#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020871.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_7020871
loop_
_publ_author_name
'Liu, Jinying'
'Ma, Chengbing'
'Chen, Hui'
'Hu, Mingqiang'
'Wen, Huimin'
'Cui, Honghua'
'Song, Xiaowei'
'Chen, Changneng'
_publ_section_title
;
 Syntheses, structures and magnetic properties of a family of
 heterometallic [Mn(II)(2)Mn(III)(2)Ln(III)(2)] clusters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2423
_journal_page_last               2430
_journal_paper_doi               10.1039/c2dt32269b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H118 Mn4 N2 O28 Pr2'
_chemical_formula_sum            'C62 H118 Mn4 N2 O28 Pr2'
_chemical_formula_weight         1841.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97

The four tert-butyl groups were each disordered into two positions
with occupancies of 55/45,75/25,69/31,71/29, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5122(10)
_cell_length_b                   11.4644(4)
_cell_length_c                   22.0906(15)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      3.0597
_cell_volume                     4083.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30702
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0444
_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)+(0.0700P)²+7.8924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                8313
_reflns_number_total             9268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32269b.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N 0.1709(2) 0.1770(4) -0.01252(19) 0.0495(9) Uani 1 1 d . . .
Pr1 Pr 0.279036(11) 0.016568(18) 0.055828(10) 0.03031(8) Uani 1 1 d . . .
Mn1 Mn 0.40247(4) 0.03513(5) -0.03291(3) 0.03392(14) Uani 1 1 d . . .
Mn2 Mn 0.48815(4) 0.02300(6) -0.13162(3) 0.04399(17) Uani 1 1 d . . .
O1 O 0.1965(2) -0.0372(3) -0.06053(18) 0.0540(8) Uani 1 1 d . . .
O2 O 0.33172(16) 0.1349(2) -0.00922(14) 0.0402(6) Uani 1 1 d . . .
O3 O 0.1600(2) 0.0351(3) 0.0838(2) 0.0605(9) Uani 1 1 d . . .
O4 O 0.61681(16) 0.0719(2) -0.02759(14) 0.0388(6) Uani 1 1 d . . .
O5 O 0.52425(16) 0.0763(2) 0.05036(14) 0.0370(6) Uani 1 1 d . . .
O6 O 0.43656(17) 0.1436(3) -0.08306(14) 0.0416(6) Uani 1 1 d . . .
O7 O 0.4742(2) -0.1380(4) 0.1867(2) 0.0729(11) Uani 1 1 d . . .
O8 O 0.3452(2) -0.0753(4) 0.15535(19) 0.0707(11) Uani 1 1 d . . .
O9 O 0.4359(3) 0.1160(4) 0.1366(2) 0.0725(11) Uani 1 1 d U . .
O10 O 0.3142(2) 0.1815(4) 0.12424(18) 0.0661(10) Uani 1 1 d . . .
O11 O 0.1052(3) -0.1716(4) 0.0685(3) 0.0878(14) Uani 1 1 d . . .
O12 O 0.2200(2) -0.1698(3) 0.0488(2) 0.0619(9) Uani 1 1 d . . .
O13 O 0.3667(2) -0.0332(4) -0.19191(17) 0.0599(9) Uani 1 1 d . . .
O14 O 0.29869(19) -0.0252(3) -0.12482(16) 0.0483(7) Uani 1 1 d . . .
C1 C 0.1130(3) 0.0001(5) -0.0796(3) 0.0635(15) Uani 1 1 d . . .
H1A H 0.0890 -0.0353 -0.0512 0.076 Uiso 1 1 calc R . .
H1B H 0.0808 -0.0247 -0.1244 0.076 Uiso 1 1 calc R . .
C2 C 0.1096(3) 0.1314(5) -0.0752(3) 0.0643(14) Uani 1 1 d . . .
H2A H 0.1198 0.1659 -0.1114 0.077 Uiso 1 1 calc R . .
H2B H 0.0544 0.1544 -0.0794 0.077 Uiso 1 1 calc R . .
C3 C 0.2816(3) 0.2217(4) -0.0520(3) 0.0538(11) Uani 1 1 d . . .
H3A H 0.2508 0.1881 -0.0950 0.065 Uiso 1 1 calc R . .
H3B H 0.3163 0.2837 -0.0570 0.065 Uiso 1 1 calc R . .
C4 C 0.2222(3) 0.2703(4) -0.0239(3) 0.0584(12) Uani 1 1 d . . .
H4B H 0.2533 0.3095 0.0173 0.070 Uiso 1 1 calc R . .
H4C H 0.1863 0.3274 -0.0541 0.070 Uiso 1 1 calc R . .
C5 C 0.0963(3) 0.1206(5) 0.0567(3) 0.0604(13) Uani 1 1 d . . .
H5A H 0.0776 0.1481 0.0901 0.072 Uiso 1 1 calc R . .
H5B H 0.0494 0.0869 0.0210 0.072 Uiso 1 1 calc R . .
C6 C 0.1315(3) 0.2208(5) 0.0314(3) 0.0597(13) Uani 1 1 d . . .
H6A H 0.0875 0.2750 0.0076 0.072 Uiso 1 1 calc R . .
H6B H 0.1723 0.2621 0.0682 0.072 Uiso 1 1 calc R . .
C7 C 0.6266(3) 0.1939(4) -0.0136(2) 0.0439(9) Uani 1 1 d . . .
H7A H 0.6328 0.2331 -0.0503 0.053 Uiso 1 1 calc R . .
H7B H 0.6776 0.2055 0.0247 0.053 Uiso 1 1 calc R . .
C8 C 0.5436(3) 0.1981(4) 0.0580(2) 0.0433(9) Uani 1 1 d . . .
H8A H 0.5940 0.2091 0.0970 0.052 Uiso 1 1 calc R . .
H8B H 0.4992 0.2390 0.0650 0.052 Uiso 1 1 calc R . .
C9 C 0.4743(3) 0.2536(4) -0.0617(2) 0.0471(10) Uani 1 1 d . . .
H9A H 0.4351 0.3031 -0.0526 0.056 Uiso 1 1 calc R . .
H9B H 0.4849 0.2891 -0.0975 0.056 Uiso 1 1 calc R . .
C10 C 0.5556(2) 0.2524(3) -0.0008(2) 0.0425(9) Uani 1 1 d . . .
C11 C 0.5818(3) 0.3808(4) 0.0174(3) 0.0622(13) Uani 1 1 d . . .
H11A H 0.5899 0.4181 -0.0186 0.093 Uiso 1 1 calc R . .
H11B H 0.6327 0.3830 0.0557 0.093 Uiso 1 1 calc R . .
H11C H 0.5393 0.4209 0.0264 0.093 Uiso 1 1 calc R . .
C12 C 0.4073(3) -0.1292(5) 0.1940(2) 0.0568(12) Uani 1 1 d . A .
C13 C 0.4009(3) -0.1902(5) 0.2537(3) 0.0830(15) Uani 1 1 d DU . .
C14 C 0.4672(7) -0.1316(12) 0.3139(5) 0.110(3) Uani 0.545(8) 1 d PDU A 1
H14A H 0.4661 -0.1654 0.3534 0.166 Uiso 0.545(8) 1 calc PR A 1
H14B H 0.4560 -0.0496 0.3132 0.166 Uiso 0.545(8) 1 calc PR A 1
H14C H 0.5210 -0.1433 0.3129 0.166 Uiso 0.545(8) 1 calc PR A 1
C15 C 0.4227(9) -0.3182(7) 0.2535(7) 0.102(3) Uani 0.545(8) 1 d PDU A 1
H15A H 0.4185 -0.3562 0.2908 0.153 Uiso 0.545(8) 1 calc PR A 1
H15B H 0.4784 -0.3253 0.2557 0.153 Uiso 0.545(8) 1 calc PR A 1
H15C H 0.3851 -0.3541 0.2138 0.153 Uiso 0.545(8) 1 calc PR A 1
C16 C 0.3174(5) -0.1715(12) 0.2573(6) 0.097(3) Uani 0.545(8) 1 d PDU A 1
H16A H 0.3162 -0.2105 0.2954 0.145 Uiso 0.545(8) 1 calc PR A 1
H16B H 0.2746 -0.2026 0.2185 0.145 Uiso 0.545(8) 1 calc PR A 1
H16C H 0.3083 -0.0895 0.2604 0.145 Uiso 0.545(8) 1 calc PR A 1
C14' C 0.3890(10) -0.0999(11) 0.2995(7) 0.106(3) Uani 0.455(8) 1 d PDU A 2
H14D H 0.3848 -0.1383 0.3366 0.158 Uiso 0.455(8) 1 calc PR A 2
H14E H 0.3392 -0.0565 0.2764 0.158 Uiso 0.455(8) 1 calc PR A 2
H14F H 0.4356 -0.0477 0.3143 0.158 Uiso 0.455(8) 1 calc PR A 2
C15' C 0.4749(7) -0.2685(12) 0.2897(7) 0.095(3) Uani 0.455(8) 1 d PDU A 2
H15D H 0.4680 -0.3042 0.3266 0.143 Uiso 0.455(8) 1 calc PR A 2
H15E H 0.5247 -0.2227 0.3049 0.143 Uiso 0.455(8) 1 calc PR A 2
H15F H 0.4785 -0.3280 0.2604 0.143 Uiso 0.455(8) 1 calc PR A 2
C16' C 0.3231(7) -0.2678(13) 0.2276(7) 0.106(3) Uani 0.455(8) 1 d PDU A 2
H16D H 0.3166 -0.3070 0.2637 0.159 Uiso 0.455(8) 1 calc PR A 2
H16E H 0.3289 -0.3245 0.1977 0.159 Uiso 0.455(8) 1 calc PR A 2
H16F H 0.2752 -0.2203 0.2050 0.159 Uiso 0.455(8) 1 calc PR A 2
C17 C 0.3922(3) 0.1851(4) 0.1526(2) 0.0533(11) Uani 1 1 d . B .
C18 C 0.4310(4) 0.2799(6) 0.2028(3) 0.0934(18) Uani 1 1 d DU . .
C19 C 0.4337(8) 0.3875(9) 0.1621(5) 0.110(3) Uani 0.650(8) 1 d PDU B 1
H19A H 0.3781 0.4125 0.1361 0.166 Uiso 0.650(8) 1 calc PR B 1
H19B H 0.4614 0.3678 0.1336 0.166 Uiso 0.650(8) 1 calc PR B 1
H19C H 0.4631 0.4494 0.1911 0.166 Uiso 0.650(8) 1 calc PR B 1
C20 C 0.3818(7) 0.3075(12) 0.2438(6) 0.113(3) Uani 0.650(8) 1 d PDU B 1
H20A H 0.3831 0.2418 0.2712 0.169 Uiso 0.650(8) 1 calc PR B 1
H20B H 0.3254 0.3242 0.2155 0.169 Uiso 0.650(8) 1 calc PR B 1
H20C H 0.4055 0.3742 0.2710 0.169 Uiso 0.650(8) 1 calc PR B 1
C21 C 0.5196(5) 0.2451(11) 0.2452(6) 0.115(3) Uani 0.650(8) 1 d PDU B 1
H21A H 0.5192 0.1754 0.2692 0.173 Uiso 0.650(8) 1 calc PR B 1
H21B H 0.5460 0.3068 0.2755 0.173 Uiso 0.650(8) 1 calc PR B 1
H21C H 0.5496 0.2309 0.2177 0.173 Uiso 0.650(8) 1 calc PR B 1
C19' C 0.5201(6) 0.3155(19) 0.2186(11) 0.111(3) Uani 0.350(8) 1 d PDU B 2
H19D H 0.5567 0.2561 0.2449 0.166 Uiso 0.350(8) 1 calc PR B 2
H19E H 0.5315 0.3877 0.2425 0.166 Uiso 0.350(8) 1 calc PR B 2
H19F H 0.5285 0.3251 0.1785 0.166 Uiso 0.350(8) 1 calc PR B 2
C20' C 0.3744(11) 0.3863(13) 0.1880(11) 0.114(4) Uani 0.350(8) 1 d PDU B 2
H20D H 0.3371 0.3788 0.2101 0.172 Uiso 0.350(8) 1 calc PR B 2
H20E H 0.3431 0.3916 0.1414 0.172 Uiso 0.350(8) 1 calc PR B 2
H20F H 0.4073 0.4554 0.2030 0.172 Uiso 0.350(8) 1 calc PR B 2
C21' C 0.4255(13) 0.2170(18) 0.2623(8) 0.113(3) Uani 0.350(8) 1 d PDU B 2
H21D H 0.3975 0.1438 0.2484 0.170 Uiso 0.350(8) 1 calc PR B 2
H21E H 0.3951 0.2645 0.2810 0.170 Uiso 0.350(8) 1 calc PR B 2
H21F H 0.4804 0.2035 0.2946 0.170 Uiso 0.350(8) 1 calc PR B 2
C22 C 0.1602(3) -0.2219(5) 0.0543(3) 0.0582(12) Uani 1 1 d . C .
C23 C 0.1519(3) -0.3542(5) 0.0406(3) 0.0834(15) Uani 1 1 d DU . .
C24 C 0.0910(6) -0.3638(10) -0.0301(4) 0.103(3) Uani 0.661(9) 1 d PDU C 1
H24A H 0.0354 -0.3609 -0.0317 0.155 Uiso 0.661(9) 1 calc PR C 1
H24B H 0.0994 -0.4364 -0.0483 0.155 Uiso 0.661(9) 1 calc PR C 1
H24C H 0.0995 -0.3003 -0.0550 0.155 Uiso 0.661(9) 1 calc PR C 1
C25 C 0.2339(5) -0.4092(9) 0.0498(6) 0.098(3) Uani 0.661(9) 1 d PDU C 1
H25A H 0.2651 -0.4234 0.0957 0.147 Uiso 0.661(9) 1 calc PR C 1
H25B H 0.2644 -0.3576 0.0333 0.147 Uiso 0.661(9) 1 calc PR C 1
H25C H 0.2243 -0.4817 0.0262 0.147 Uiso 0.661(9) 1 calc PR C 1
C26 C 0.1134(7) -0.4079(10) 0.0858(5) 0.101(3) Uani 0.661(9) 1 d PDU C 1
H26A H 0.1312 -0.3648 0.1262 0.152 Uiso 0.661(9) 1 calc PR C 1
H26B H 0.1309 -0.4876 0.0949 0.152 Uiso 0.661(9) 1 calc PR C 1
H26C H 0.0541 -0.4048 0.0645 0.152 Uiso 0.661(9) 1 calc PR C 1
C24' C 0.1605(13) -0.3683(19) -0.0253(6) 0.100(4) Uani 0.339(9) 1 d PDU C 2
H24D H 0.1556 -0.4492 -0.0373 0.150 Uiso 0.339(9) 1 calc PR C 2
H24E H 0.2137 -0.3396 -0.0215 0.150 Uiso 0.339(9) 1 calc PR C 2
H24F H 0.1175 -0.3247 -0.0585 0.150 Uiso 0.339(9) 1 calc PR C 2
C25' C 0.2271(8) -0.4062(18) 0.0963(8) 0.100(4) Uani 0.339(9) 1 d PDU C 2
H25D H 0.2209 -0.3961 0.1372 0.150 Uiso 0.339(9) 1 calc PR C 2
H25E H 0.2765 -0.3672 0.0982 0.150 Uiso 0.339(9) 1 calc PR C 2
H25F H 0.2310 -0.4878 0.0883 0.150 Uiso 0.339(9) 1 calc PR C 2
C26' C 0.0711(7) -0.4055(19) 0.0388(11) 0.099(4) Uani 0.339(9) 1 d PDU C 2
H26D H 0.0682 -0.3962 0.0811 0.149 Uiso 0.339(9) 1 calc PR C 2
H26E H 0.0687 -0.4870 0.0281 0.149 Uiso 0.339(9) 1 calc PR C 2
H26F H 0.0252 -0.3658 0.0062 0.149 Uiso 0.339(9) 1 calc PR C 2
C27 C 0.3035(3) -0.0504(5) -0.1795(2) 0.0485(10) Uani 1 1 d . D .
C28 C 0.2272(3) -0.1090(5) -0.2329(3) 0.0731(14) Uani 1 1 d DU . .
C29 C 0.1537(4) -0.0269(7) -0.2494(5) 0.079(2) Uani 0.689(7) 1 d PDU D 1
H29A H 0.1058 -0.0616 -0.2826 0.119 Uiso 0.689(7) 1 calc PR D 1
H29B H 0.1661 0.0456 -0.2654 0.119 Uiso 0.689(7) 1 calc PR D 1
H29C H 0.1429 -0.0128 -0.2106 0.119 Uiso 0.689(7) 1 calc PR D 1
C30 C 0.2104(7) -0.2197(7) -0.2007(5) 0.101(3) Uani 0.689(7) 1 d PDU D 1
H30A H 0.1636 -0.2603 -0.2318 0.151 Uiso 0.689(7) 1 calc PR D 1
H30B H 0.1989 -0.1984 -0.1631 0.151 Uiso 0.689(7) 1 calc PR D 1
H30C H 0.2583 -0.2694 -0.1871 0.151 Uiso 0.689(7) 1 calc PR D 1
C31 C 0.2449(6) -0.1403(10) -0.2926(4) 0.099(2) Uani 0.689(7) 1 d PDU D 1
H31A H 0.1969 -0.1767 -0.3249 0.148 Uiso 0.689(7) 1 calc PR D 1
H31B H 0.2910 -0.1933 -0.2801 0.148 Uiso 0.689(7) 1 calc PR D 1
H31C H 0.2582 -0.0709 -0.3108 0.148 Uiso 0.689(7) 1 calc PR D 1
C29' C 0.2154(13) -0.0373(16) -0.2947(7) 0.096(4) Uani 0.311(7) 1 d PDU D 2
H29D H 0.1693 -0.0679 -0.3315 0.144 Uiso 0.311(7) 1 calc PR D 2
H29E H 0.2647 -0.0418 -0.3037 0.144 Uiso 0.311(7) 1 calc PR D 2
H29F H 0.2047 0.0427 -0.2877 0.144 Uiso 0.311(7) 1 calc PR D 2
C30' C 0.1476(8) -0.1055(18) -0.2202(9) 0.084(3) Uani 0.311(7) 1 d PDU D 2
H30D H 0.1040 -0.1441 -0.2555 0.126 Uiso 0.311(7) 1 calc PR D 2
H30E H 0.1321 -0.0258 -0.2177 0.126 Uiso 0.311(7) 1 calc PR D 2
H30F H 0.1565 -0.1443 -0.1795 0.126 Uiso 0.311(7) 1 calc PR D 2
C31' C 0.2502(11) -0.2338(9) -0.2429(10) 0.092(3) Uani 0.311(7) 1 d PDU D 2
H31D H 0.2034 -0.2711 -0.2761 0.138 Uiso 0.311(7) 1 calc PR D 2
H31E H 0.2656 -0.2761 -0.2023 0.138 Uiso 0.311(7) 1 calc PR D 2
H31F H 0.2959 -0.2329 -0.2566 0.138 Uiso 0.311(7) 1 calc PR D 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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
C2 N1 C4 111.4(4) . .
C2 N1 C6 112.3(4) . .
C4 N1 C6 109.6(4) . .
C2 N1 Pr1 112.6(3) . .
C4 N1 Pr1 104.6(2) . .
C6 N1 Pr1 105.9(3) . .
O8 Pr1 O12 72.04(15) . .
O8 Pr1 O10 81.14(15) . .
O12 Pr1 O10 140.55(14) . .
O8 Pr1 O4 84.46(12) . 3_655
O12 Pr1 O4 87.55(11) . 3_655
O10 Pr1 O4 118.57(11) . 3_655
O8 Pr1 O2 131.38(12) . .
O12 Pr1 O2 137.19(12) . .
O10 Pr1 O2 82.25(12) . .
O4 Pr1 O2 64.59(9) 3_655 .
O8 Pr1 O3 87.62(14) . .
O12 Pr1 O3 72.22(12) . .
O10 Pr1 O3 78.40(13) . .
O4 Pr1 O3 159.70(11) 3_655 .
O2 Pr1 O3 132.60(11) . .
O8 Pr1 O1 138.34(15) . .
O12 Pr1 O1 69.09(13) . .
O10 Pr1 O1 140.01(13) . .
O4 Pr1 O1 79.54(10) 3_655 .
O2 Pr1 O1 74.10(11) . .
O3 Pr1 O1 94.33(13) . .
O8 Pr1 N1 147.53(14) . .
O12 Pr1 N1 113.28(13) . .
O10 Pr1 N1 75.95(13) . .
O4 Pr1 N1 126.77(11) 3_655 .
O2 Pr1 N1 67.89(10) . .
O3 Pr1 N1 65.58(13) . .
O1 Pr1 N1 65.47(12) . .
O8 Pr1 O9 65.43(14) . .
O12 Pr1 O9 133.83(13) . .
O10 Pr1 O9 48.09(11) . .
O4 Pr1 O9 71.63(10) 3_655 .
O2 Pr1 O9 69.48(11) . .
O3 Pr1 O9 121.46(12) . .
O1 Pr1 O9 140.55(11) . .
N1 Pr1 O9 112.17(12) . .
O8 Pr1 C17 70.51(16) . .
O12 Pr1 C17 141.85(14) . .
O10 Pr1 C17 23.71(12) . .
O4 Pr1 C17 95.82(11) 3_655 .
O2 Pr1 C17 76.18(12) . .
O3 Pr1 C17 99.10(13) . .
O1 Pr1 C17 148.91(14) . .
N1 Pr1 C17 94.93(14) . .
O9 Pr1 C17 24.47(11) . .
O8 Pr1 Mn1 112.21(10) . .
O12 Pr1 Mn1 112.06(9) . .
O10 Pr1 Mn1 104.57(10) . .
O4 Pr1 Mn1 32.82(7) 3_655 .
O2 Pr1 Mn1 32.16(6) . .
O3 Pr1 Mn1 160.15(10) . .
O1 Pr1 Mn1 70.59(8) . .
N1 Pr1 Mn1 95.77(8) . .
O9 Pr1 Mn1 70.57(7) . .
C17 Pr1 Mn1 88.80(9) . .
O2 Mn1 O6 98.79(13) . .
O2 Mn1 O4 83.32(12) . 3_655
O6 Mn1 O4 171.97(12) . 3_655
O2 Mn1 O5 174.70(12) . 3_655
O6 Mn1 O5 86.17(12) . 3_655
O4 Mn1 O5 91.52(12) 3_655 3_655
O2 Mn1 O14 92.85(12) . .
O6 Mn1 O14 90.12(13) . .
O4 Mn1 O14 97.54(13) 3_655 .
O5 Mn1 O14 88.99(11) 3_655 .
O2 Mn1 O5 99.19(11) . .
O6 Mn1 O5 85.80(11) . .
O4 Mn1 O5 86.21(11) 3_655 .
O5 Mn1 O5 79.22(12) 3_655 .
O14 Mn1 O5 167.74(11) . .
O2 Mn1 Mn2 140.11(9) . .
O6 Mn1 Mn2 43.38(9) . .
O4 Mn1 Mn2 136.06(8) 3_655 .
O5 Mn1 Mn2 45.17(8) 3_655 .
O14 Mn1 Mn2 78.03(9) . .
O5 Mn1 Mn2 91.14(7) . .
O2 Mn1 Pr1 42.30(9) . .
O6 Mn1 Pr1 141.08(9) . .
O4 Mn1 Pr1 41.57(8) 3_655 .
O5 Mn1 Pr1 132.72(8) 3_655 .
O14 Mn1 Pr1 91.68(9) . .
O5 Mn1 Pr1 98.76(7) . .
Mn2 Mn1 Pr1 169.26(3) . .
O7 Mn2 O9 95.69(16) 3_655 3_655
O7 Mn2 O13 107.23(16) 3_655 .
O9 Mn2 O13 103.69(17) 3_655 .
O7 Mn2 O6 100.12(14) 3_655 .
O9 Mn2 O6 155.25(14) 3_655 .
O13 Mn2 O6 89.70(12) . .
O7 Mn2 O5 164.21(15) 3_655 3_655
O9 Mn2 O5 85.20(13) 3_655 3_655
O13 Mn2 O5 87.78(13) . 3_655
O6 Mn2 O5 74.47(10) . 3_655
O7 Mn2 Mn1 137.65(12) 3_655 .
O9 Mn2 Mn1 124.07(11) 3_655 .
O13 Mn2 Mn1 79.22(10) . .
O6 Mn2 Mn1 37.53(8) . .
O5 Mn2 Mn1 38.87(7) 3_655 .
C1 O1 Pr1 110.4(3) . .
C3 O2 Mn1 122.6(3) . .
C3 O2 Pr1 120.8(2) . .
Mn1 O2 Pr1 105.54(12) . .
C5 O3 Pr1 124.4(3) . .
C7 O4 Mn1 120.6(3) . 3_655
C7 O4 Pr1 115.8(2) . 3_655
Mn1 O4 Pr1 105.61(11) 3_655 3_655
C8 O5 Mn1 121.2(2) . 3_655
C8 O5 Mn2 120.1(2) . 3_655
Mn1 O5 Mn2 95.96(11) 3_655 3_655
C8 O5 Mn1 113.9(2) . .
Mn1 O5 Mn1 100.78(12) 3_655 .
Mn2 O5 Mn1 101.16(11) 3_655 .
C9 O6 Mn1 126.7(3) . .
C9 O6 Mn2 120.4(2) . .
Mn1 O6 Mn2 99.10(13) . .
C12 O7 Mn2 123.7(4) . 3_655
C12 O8 Pr1 148.9(4) . .
C17 O9 Mn2 165.2(4) . 3_655
C17 O9 Pr1 83.3(3) . .
Mn2 O9 Pr1 97.96(16) 3_655 .
C17 O10 Pr1 107.9(3) . .
C22 O12 Pr1 142.1(3) . .
C27 O13 Mn2 131.6(3) . .
C27 O14 Mn1 126.7(3) . .
O1 C1 C2 110.1(4) . .
O1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
O1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.2 . .
N1 C2 C1 112.4(4) . .
N1 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
O2 C3 C4 109.3(4) . .
O2 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
O2 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
N1 C4 C3 111.4(4) . .
N1 C4 H4B 109.4 . .
C3 C4 H4B 109.4 . .
N1 C4 H4C 109.4 . .
C3 C4 H4C 109.4 . .
H4B C4 H4C 108.0 . .
O3 C5 C6 108.2(4) . .
O3 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
O3 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N1 C6 C5 110.3(4) . .
N1 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N1 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
O4 C7 C10 115.5(3) . .
O4 C7 H7A 108.4 . .
C10 C7 H7A 108.4 . .
O4 C7 H7B 108.4 . .
C10 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
O5 C8 C10 113.7(3) . .
O5 C8 H8A 108.8 . .
C10 C8 H8A 108.8 . .
O5 C8 H8B 108.8 . .
C10 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O6 C9 C10 116.0(3) . .
O6 C9 H9A 108.3 . .
C10 C9 H9A 108.3 . .
O6 C9 H9B 108.3 . .
C10 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
C9 C10 C7 112.6(4) . .
C9 C10 C8 111.3(3) . .
C7 C10 C8 111.6(3) . .
C9 C10 C11 107.5(4) . .
C7 C10 C11 106.5(3) . .
C8 C10 C11 107.0(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O7 C12 O8 124.2(5) . .
O7 C12 C13 117.5(4) . .
O8 C12 C13 118.4(4) . .
C16 C13 C15 112.8(6) . .
C16 C13 C14' 58.7(7) . .
C15 C13 C14' 139.7(9) . .
C16 C13 C15' 134.4(8) . .
C15 C13 C15' 42.8(7) . .
C14' C13 C15' 111.3(6) . .
C16 C13 C16' 50.8(7) . .
C15 C13 C16' 68.1(7) . .
C14' C13 C16' 108.2(6) . .
C15' C13 C16' 107.7(6) . .
C16 C13 C14 108.1(6) . .
C15 C13 C14 108.6(6) . .
C14' C13 C14 51.6(7) . .
C15' C13 C14 66.6(7) . .
C16' C13 C14 146.7(8) . .
C16 C13 C12 112.2(6) . .
C15 C13 C12 109.6(7) . .
C14' C13 C12 109.7(8) . .
C15' C13 C12 112.8(7) . .
C16' C13 C12 107.0(7) . .
C14 C13 C12 105.1(7) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C14' H14D 109.5 . .
C13 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C13 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C13 C15' H15D 109.5 . .
C13 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C13 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C13 C16' H16D 109.5 . .
C13 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C13 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
O9 C17 O10 120.3(5) . .
O9 C17 C18 121.0(5) . .
O10 C17 C18 118.5(4) . .
O9 C17 Pr1 72.2(3) . .
O10 C17 Pr1 48.4(2) . .
C18 C17 Pr1 166.6(3) . .
C20 C18 C19' 125.7(10) . .
C20 C18 C17 113.1(6) . .
C19' C18 C17 119.3(9) . .
C20 C18 C21' 48.9(8) . .
C19' C18 C21' 109.4(7) . .
C17 C18 C21' 97.5(9) . .
C20 C18 C20' 59.0(8) . .
C19' C18 C20' 111.1(7) . .
C17 C18 C20' 110.4(9) . .
C21' C18 C20' 107.9(7) . .
C20 C18 C21 111.8(6) . .
C19' C18 C21 38.5(8) . .
C17 C18 C21 108.8(6) . .
C21' C18 C21 74.9(8) . .
C20' C18 C21 139.9(10) . .
C20 C18 C19 109.8(6) . .
C19' C18 C19 69.9(8) . .
C17 C18 C19 104.7(6) . .
C21' C18 C19 154.7(10) . .
C20' C18 C19 53.0(8) . .
C21 C18 C19 108.3(6) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C19' H19D 109.5 . .
C18 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C18 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C18 C20' H20D 109.5 . .
C18 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C18 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C18 C21' H21D 109.5 . .
C18 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C18 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
O12 C22 O11 123.7(5) . .
O12 C22 C23 117.9(5) . .
O11 C22 C23 118.4(5) . .
C25 C23 C24 111.1(6) . .
C25 C23 C26 112.5(6) . .
C24 C23 C26 109.3(5) . .
C25 C23 C26' 132.1(10) . .
C24 C23 C26' 70.8(8) . .
C26 C23 C26' 38.7(7) . .
C25 C23 C25' 41.7(8) . .
C24 C23 C25' 147.3(10) . .
C26 C23 C25' 77.3(8) . .
C26' C23 C25' 111.8(7) . .
C25 C23 C22 111.9(6) . .
C24 C23 C22 104.4(6) . .
C26 C23 C22 107.4(6) . .
C26' C23 C22 113.7(9) . .
C25' C23 C22 103.9(9) . .
C25 C23 C24' 69.0(8) . .
C24 C23 C24' 45.7(7) . .
C26 C23 C24' 143.9(9) . .
C26' C23 C24' 111.8(7) . .
C25' C23 C24' 110.6(7) . .
C22 C23 C24' 104.7(9) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24' H24D 109.5 . .
C23 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C23 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C23 C25' H25D 109.5 . .
C23 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C23 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C23 C26' H26D 109.5 . .
C23 C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
C23 C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
O13 C27 O14 124.1(4) . .
O13 C27 C28 118.2(4) . .
O14 C27 C28 117.6(4) . .
C31 C28 C29 112.4(5) . .
C31 C28 C30' 132.8(9) . .
C29 C28 C30' 43.8(8) . .
C31 C28 C31' 59.7(7) . .
C29 C28 C31' 142.4(8) . .
C30' C28 C31' 111.2(7) . .
C31 C28 C29' 49.8(8) . .
C29 C28 C29' 69.4(8) . .
C30' C28 C29' 109.4(7) . .
C31' C28 C29' 109.0(7) . .
C31 C28 C30 110.4(5) . .
C29 C28 C30 109.0(5) . .
C30' C28 C30 65.4(8) . .
C31' C28 C30 53.2(7) . .
C29' C28 C30 150.3(9) . .
C31 C28 C27 111.0(5) . .
C29 C28 C27 108.2(5) . .
C30' C28 C27 115.3(8) . .
C31' C28 C27 108.6(8) . .
C29' C28 C27 102.9(9) . .
C30 C28 C27 105.6(5) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C29' H29D 109.5 . .
C28 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C28 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C28 C30' H30D 109.5 . .
C28 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C28 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C28 C31' H31D 109.5 . .
C28 C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C28 C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.477(6) .
N1 C4 1.479(6) .
N1 C6 1.481(6) .
N1 Pr1 2.649(4) .
Pr1 O8 2.302(4) .
Pr1 O12 2.352(3) .
Pr1 O10 2.348(4) .
Pr1 O4 2.373(3) 3_655
Pr1 O2 2.406(3) .
Pr1 O3 2.404(3) .
Pr1 O1 2.485(3) .
Pr1 O9 2.864(5) .
Pr1 C17 2.987(5) .
Pr1 Mn1 3.4448(6) .
Mn1 O2 1.903(3) .
Mn1 O6 1.909(3) .
Mn1 O4 1.939(3) 3_655
Mn1 O5 1.953(3) 3_655
Mn1 O14 2.242(3) .
Mn1 O5 2.257(3) .
Mn1 Mn2 3.0948(9) .
Mn2 O7 2.068(4) 3_655
Mn2 O9 2.105(4) 3_655
Mn2 O13 2.122(4) .
Mn2 O6 2.153(3) .
Mn2 O5 2.207(3) 3_655
O1 C1 1.421(6) .
O2 C3 1.417(5) .
O3 C5 1.429(6) .
O4 C7 1.428(5) .
O4 Mn1 1.939(3) 3_655
O4 Pr1 2.373(3) 3_655
O5 C8 1.432(5) .
O5 Mn1 1.953(3) 3_655
O5 Mn2 2.207(3) 3_655
O6 C9 1.417(5) .
O7 C12 1.247(6) .
O7 Mn2 2.068(4) 3_655
O8 C12 1.252(6) .
O9 C17 1.246(6) .
O9 Mn2 2.105(4) 3_655
O10 C17 1.262(6) .
O11 C22 1.262(6) .
O12 C22 1.252(6) .
O13 C27 1.255(6) .
O14 C27 1.275(6) .
C1 C2 1.511(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.511(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.509(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C10 1.534(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C10 1.527(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.530(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.547(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.535(7) .
C13 C16 1.512(5) .
C13 C15 1.516(5) .
C13 C14' 1.518(5) .
C13 C15' 1.520(5) .
C13 C16' 1.539(5) .
C13 C14 1.539(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15' H15D 0.9600 .
C15' H15E 0.9600 .
C15' H15F 0.9600 .
C16' H16D 0.9600 .
C16' H16E 0.9600 .
C16' H16F 0.9600 .
C17 C18 1.512(7) .
C18 C20 1.507(5) .
C18 C19' 1.516(5) .
C18 C21' 1.533(5) .
C18 C20' 1.525(5) .
C18 C21 1.520(5) .
C18 C19 1.539(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22 C23 1.542(8) .
C23 C25 1.507(5) .
C23 C24 1.513(5) .
C23 C26 1.534(5) .
C23 C26' 1.519(5) .
C23 C25' 1.528(5) .
C23 C24' 1.529(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25' H25D 0.9600 .
C25' H25E 0.9600 .
C25' H25F 0.9600 .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27 C28 1.549(7) .
C28 C31 1.512(5) .
C28 C29 1.519(4) .
C28 C30' 1.526(5) .
C28 C31' 1.526(5) .
C28 C29' 1.537(5) .
C28 C30 1.539(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
