#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327325.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_4327325
loop_
_publ_author_name
'Nicole E. Chakov'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
 New Polynuclear Manganese Clusters from the Use of the Hydrophobic
 Carboxylate Ligand 2,2-Dimethylbutyrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4555
_journal_page_last               4567
_journal_paper_doi               10.1021/ic050201+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H45 Mn2 N2 O9'
_chemical_formula_weight         663.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9936(10)
_cell_length_b                   18.8216(14)
_cell_length_c                   14.0822(10)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.16
_cell_volume                     3290.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20298
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            DarkRed
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7615
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1014P)²+2.3812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                6340
_reflns_number_total             7615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502012Bsi20050207_102952_4.cif
_cod_data_source_block           chr15
_cod_database_code               4327325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.10845(3) 0.48872(2) 0.51102(3) 0.03067(13) Uani 1 1 d . . .
Mn2 Mn 0.02776(3) 0.63873(2) 0.39533(3) 0.02920(13) Uani 1 1 d . . .
O1 O -0.00832(14) 0.53402(10) 0.42346(13) 0.0315(4) Uani 1 1 d . . .
O2 O 0.18767(18) 0.48495(12) 0.41253(17) 0.0458(5) Uani 1 1 d . . .
O3 O 0.16396(17) 0.59558(11) 0.35296(16) 0.0427(5) Uani 1 1 d . . .
O4 O 0.19463(18) 0.57289(12) 0.59434(17) 0.0485(5) Uani 1 1 d . . .
O5 O 0.13040(16) 0.67773(11) 0.53174(14) 0.0386(4) Uani 1 1 d . . .
O6 O -0.21924(17) 0.57540(12) 0.40793(18) 0.0475(5) Uani 1 1 d . . .
O7 O -0.12209(16) 0.67449(11) 0.42473(15) 0.0389(4) Uani 1 1 d . . .
N1 N 0.0341(2) 0.74664(12) 0.32709(16) 0.0362(5) Uani 1 1 d . . .
N2 N -0.0652(2) 0.63249(13) 0.23056(18) 0.0412(6) Uani 1 1 d . . .
C1 C 0.2022(2) 0.53493(16) 0.3566(2) 0.0408(6) Uani 1 1 d . A .
C2 C 0.2770(4) 0.5165(2) 0.2940(3) 0.0657(11) Uani 1 1 d D . .
C3 C 0.2707(5) 0.4393(3) 0.2663(4) 0.0944(17) Uani 1 1 d D A .
H4A H 0.2014 0.4295 0.2185 0.142 Uiso 1 1 calc R . .
H4B H 0.2790 0.4106 0.3253 0.142 Uiso 1 1 calc R . .
H4C H 0.3277 0.4280 0.2372 0.142 Uiso 1 1 calc R . .
C4 C 0.4018(7) 0.5183(5) 0.3849(7) 0.086(3) Uiso 0.630(11) 1 d PD A 1
H4D H 0.4581 0.5074 0.3548 0.129 Uiso 0.630(11) 1 calc PR A 1
H4E H 0.4026 0.4833 0.4357 0.129 Uiso 0.630(11) 1 calc PR A 1
H4F H 0.4141 0.5652 0.4148 0.129 Uiso 0.630(11) 1 calc PR A 1
C5 C 0.2898(8) 0.5716(5) 0.2279(7) 0.091(3) Uiso 0.630(11) 1 d PD A 1
H5A H 0.3509 0.5619 0.2024 0.110 Uiso 0.630(11) 1 calc PR A 1
H5B H 0.2996 0.6182 0.2605 0.110 Uiso 0.630(11) 1 calc PR A 1
C6 C 0.1817(9) 0.5672(6) 0.1447(8) 0.099(3) Uiso 0.630(11) 1 d P A 1
H6A H 0.1809 0.6022 0.0939 0.148 Uiso 0.630(11) 1 calc PR A 1
H6B H 0.1230 0.5766 0.1724 0.148 Uiso 0.630(11) 1 calc PR A 1
H6C H 0.1734 0.5201 0.1155 0.148 Uiso 0.630(11) 1 calc PR A 1
C4A C 0.3763(9) 0.5520(7) 0.3249(10) 0.073(4) Uiso 0.370(11) 1 d PD A 2
H4AA H 0.3709 0.5967 0.2893 0.109 Uiso 0.370(11) 1 calc PR A 2
H4AB H 0.4314 0.5227 0.3109 0.109 Uiso 0.370(11) 1 calc PR A 2
H4AC H 0.3951 0.5612 0.3957 0.109 Uiso 0.370(11) 1 calc PR A 2
C5A C 0.2268(12) 0.5538(8) 0.1879(10) 0.078(4) Uiso 0.370(11) 1 d PD A 2
H5AA H 0.2214 0.6050 0.1983 0.093 Uiso 0.370(11) 1 calc PR A 2
H5AB H 0.2767 0.5471 0.1483 0.093 Uiso 0.370(11) 1 calc PR A 2
C6A C 0.126(2) 0.5289(16) 0.134(2) 0.163(10) Uiso 0.370(11) 1 d P A 2
H6AA H 0.1000 0.5565 0.0732 0.244 Uiso 0.370(11) 1 calc PR A 2
H6AB H 0.0768 0.5335 0.1731 0.244 Uiso 0.370(11) 1 calc PR A 2
H6AC H 0.1320 0.4793 0.1171 0.244 Uiso 0.370(11) 1 calc PR A 2
C7 C 0.2003(2) 0.63900(16) 0.5885(2) 0.0397(6) Uani 1 1 d . B .
C8 C 0.3032(3) 0.67448(19) 0.6562(3) 0.0536(8) Uani 1 1 d . . .
C9 C 0.2753(8) 0.7444(5) 0.6921(7) 0.076(3) Uiso 0.506(7) 1 d P B 1
H9A H 0.2474 0.7760 0.6360 0.114 Uiso 0.506(7) 1 calc PR B 1
H9B H 0.3392 0.7652 0.7377 0.114 Uiso 0.506(7) 1 calc PR B 1
H9C H 0.2210 0.7375 0.7261 0.114 Uiso 0.506(7) 1 calc PR B 1
C10 C 0.3490(9) 0.6245(6) 0.7497(9) 0.094(3) Uiso 0.506(7) 1 d P B 1
H10A H 0.2953 0.5892 0.7516 0.141 Uiso 0.506(7) 1 calc PR B 1
H10B H 0.3662 0.6528 0.8099 0.141 Uiso 0.506(7) 1 calc PR B 1
H10C H 0.4136 0.6009 0.7448 0.141 Uiso 0.506(7) 1 calc PR B 1
C11 C 0.3866(9) 0.6783(6) 0.5990(8) 0.087(3) Uiso 0.506(7) 1 d P B 1
H11A H 0.4005 0.6299 0.5803 0.104 Uiso 0.506(7) 1 calc PR B 1
H11B H 0.4541 0.6965 0.6441 0.104 Uiso 0.506(7) 1 calc PR B 1
C9A C 0.2791(8) 0.7021(6) 0.7440(8) 0.081(3) Uiso 0.494(7) 1 d P B 2
H9AA H 0.2398 0.7464 0.7275 0.122 Uiso 0.494(7) 1 calc PR B 2
H9AB H 0.3459 0.7103 0.7963 0.122 Uiso 0.494(7) 1 calc PR B 2
H9AC H 0.2357 0.6679 0.7666 0.122 Uiso 0.494(7) 1 calc PR B 2
C10A C 0.3955(9) 0.6233(6) 0.6794(9) 0.092(3) Uiso 0.494(7) 1 d P B 2
H10D H 0.4294 0.6245 0.6266 0.138 Uiso 0.494(7) 1 calc PR B 2
H10E H 0.3691 0.5757 0.6848 0.138 Uiso 0.494(7) 1 calc PR B 2
H10F H 0.4476 0.6365 0.7417 0.138 Uiso 0.494(7) 1 calc PR B 2
C11A C 0.3358(8) 0.7405(5) 0.6002(7) 0.072(2) Uiso 0.494(7) 1 d P B 2
H11C H 0.2780 0.7758 0.5880 0.087 Uiso 0.494(7) 1 calc PR B 2
H11D H 0.4007 0.7623 0.6447 0.087 Uiso 0.494(7) 1 calc PR B 2
C12 C 0.3565(5) 0.7245(5) 0.5047(5) 0.126(3) Uani 1 1 d . . .
C13 C -0.2087(2) 0.64119(15) 0.3942(2) 0.0362(6) Uani 1 1 d . . .
C14 C -0.3124(2) 0.68007(18) 0.3375(3) 0.0477(7) Uani 1 1 d . . .
C15 C -0.2872(4) 0.7536(2) 0.3070(4) 0.0766(13) Uani 1 1 d . . .
H15A H -0.2514 0.7810 0.3658 0.115 Uiso 1 1 calc R . .
H15B H -0.3536 0.7772 0.2708 0.115 Uiso 1 1 calc R . .
H15C H -0.2404 0.7498 0.2648 0.115 Uiso 1 1 calc R . .
C16 C -0.3703(4) 0.6366(3) 0.2445(4) 0.0926(18) Uani 1 1 d . . .
H16A H -0.4360 0.6609 0.2081 0.139 Uiso 1 1 calc R . .
H16B H -0.3880 0.5899 0.2644 0.139 Uiso 1 1 calc R . .
H16C H -0.3236 0.6317 0.2025 0.139 Uiso 1 1 calc R . .
C17 C -0.3864(3) 0.6804(3) 0.4042(4) 0.0818(14) Uani 1 1 d . . .
H17A H -0.4529 0.7057 0.3695 0.098 Uiso 1 1 calc R . .
H17B H -0.4060 0.6312 0.4139 0.098 Uiso 1 1 calc R . .
C18 C -0.3394(4) 0.7142(4) 0.5052(4) 0.106(2) Uani 1 1 d . . .
H18A H -0.3917 0.7120 0.5421 0.159 Uiso 1 1 calc R . .
H18B H -0.3217 0.7634 0.4970 0.159 Uiso 1 1 calc R . .
H18C H -0.2748 0.6888 0.5414 0.159 Uiso 1 1 calc R . .
C19 C 0.0709(3) 0.80461(17) 0.3804(2) 0.0498(8) Uani 1 1 d . . .
H19A H 0.1031 0.7997 0.4492 0.060 Uiso 1 1 calc R . .
C20 C 0.0639(4) 0.87164(19) 0.3391(3) 0.0645(10) Uani 1 1 d . . .
H20A H 0.0900 0.9115 0.3793 0.077 Uiso 1 1 calc R . .
C21 C 0.0179(3) 0.87920(19) 0.2381(3) 0.0588(9) Uani 1 1 d . . .
H21A H 0.0123 0.9242 0.2081 0.071 Uiso 1 1 calc R . .
C22 C -0.0199(3) 0.81925(17) 0.1818(2) 0.0461(7) Uani 1 1 d . . .
H22A H -0.0511 0.8229 0.1127 0.055 Uiso 1 1 calc R . .
C23 C -0.0113(2) 0.75379(15) 0.22827(19) 0.0357(6) Uani 1 1 d . . .
C24 C -0.0542(3) 0.68819(16) 0.1742(2) 0.0412(6) Uani 1 1 d . . .
C25 C -0.0847(4) 0.6833(2) 0.0712(2) 0.0707(12) Uani 1 1 d . . .
H25A H -0.0760 0.7222 0.0324 0.085 Uiso 1 1 calc R . .
C26 C -0.1274(5) 0.6211(2) 0.0271(3) 0.100(2) Uani 1 1 d . . .
H26A H -0.1463 0.6164 -0.0424 0.120 Uiso 1 1 calc R . .
C27 C -0.1429(5) 0.5653(2) 0.0847(3) 0.0924(18) Uani 1 1 d . . .
H27A H -0.1754 0.5230 0.0550 0.111 Uiso 1 1 calc R . .
C28 C -0.1100(4) 0.57249(18) 0.1862(3) 0.0617(10) Uani 1 1 d . . .
H28A H -0.1192 0.5342 0.2257 0.074 Uiso 1 1 calc R . .
O1S O 0.5528(11) 0.5484(11) 0.9597(9) 0.349(8) Uani 1 1 d . . .
O2S O 0.4138(12) 0.5539(8) 1.0048(9) 0.306(6) 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O1 Mn1 O1 83.13(8) 3_566 .
O1 Mn1 O2 159.64(9) 3_566 .
O1 Mn1 O2 92.51(9) . .
O1 Mn1 O6 94.04(9) 3_566 3_566
O1 Mn1 O6 169.43(9) . 3_566
O2 Mn1 O6 86.62(10) . 3_566
O1 Mn1 O4 103.54(9) 3_566 .
O1 Mn1 O4 102.84(8) . .
O2 Mn1 O4 96.82(10) . .
O6 Mn1 O4 87.72(10) 3_566 .
O1 Mn1 Mn1 41.60(5) 3_566 3_566
O1 Mn1 Mn1 41.54(5) . 3_566
O2 Mn1 Mn1 130.95(8) . 3_566
O6 Mn1 Mn1 134.78(7) 3_566 3_566
O4 Mn1 Mn1 107.76(7) . 3_566
O1 Mn2 O5 105.72(8) . .
O1 Mn2 O3 86.93(7) . .
O5 Mn2 O3 91.87(8) . .
O1 Mn2 O7 89.56(7) . .
O5 Mn2 O7 94.47(8) . .
O3 Mn2 O7 173.39(8) . .
O1 Mn2 N1 165.17(8) . .
O5 Mn2 N1 88.97(8) . .
O3 Mn2 N1 94.81(8) . .
O7 Mn2 N1 87.18(8) . .
O1 Mn2 N2 93.62(8) . .
O5 Mn2 N2 160.42(9) . .
O3 Mn2 N2 86.07(9) . .
O7 Mn2 N2 88.57(9) . .
N1 Mn2 N2 71.84(9) . .
Mn1 O1 Mn1 96.87(8) 3_566 .
Mn1 O1 Mn2 122.80(10) 3_566 .
Mn1 O1 Mn2 111.95(9) . .
C1 O2 Mn1 127.98(19) . .
C1 O3 Mn2 132.73(19) . .
C7 O4 Mn1 138.6(2) . .
C7 O5 Mn2 121.37(19) . .
C13 O6 Mn1 126.54(19) . 3_566
C13 O7 Mn2 122.46(18) . .
C19 N1 C23 118.4(2) . .
C19 N1 Mn2 123.34(19) . .
C23 N1 Mn2 117.98(18) . .
C28 N2 C24 119.3(3) . .
C28 N2 Mn2 123.0(2) . .
C24 N2 Mn2 116.26(19) . .
O3 C1 O2 124.9(3) . .
O3 C1 C2 119.9(3) . .
O2 C1 C2 115.1(3) . .
C4A C2 C5 65.5(7) . .
C4A C2 C3 121.0(7) . .
C5 C2 C3 122.5(5) . .
C4A C2 C1 113.3(6) . .
C5 C2 C1 115.2(5) . .
C3 C2 C1 111.9(3) . .
C4A C2 C5A 99.4(8) . .
C5 C2 C5A 34.3(6) . .
C3 C2 C5A 101.8(7) . .
C1 C2 C5A 106.6(6) . .
C4A C2 C4 36.2(6) . .
C5 C2 C4 101.6(6) . .
C3 C2 C4 100.2(5) . .
C1 C2 C4 100.6(4) . .
C5A C2 C4 135.2(7) . .
C2 C5 C6 101.5(8) . .
C6A C5A C2 115.0(16) . .
O4 C7 O5 125.2(3) . .
O4 C7 C8 116.5(3) . .
O5 C7 C8 118.3(3) . .
C9A C8 C9 42.6(5) . .
C9A C8 C10A 113.8(7) . .
C9 C8 C10A 138.8(6) . .
C9A C8 C11 142.4(7) . .
C9 C8 C11 114.7(6) . .
C10A C8 C11 59.9(6) . .
C9A C8 C7 108.3(5) . .
C9 C8 C7 109.7(4) . .
C10A C8 C7 110.3(5) . .
C11 C8 C7 108.3(5) . .
C9A C8 C10 68.2(6) . .
C9 C8 C10 108.1(6) . .
C10A C8 C10 49.9(6) . .
C11 C8 C10 108.3(6) . .
C7 C8 C10 107.5(5) . .
C9A C8 C11A 107.2(6) . .
C9 C8 C11A 66.9(5) . .
C10A C8 C11A 107.2(6) . .
C11 C8 C11A 51.0(5) . .
C7 C8 C11A 109.9(4) . .
C10 C8 C11A 141.6(6) . .
C8 C11 C12 116.2(8) . .
C12 C11A C8 115.9(7) . .
C11A C12 C11 53.0(6) . .
O7 C13 O6 124.4(3) . .
O7 C13 C14 120.3(3) . .
O6 C13 C14 115.3(3) . .
C15 C14 C17 113.5(4) . .
C15 C14 C13 110.7(3) . .
C17 C14 C13 107.3(3) . .
C15 C14 C16 109.7(4) . .
C17 C14 C16 106.6(4) . .
C13 C14 C16 108.9(3) . .
C18 C17 C14 115.3(4) . .
N1 C19 C20 123.0(3) . .
C21 C20 C19 118.9(3) . .
C20 C21 C22 118.7(3) . .
C21 C22 C23 119.3(3) . .
N1 C23 C22 121.8(3) . .
N1 C23 C24 115.7(2) . .
C22 C23 C24 122.5(3) . .
N2 C24 C25 121.1(3) . .
N2 C24 C23 116.0(2) . .
C25 C24 C23 122.9(3) . .
C26 C25 C24 119.0(4) . .
C25 C26 C27 119.8(3) . .
C28 C27 C26 118.9(4) . .
N2 C28 C27 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8537(18) 3_566
Mn1 O1 1.8560(18) .
Mn1 O2 1.957(2) .
Mn1 O6 1.965(2) 3_566
Mn1 O4 2.089(2) .
Mn1 Mn1 2.7755(8) 3_566
Mn2 O1 2.0906(18) .
Mn2 O5 2.1201(19) .
Mn2 O3 2.184(2) .
Mn2 O7 2.212(2) .
Mn2 N1 2.259(2) .
Mn2 N2 2.281(2) .
O1 Mn1 1.8537(18) 3_566
O2 C1 1.277(4) .
O3 C1 1.240(4) .
O4 C7 1.251(4) .
O5 C7 1.251(4) .
O6 C13 1.267(4) .
O6 Mn1 1.965(2) 3_566
O7 C13 1.248(3) .
N1 C19 1.330(4) .
N1 C23 1.348(3) .
N2 C28 1.338(4) .
N2 C24 1.347(4) .
C1 C2 1.531(4) .
C2 C4A 1.403(11) .
C2 C5 1.435(9) .
C2 C3 1.501(6) .
C2 C5A 1.605(13) .
C2 C4 1.745(9) .
C5 C6 1.543(14) .
C5A C6A 1.38(3) .
C7 C8 1.546(4) .
C8 C9A 1.457(11) .
C8 C9 1.493(10) .
C8 C10A 1.497(12) .
C8 C11 1.531(11) .
C8 C10 1.585(12) .
C8 C11A 1.595(10) .
C11 C12 1.538(13) .
C11A C12 1.479(11) .
C13 C14 1.534(4) .
C14 C15 1.514(5) .
C14 C17 1.531(6) .
C14 C16 1.539(6) .
C17 C18 1.512(8) .
C19 C20 1.380(5) .
C20 C21 1.378(5) .
C21 C22 1.383(5) .
C22 C23 1.384(4) .
C23 C24 1.471(4) .
C24 C25 1.390(4) .
C25 C26 1.363(6) .
C26 C27 1.378(7) .
C27 C28 1.372(5) .
