . ?
O1 Mn1 N2 173.18(7) . . ?
O2 Mn1 N1 170.08(7) 2_655 . ?
O1 Mn1 N1 93.99(7) . . ?
N2 Mn1 N1 79.21(8) . . ?
O2 Mn1 O7 98.87(7) 2_655 2_655 ?
O1 Mn1 O7 92.35(7) . 2_655 ?
N2 Mn1 O7 86.42(7) . 2_655 ?
N1 Mn1 O7 83.85(7) . 2_655 ?
O2 Mn1 O5 94.01(7) 2_655 . ?
O1 Mn1 O5 95.58(7) . . ?
N2 Mn1 O5 84.08(7) . . ?
N1 Mn1 O5 81.95(8) . . ?
O7 Mn1 O5 164.17(6) 2_655 . ?
O1 Mn2 O1 83.84(6) 2_655 . ?
O1 Mn2 O6 177.10(6) 2_655 . ?
O1 Mn2 O6 96.73(6) . . ?
O1 Mn2 O8 96.34(6) 2_655 . ?
O1 Mn2 O8 174.39(7) . . ?
O6 Mn2 O8 83.38(7) . . ?
O1 Mn2 O3 89.54(6) 2_655 . ?
O1 Mn2 O3 88.43(6) . . ?
O6 Mn2 O3 87.63(7) . . ?
O8 Mn2 O3 97.18(7) . . ?
O1 Mn2 O4 86.62(6) 2_655 2_655 ?
O1 Mn2 O4 84.18(6) . 2_655 ?
O6 Mn2 O4 96.27(7) . 2_655 ?
O8 Mn2 O4 90.23(6) . 2_655 ?
O3 Mn2 O4 172.00(5) . 2_655 ?
O1 Mn2 Mn2 41.96(4) 2_655 2_655 ?
O1 Mn2 Mn2 41.88(4) . 2_655 ?
O6 Mn2 Mn2 138.53(5) . 2_655 ?
O8 Mn2 Mn2 138.02(5) . 2_655 ?
O3 Mn2 Mn2 88.64(5) . 2_655 ?
O4 Mn2 Mn2 83.81(5) 2_655 2_655 ?
O3 P1 O4 112.43(9) . . ?
O3 P1 O2 109.80(9) . . ?
O4 P1 O2 109.89(9) . . ?
O3 P1 C11 110.43(10) . . ?
O4 P1 C11 109.77(10) . . ?
O2 P1 C11 104.20(10) . . ?
C1 N1 C5 120.4(2) . . ?
C1 N1 Mn1 124.28(15) . . ?
C5 N1 Mn1 115.20(17) . . ?
C10 N2 C6 120.0(2) . . ?
C10 N2 Mn1 124.42(16) . . ?
C6 N2 Mn1 115.46(17) . . ?
Mn1 O1 Mn2 126.04(7) . 2_655 ?
Mn1 O1 Mn2 125.51(8) . . ?
Mn2 O1 Mn2 96.16(6) 2_655 . ?
P1 O2 Mn1 121.64(9) . 2_655 ?
P1 O3 Mn2 116.06(8) . . ?
P1 O4 Mn2 116.18(8) . 2_655 ?
C17 O5 Mn1 126.70(15) . . ?
C17 O6 Mn2 133.08(15) . . ?
C15 O7 Mn1 130.61(14) . 2_655 ?
C15 O8 Mn2 135.72(14) . . ?
C20 O9 H9B 109.5 . . ?
H12E O12 H12D 116(6) . . ?
H13D O13 H13E 92(10) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2B 121.2 . . ?
C1 C2 H2B 121.2 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4B 120.2 . . ?
C5 C4 H4B 120.2 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 125.3(2) . . ?
N2 C6 C7 120.2(3) . . ?
N2 C6 C5 115.0(2) . . ?
C7 C6 C5 124.8(2) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
N2 C10 C9 122.1(3) . . ?
N2 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C14 C11 C12 109.6(2) . . ?
C14 C11 C13 109.4(2) . . ?
C12 C11 C13 110.3(2) . . ?
C14 C11 P1 109.68(17) . . ?
C12 C11 P1 108.37(17) . . ?
C13 C11 P1 109.50(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 O8 125.2(2) . . ?
O7 C15 C16 119.9(2) . . ?
O8 C15 C16 114.9(2) . . ?
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 . . ?
O5 C17 O6 124.6(2) . . ?
O5 C17 C18 120.0(2) . . ?
O6 C17 C18 115.4(2) . . ?
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 . . ?
O10 C20 O9 119.2(3) . . ?
O10 C20 C21 123.4(3) . . ?
O9 C20 C21 117.4(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 . . ?
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 O2 1.8659(15) 2_655 ?
Mn1 O1 1.8693(14) . ?
Mn1 N2 2.0465(19) . ?
Mn1 N1 2.0475(19) . ?
Mn1 O7 2.2086(17) 2_655 ?
Mn1 O5 2.2136(17) . ?
Mn2 O1 1.9055(14) 2_655 ?
Mn2 O1 1.9086(15) . ?
Mn2 O6 1.9358(16) . ?
Mn2 O8 1.9401(16) . ?
Mn2 O3 2.1949(16) . ?
Mn2 O4 2.3362(16) 2_655 ?
Mn2 Mn2 2.8380(9) 2_655 ?
P1 O3 1.5167(16) . ?
P1 O4 1.5385(16) . ?
P1 O2 1.5583(16) . ?
P1 C11 1.822(2) . ?
N1 C1 1.326(3) . ?
N1 C5 1.361(3) . ?
N2 C10 1.333(3) . ?
N2 C6 1.353(3) . ?
O1 Mn2 1.9055(14) 2_655 ?
O2 Mn1 1.8659(15) 2_655 ?
O4 Mn2 2.3362(16) 2_655 ?
O5 C17 1.239(3) . ?
O6 C17 1.275(3) . ?
O7 C15 1.241(3) . ?
O7 Mn1 2.2086(17) 2_655 ?
O8 C15 1.271(3) . ?
O9 C20 1.308(3) . ?
O9 H9B 0.8200 . ?
O10 C20 1.211(3) . ?
O12 H12E 0.92(6) . ?
O12 H12D 0.91(8) . ?
O13 H13D 0.88(7) . ?
O13 H13E 1.0(2) . ?
C1 C2 1.388(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.366(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4B 0.9300 . ?
C5 C6 1.466(4) . ?
C6 C7 1.390(3) . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C14 1.533(4) . ?
C11 C12 1.537(4) . ?
C11 C13 1.541(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.503(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.496(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.487(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
