#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311563.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_4311563
loop_
_publ_author_name
'Jian-Zhong Wu'
'Eric Sellitto'
'Glenn P. A. Yap'
'John Sheats'
'G. Charles Dismukes'
_publ_section_title
;
 Trapping an Elusive Intermediate in Manganese-Oxo Cubane Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5795
_journal_page_last               5797
_journal_paper_doi               10.1021/ic048988b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C98 H100 Mn4 O28 P6'
_chemical_formula_weight         2131.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.132(4)
_cell_length_b                   19.261(3)
_cell_length_c                   18.641(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.41
_cell_volume                     9488(3)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42988
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10857
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0455
_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)+(0.0721P)²+22.8647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                10318
_reflns_number_total             10857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048988bsi20040727_094307.cif
_cod_data_source_block           chad002
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9488(2)
_cod_database_code               4311563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mn1 Mn 0.037027(12) 0.240594(16) 0.324774(17) 0.01555(9) Uani 1 1 d . . .
Mn2 Mn 0.038770(11) 0.343912(16) 0.208898(17) 0.01536(9) Uani 1 1 d . . .
O1 O -0.03460(5) 0.24464(7) 0.27815(8) 0.0151(3) Uani 1 1 d . . .
O2 O -0.03184(5) 0.33522(7) 0.17597(8) 0.0180(3) Uani 1 1 d . . .
O3 O -0.03920(5) 0.13954(8) 0.18709(8) 0.0181(3) Uani 1 1 d . . .
O4 O -0.11025(6) 0.24983(8) 0.13718(9) 0.0219(3) Uani 1 1 d . . .
O5 O -0.11156(6) 0.33939(8) 0.24052(9) 0.0191(3) Uani 1 1 d . . .
O6 O 0.03919(6) 0.32928(8) 0.09876(9) 0.0205(3) Uani 1 1 d . . .
O7 O -0.02980(6) 0.23378(7) 0.07680(8) 0.0174(3) Uani 1 1 d . . .
O8 O -0.02994(6) 0.44407(8) 0.29016(9) 0.0202(3) Uani 1 1 d . . .
O9 O -0.10355(7) -0.05824(9) 0.42839(10) 0.0294(4) Uani 1 1 d . . .
O10 O -0.23757(8) 0.06716(11) 0.30013(13) 0.0340(5) Uani 0.856(3) 1 d PD A 1
O10' O -0.2308(5) 0.1063(7) 0.3605(7) 0.0340(5) Uani 0.144(3) 1 d PD A 2
O11 O -0.28660(7) 0.47020(10) -0.05242(11) 0.0338(4) Uani 1 1 d . A .
O12 O 0.09449(6) 0.11680(9) -0.13453(10) 0.0260(3) Uani 1 1 d . . .
O13 O -0.16182(7) 0.47018(11) -0.16163(13) 0.0455(6) Uani 1 1 d . . .
O14 O 0.14860(8) 0.66842(13) 0.47039(13) 0.0475(5) Uani 1 1 d . . .
P1 P 0.0000 0.09807(4) 0.2500 0.01578(15) Uani 1 2 d S . .
P2 P -0.14142(2) 0.28921(3) 0.17768(3) 0.01750(12) Uani 1 1 d D . .
P3 P -0.00287(2) 0.28718(3) 0.04247(3) 0.01598(12) Uani 1 1 d . . .
P4 P 0.0000 0.48527(4) 0.2500 0.01745(15) Uani 1 2 d S . .
C1 C -0.08321(9) 0.05819(11) 0.28919(14) 0.0234(4) Uani 1 1 d . . .
H1A H -0.1021 0.0918 0.2534 0.028 Uiso 1 1 calc R . .
C2 C -0.10584(9) 0.02241(12) 0.33347(14) 0.0266(5) Uani 1 1 d . . .
H2A H -0.1402 0.0311 0.3274 0.032 Uiso 1 1 calc R . .
C3 C -0.07821(8) -0.02635(11) 0.38691(13) 0.0208(4) Uani 1 1 d . . .
C4 C -0.02825(8) -0.04018(11) 0.39488(13) 0.0219(4) Uani 1 1 d . . .
H4A H -0.0095 -0.0739 0.4306 0.026 Uiso 1 1 calc R . .
C5 C -0.00581(8) -0.00419(11) 0.35003(12) 0.0207(4) Uani 1 1 d . . .
H5A H 0.0285 -0.0133 0.3558 0.025 Uiso 1 1 calc R . .
C6 C -0.03288(8) 0.04511(10) 0.29682(12) 0.0173(4) Uani 1 1 d . . .
C7 C -0.07736(10) -0.11366(13) 0.47793(15) 0.0302(5) Uani 1 1 d . . .
H7A H -0.0985 -0.1316 0.5059 0.045 Uiso 1 1 calc R . .
H7B H -0.0455 -0.0961 0.5142 0.045 Uiso 1 1 calc R . .
H7C H -0.0702 -0.1510 0.4474 0.045 Uiso 1 1 calc R . .
C8 C -0.20022(10) 0.17239(15) 0.16900(18) 0.0227(5) Uani 0.856(3) 1 d P A 1
H8A H -0.2044 0.1718 0.1162 0.027 Uiso 0.856(3) 1 calc PR A 1
C9 C -0.22184(10) 0.12052(15) 0.19895(18) 0.0251(6) Uani 0.856(3) 1 d P A 1
H9A H -0.2406 0.0843 0.1672 0.030 Uiso 0.856(3) 1 calc PR A 1
C10 C -0.21576(11) 0.12205(15) 0.2764(2) 0.0254(6) Uani 0.856(3) 1 d PD A 1
C11 C -0.18769(12) 0.17414(16) 0.32356(18) 0.0275(6) Uani 0.856(3) 1 d P A 1
H11A H -0.1835 0.1747 0.3764 0.033 Uiso 0.856(3) 1 calc PR A 1
C12 C -0.16577(12) 0.22567(16) 0.29234(19) 0.0238(6) Uani 0.856(3) 1 d P A 1
H12A H -0.1462 0.2612 0.3244 0.029 Uiso 0.856(3) 1 calc PR A 1
C13 C -0.17223(15) 0.22563(15) 0.21537(18) 0.0182(7) Uani 0.856(3) 1 d PD A 1
C14 C -0.23674(16) 0.0685(2) 0.3766(2) 0.0466(9) Uani 0.856(3) 1 d PD A 1
H14A H -0.2534 0.0267 0.3867 0.070 Uiso 0.856(3) 1 calc PR A 1
H14B H -0.2547 0.1098 0.3845 0.070 Uiso 0.856(3) 1 calc PR A 1
H14C H -0.2016 0.0698 0.4116 0.070 Uiso 0.856(3) 1 calc PR A 1
C8' C -0.2052(7) 0.1777(10) 0.1982(11) 0.0227(5) Uani 0.144(3) 1 d P A 2
H8'A H -0.2134 0.1705 0.1449 0.027 Uiso 0.144(3) 1 calc PR A 2
C9' C -0.2252(7) 0.1335(10) 0.2372(15) 0.0251(6) Uani 0.144(3) 1 d P A 2
H9'A H -0.2457 0.0951 0.2129 0.030 Uiso 0.144(3) 1 calc PR A 2
C10' C -0.2141(6) 0.1472(9) 0.3148(11) 0.0254(6) Uani 0.144(3) 1 d PD A 2
C11' C -0.1826(7) 0.2000(10) 0.3540(11) 0.0275(6) Uani 0.144(3) 1 d P A 2
H11B H -0.1745 0.2060 0.4075 0.033 Uiso 0.144(3) 1 calc PR A 2
C12' C -0.1624(9) 0.2456(11) 0.3099(13) 0.0238(6) Uani 0.144(3) 1 d P A 2
H12B H -0.1419 0.2837 0.3349 0.029 Uiso 0.144(3) 1 calc PR A 2
C13' C -0.1716(11) 0.2359(12) 0.2337(14) 0.0182(7) Uani 0.144(3) 1 d PD A 2
C14' C -0.2674(8) 0.0548(10) 0.3280(12) 0.0466(9) Uani 0.144(3) 1 d PD A 2
H14D H -0.2778 0.0334 0.3679 0.070 Uiso 0.144(3) 1 calc PR A 2
H14E H -0.2530 0.0193 0.3038 0.070 Uiso 0.144(3) 1 calc PR A 2
H14F H -0.2969 0.0759 0.2894 0.070 Uiso 0.144(3) 1 calc PR A 2
C15 C -0.17116(9) 0.39329(14) 0.07189(17) 0.0346(6) Uani 1 1 d . . .
H15A H -0.1359 0.4008 0.0843 0.042 Uiso 1 1 calc R A .
C16 C -0.20511(10) 0.43547(13) 0.01881(16) 0.0333(6) Uani 1 1 d . A .
H16A H -0.1931 0.4714 -0.0055 0.040 Uiso 1 1 calc R . .
C17 C -0.25649(9) 0.42575(12) 0.00080(14) 0.0257(5) Uani 1 1 d . . .
C18 C -0.27401(10) 0.37392(16) 0.03705(18) 0.0418(7) Uani 1 1 d . A .
H18A H -0.3093 0.3675 0.0258 0.050 Uiso 1 1 calc R . .
C19 C -0.23927(10) 0.33148(16) 0.09001(17) 0.0378(6) Uani 1 1 d . . .
H19A H -0.2513 0.2959 0.1147 0.045 Uiso 1 1 calc R A .
C20 C -0.18787(8) 0.33983(11) 0.10754(13) 0.0202(4) Uani 1 1 d . A .
C21 C -0.34040(10) 0.46442(17) -0.07058(18) 0.0437(7) Uani 1 1 d . . .
H21A H -0.3575 0.4997 -0.1086 0.066 Uiso 1 1 calc R A .
H21B H -0.3488 0.4715 -0.0242 0.066 Uiso 1 1 calc R . .
H21C H -0.3516 0.4181 -0.0914 0.066 Uiso 1 1 calc R . .
C22 C 0.05786(9) 0.18353(12) 0.01991(13) 0.0232(4) Uani 1 1 d . . .
H22A H 0.0646 0.1735 0.0724 0.028 Uiso 1 1 calc R . .
C23 C 0.08083(9) 0.14477(12) -0.02112(13) 0.0241(4) Uani 1 1 d . . .
H23A H 0.1033 0.1082 0.0031 0.029 Uiso 1 1 calc R . .
C24 C 0.07117(8) 0.15908(11) -0.09832(13) 0.0206(4) Uani 1 1 d . . .
C25 C 0.03871(9) 0.21273(12) -0.13352(13) 0.0226(4) Uani 1 1 d . . .
H25A H 0.0322 0.2229 -0.1859 0.027 Uiso 1 1 calc R . .
C26 C 0.01564(9) 0.25168(11) -0.09148(13) 0.0223(4) Uani 1 1 d . . .
H26A H -0.0066 0.2884 -0.1157 0.027 Uiso 1 1 calc R . .
C27 C 0.02462(8) 0.23765(11) -0.01497(12) 0.0177(4) Uani 1 1 d . . .
C28 C 0.08280(9) 0.12732(13) -0.21496(14) 0.0287(5) Uani 1 1 d . . .
H28A H 0.1019 0.0941 -0.2343 0.043 Uiso 1 1 calc R . .
H28B H 0.0921 0.1747 -0.2241 0.043 Uiso 1 1 calc R . .
H28C H 0.0465 0.1204 -0.2415 0.043 Uiso 1 1 calc R . .
C29 C -0.10112(9) 0.32584(12) -0.04189(14) 0.0275(5) Uani 1 1 d . . .
H29A H -0.1112 0.2839 -0.0244 0.033 Uiso 1 1 calc R . .
C30 C -0.13715(9) 0.36892(14) -0.09014(16) 0.0334(6) Uani 1 1 d . . .
H30A H -0.1719 0.3564 -0.1059 0.040 Uiso 1 1 calc R . .
C31 C -0.12300(9) 0.43074(13) -0.11603(14) 0.0287(5) Uani 1 1 d . . .
C32 C -0.07218(9) 0.44906(12) -0.09416(14) 0.0256(5) Uani 1 1 d . . .
H32A H -0.0622 0.4906 -0.1124 0.031 Uiso 1 1 calc R . .
C33 C -0.03632(8) 0.40518(12) -0.04498(13) 0.0219(4) Uani 1 1 d . . .
H33A H -0.0016 0.4178 -0.0290 0.026 Uiso 1 1 calc R . .
C34 C -0.04997(8) 0.34349(10) -0.01864(12) 0.0176(4) Uani 1 1 d . . .
C35 C -0.14909(11) 0.52882(17) -0.1991(2) 0.0471(8) Uani 1 1 d . . .
H35A H -0.1801 0.5526 -0.2302 0.071 Uiso 1 1 calc R . .
H35B H -0.1306 0.5129 -0.2321 0.071 Uiso 1 1 calc R . .
H35C H -0.1278 0.5610 -0.1607 0.071 Uiso 1 1 calc R . .
C36 C 0.05899(9) 0.52457(13) 0.39602(14) 0.0268(5) Uani 1 1 d . . .
H36A H 0.0451 0.4856 0.4130 0.032 Uiso 1 1 calc R . .
C37 C 0.09446(10) 0.56600(15) 0.44885(14) 0.0325(5) Uani 1 1 d . . .
H37A H 0.1047 0.5555 0.5018 0.039 Uiso 1 1 calc R . .
C38 C 0.11485(9) 0.62269(15) 0.42403(16) 0.0343(6) Uani 1 1 d . . .
C39 C 0.10074(10) 0.63740(14) 0.34607(16) 0.0345(6) Uani 1 1 d . . .
H39A H 0.1155 0.6756 0.3291 0.041 Uiso 1 1 calc R . .
C40 C 0.06538(9) 0.59642(13) 0.29395(14) 0.0278(5) Uani 1 1 d . . .
H40A H 0.0556 0.6065 0.2410 0.033 Uiso 1 1 calc R . .
C41 C 0.04369(8) 0.53966(11) 0.31873(13) 0.0208(4) Uani 1 1 d . . .
C42 C 0.15804(13) 0.6609(2) 0.5509(2) 0.0572(10) Uani 1 1 d . . .
H42A H 0.1838 0.6945 0.5792 0.086 Uiso 1 1 calc R . .
H42B H 0.1701 0.6137 0.5670 0.086 Uiso 1 1 calc R . .
H42C H 0.1267 0.6693 0.5613 0.086 Uiso 1 1 calc R . .
C43 C 0.21174(11) 0.11332(18) 0.81639(18) 0.0429(7) Uani 1 1 d . . .
H43A H 0.2210 0.0673 0.8340 0.051 Uiso 1 1 calc R . .
C44 C 0.19969(13) 0.1304(2) 0.7392(2) 0.0540(8) Uani 1 1 d . . .
H44A H 0.2015 0.0955 0.7042 0.065 Uiso 1 1 calc R . .
C45 C 0.18484(12) 0.19826(19) 0.71227(19) 0.0469(7) Uani 1 1 d . . .
H45A H 0.1748 0.2085 0.6593 0.056 Uiso 1 1 calc R . .
C46 C 0.18521(13) 0.2487(2) 0.7635(2) 0.0521(8) Uani 1 1 d . . .
H46A H 0.1770 0.2950 0.7461 0.063 Uiso 1 1 calc R . .
C47 C 0.19726(11) 0.23412(16) 0.84000(19) 0.0424(7) Uani 1 1 d . . .
H47A H 0.1971 0.2704 0.8744 0.051 Uiso 1 1 calc R . .
C48 C 0.20975(10) 0.16674(15) 0.86758(18) 0.0372(6) Uani 1 1 d . . .
C49 C 0.22010(12) 0.15115(18) 0.95110(19) 0.0463(7) Uani 1 1 d . . .
H49A H 0.2161 0.1937 0.9773 0.069 Uiso 1 1 calc R . .
H49B H 0.2547 0.1337 0.9743 0.069 Uiso 1 1 calc R . .
H49C H 0.1961 0.1160 0.9558 0.069 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'
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 88.64(6) 2 2 ?
O2 Mn1 O1 83.48(6) 2 . ?
O1 Mn1 O1 82.60(7) 2 . ?
O2 Mn1 O7 92.36(7) 2 2 ?
O1 Mn1 O7 172.19(6) 2 2 ?
O1 Mn1 O7 89.81(6) . 2 ?
O2 Mn1 O4 89.05(7) 2 2 ?
O1 Mn1 O4 91.80(6) 2 2 ?
O1 Mn1 O4 170.74(6) . 2 ?
O7 Mn1 O4 95.96(7) 2 2 ?
O2 Mn1 O3 173.50(7) 2 2 ?
O1 Mn1 O3 85.33(6) 2 2 ?
O1 Mn1 O3 93.34(6) . 2 ?
O7 Mn1 O3 93.30(6) 2 2 ?
O4 Mn1 O3 93.54(6) 2 2 ?
O2 Mn1 Mn2 40.88(5) 2 2 ?
O1 Mn1 Mn2 89.06(4) 2 2 ?
O1 Mn1 Mn2 43.06(4) . 2 ?
O7 Mn1 Mn2 86.63(5) 2 2 ?
O4 Mn1 Mn2 129.90(5) 2 2 ?
O3 Mn1 Mn2 136.38(5) 2 2 ?
O2 Mn1 Mn1 87.87(5) 2 2 ?
O1 Mn1 Mn1 41.46(4) 2 2 ?
O1 Mn1 Mn1 41.33(4) . 2 ?
O7 Mn1 Mn1 130.81(5) 2 2 ?
O4 Mn1 Mn1 133.20(5) 2 2 ?
O3 Mn1 Mn1 86.01(4) 2 2 ?
Mn2 Mn1 Mn1 62.615(11) 2 2 ?
O2 Mn1 Mn2 48.94(5) 2 . ?
O1 Mn1 Mn2 40.17(4) 2 . ?
O1 Mn1 Mn2 85.34(4) . . ?
O7 Mn1 Mn2 141.29(5) 2 . ?
O4 Mn1 Mn2 85.63(5) 2 . ?
O3 Mn1 Mn2 125.29(5) 2 . ?
Mn2 Mn1 Mn2 64.084(14) 2 . ?
Mn1 Mn1 Mn2 58.267(12) 2 . ?
O2 Mn2 O1 81.36(6) . 2 ?
O2 Mn2 O5 168.01(7) . 2 ?
O1 Mn2 O5 89.66(6) 2 2 ?
O2 Mn2 O8 88.13(6) . 2 ?
O1 Mn2 O8 164.73(6) 2 2 ?
O5 Mn2 O8 99.02(6) 2 2 ?
O2 Mn2 O6 91.65(6) . . ?
O1 Mn2 O6 90.60(6) 2 . ?
O5 Mn2 O6 96.41(6) 2 . ?
O8 Mn2 O6 100.81(6) 2 . ?
O2 Mn2 O2 82.86(6) . 2 ?
O1 Mn2 O2 77.08(6) 2 2 ?
O5 Mn2 O2 87.41(6) 2 2 ?
O8 Mn2 O2 90.70(6) 2 2 ?
O6 Mn2 O2 167.11(6) . 2 ?
O2 Mn2 Mn1 39.66(4) . 2 ?
O1 Mn2 Mn1 42.15(4) 2 2 ?
O5 Mn2 Mn1 131.80(5) 2 2 ?
O8 Mn2 Mn1 127.68(5) 2 2 ?
O6 Mn2 Mn1 86.82(4) . 2 ?
O2 Mn2 Mn1 81.51(4) 2 2 ?
O2 Mn2 Mn1 84.13(5) . . ?
O1 Mn2 Mn1 39.23(4) 2 . ?
O5 Mn2 Mn1 83.89(4) 2 . ?
O8 Mn2 Mn1 128.90(5) 2 . ?
O6 Mn2 Mn1 129.77(4) . . ?
O2 Mn2 Mn1 38.24(4) 2 . ?
Mn1 Mn2 Mn1 59.118(14) 2 . ?
O2 Mn2 Mn2 46.21(5) . 2 ?
O1 Mn2 Mn2 81.59(4) 2 2 ?
O5 Mn2 Mn2 124.77(5) 2 2 ?
O8 Mn2 Mn2 83.14(4) 2 2 ?
O6 Mn2 Mn2 137.77(5) . 2 ?
O2 Mn2 Mn2 37.42(4) 2 2 ?
Mn1 Mn2 Mn2 59.928(12) 2 2 ?
Mn1 Mn2 Mn2 55.988(11) . 2 ?
Mn1 O1 Mn1 97.21(6) 2 . ?
Mn1 O1 Mn2 100.60(6) 2 2 ?
Mn1 O1 Mn2 94.79(6) . 2 ?
Mn1 O2 Mn2 99.46(7) 2 . ?
Mn1 O2 Mn2 92.82(6) 2 2 ?
Mn2 O2 Mn2 96.37(6) . 2 ?
P1 O3 Mn1 124.18(9) . 2 ?
P2 O4 Mn1 125.25(9) . 2 ?
P2 O5 Mn2 127.71(9) . 2 ?
P3 O6 Mn2 119.24(9) . . ?
P3 O7 Mn1 125.45(9) . 2 ?
P4 O8 Mn2 127.82(9) . 2 ?
C3 O9 C7 116.48(18) . . ?
C10 O10 C14 117.2(3) . . ?
C10' O10' C14' 119.9(14) . . ?
C17 O11 C21 117.6(2) . . ?
C24 O12 C28 117.19(18) . . ?
C31 O13 C35 117.5(2) . . ?
C38 O14 C42 115.8(3) . . ?
O3 P1 O3 117.09(12) 2 . ?
O3 P1 C6 108.27(9) 2 2 ?
O3 P1 C6 106.29(9) . 2 ?
O3 P1 C6 106.29(9) 2 . ?
O3 P1 C6 108.27(9) . . ?
C6 P1 C6 110.60(13) 2 . ?
O5 P2 O4 115.58(9) . . ?
O5 P2 C13 110.30(12) . . ?
O4 P2 C13 106.94(12) . . ?
O5 P2 C20 106.70(9) . . ?
O4 P2 C20 107.85(10) . . ?
C13 P2 C20 109.35(15) . . ?
O5 P2 C13' 98.9(8) . . ?
O4 P2 C13' 116.7(8) . . ?
C13 P2 C13' 12.0(7) . . ?
C20 P2 C13' 110.5(10) . . ?
O6 P3 O7 116.55(9) . . ?
O6 P3 C34 110.36(9) . . ?
O7 P3 C34 107.88(9) . . ?
O6 P3 C27 107.64(9) . . ?
O7 P3 C27 105.47(9) . . ?
C34 P3 C27 108.61(10) . . ?
O8 P4 O8 117.38(12) 2 . ?
O8 P4 C41 107.33(9) 2 . ?
O8 P4 C41 108.29(9) . . ?
O8 P4 C41 108.29(9) 2 2 ?
O8 P4 C41 107.33(9) . 2 ?
C41 P4 C41 107.91(15) . 2 ?
C2 C1 C6 120.4(2) . . ?
C1 C2 C3 120.2(2) . . ?
O9 C3 C4 124.05(19) . . ?
O9 C3 C2 115.87(19) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 119.4(2) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 C1 118.83(19) . . ?
C5 C6 P1 119.11(16) . . ?
C1 C6 P1 121.49(16) . . ?
C9 C8 C13 120.9(3) . . ?
C8 C9 C10 119.2(3) . . ?
O10 C10 C11 125.0(3) . . ?
O10 C10 C9 114.1(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 119.1(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C8 119.2(3) . . ?
C12 C13 P2 120.1(2) . . ?
C8 C13 P2 120.6(2) . . ?
C9' C8' C13' 123.8(19) . . ?
C8' C9' C10' 116.7(17) . . ?
O10' C10' C11' 113.2(16) . . ?
O10' C10' C9' 122.5(16) . . ?
C11' C10' C9' 124.1(14) . . ?
C10' C11' C12' 116.9(18) . . ?
C13' C12' C11' 122(2) . . ?
C12' C13' C8' 115.9(16) . . ?
C12' C13' P2 123.1(18) . . ?
C8' C13' P2 120.9(16) . . ?
C16 C15 C20 120.9(2) . . ?
C15 C16 C17 120.3(2) . . ?
O11 C17 C16 115.4(2) . . ?
O11 C17 C18 124.8(2) . . ?
C16 C17 C18 119.8(2) . . ?
C17 C18 C19 119.2(2) . . ?
C20 C19 C18 121.6(2) . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 P2 123.65(18) . . ?
C15 C20 P2 118.09(17) . . ?
C23 C22 C27 120.7(2) . . ?
C22 C23 C24 120.1(2) . . ?
O12 C24 C25 124.2(2) . . ?
O12 C24 C23 115.9(2) . . ?
C25 C24 C23 119.9(2) . . ?
C24 C25 C26 119.5(2) . . ?
C27 C26 C25 121.1(2) . . ?
C26 C27 C22 118.6(2) . . ?
C26 C27 P3 123.10(16) . . ?
C22 C27 P3 118.26(16) . . ?
C30 C29 C34 120.4(2) . . ?
C29 C30 C31 120.5(2) . . ?
O13 C31 C32 124.4(2) . . ?
O13 C31 C30 115.4(2) . . ?
C32 C31 C30 120.2(2) . . ?
C31 C32 C33 118.6(2) . . ?
C34 C33 C32 121.8(2) . . ?
C33 C34 C29 118.6(2) . . ?
C33 C34 P3 120.66(16) . . ?
C29 C34 P3 120.69(16) . . ?
C41 C36 C37 120.5(2) . . ?
C38 C37 C36 119.7(2) . . ?
O14 C38 C37 125.1(3) . . ?
O14 C38 C39 114.5(3) . . ?
C37 C38 C39 120.3(2) . . ?
C40 C39 C38 119.8(3) . . ?
C39 C40 C41 120.3(2) . . ?
C36 C41 C40 119.3(2) . . ?
C36 C41 P4 121.09(18) . . ?
C40 C41 P4 119.46(17) . . ?
C44 C43 C48 118.1(3) . . ?
C43 C44 C45 121.4(3) . . ?
C46 C45 C44 118.8(3) . . ?
C45 C46 C47 121.4(3) . . ?
C46 C47 C48 120.8(3) . . ?
C47 C48 C43 119.3(3) . . ?
C47 C48 C49 119.9(3) . . ?
C43 C48 C49 120.7(3) . . ?
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 1.8281(15) 2 ?
Mn1 O1 1.8979(15) 2 ?
Mn1 O1 1.9026(15) . ?
Mn1 O7 1.9184(15) 2 ?
Mn1 O4 1.9431(16) 2 ?
Mn1 O3 1.9623(15) 2 ?
Mn1 Mn2 2.8254(5) 2 ?
Mn1 Mn1 2.8510(7) 2 ?
Mn1 Mn2 2.9497(5) . ?
Mn2 O2 1.8746(15) . ?
Mn2 O1 1.9358(14) 2 ?
Mn2 O5 1.9405(15) 2 ?
Mn2 O8 1.9459(15) 2 ?
Mn2 O6 2.0763(16) . ?
Mn2 O2 2.2268(16) 2 ?
Mn2 Mn1 2.8254(5) 2 ?
Mn2 Mn2 3.0657(7) 2 ?
O1 Mn1 1.8979(15) 2 ?
O1 Mn2 1.9358(14) 2 ?
O2 Mn1 1.8281(15) 2 ?
O2 Mn2 2.2268(16) 2 ?
O3 P1 1.5304(15) . ?
O3 Mn1 1.9623(15) 2 ?
O4 P2 1.5389(16) . ?
O4 Mn1 1.9431(16) 2 ?
O5 P2 1.5286(15) . ?
O5 Mn2 1.9405(15) 2 ?
O6 P3 1.5189(15) . ?
O7 P3 1.5408(15) . ?
O7 Mn1 1.9184(15) 2 ?
O8 P4 1.5271(15) . ?
O8 Mn2 1.9459(15) 2 ?
O9 C3 1.364(3) . ?
O9 C7 1.438(3) . ?
O10 C10 1.370(3) . ?
O10 C14 1.419(4) . ?
O10' C10' 1.356(15) . ?
O10' C14' 1.409(15) . ?
O11 C17 1.363(3) . ?
O11 C21 1.437(3) . ?
O12 C24 1.361(3) . ?
O12 C28 1.435(3) . ?
O13 C31 1.362(3) . ?
O13 C35 1.437(3) . ?
O14 C38 1.364(3) . ?
O14 C42 1.439(4) . ?
P1 O3 1.5304(15) 2 ?
P1 C6 1.792(2) 2 ?
P1 C6 1.792(2) . ?
P2 C13 1.778(3) . ?
P2 C20 1.788(2) . ?
P2 C13' 1.864(16) . ?
P3 C34 1.787(2) . ?
P3 C27 1.795(2) . ?
P4 O8 1.5271(15) 2 ?
P4 C41 1.780(2) . ?
P4 C41 1.780(2) 2 ?
C1 C2 1.386(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.395(3) . ?
C8 C9 1.383(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.397(4) . ?
C12 C13 1.383(4) . ?
C8' C9' 1.36(3) . ?
C8' C13' 1.47(3) . ?
C9' C10' 1.40(3) . ?
C10' C11' 1.38(3) . ?
C11' C12' 1.45(3) . ?
C12' C13' 1.37(3) . ?
C15 C16 1.380(3) . ?
C15 C20 1.392(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.387(4) . ?
C18 C19 1.391(3) . ?
C19 C20 1.378(3) . ?
C22 C23 1.378(3) . ?
C22 C27 1.402(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.387(3) . ?
C29 C30 1.378(3) . ?
C29 C34 1.395(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.389(3) . ?
C36 C41 1.386(3) . ?
C36 C37 1.389(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.376(3) . ?
C40 C41 1.405(3) . ?
C43 C44 1.400(5) . ?
C43 C48 1.417(5) . ?
C44 C45 1.412(5) . ?
C45 C46 1.359(5) . ?
C46 C47 1.378(5) . ?
C47 C48 1.396(4) . ?
C48 C49 1.513(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 Mn2 O2 -85.91(7) 2 . . . ?
O1 Mn1 Mn2 O2 83.53(8) 2 . . . ?
O1 Mn1 Mn2 O2 -0.51(6) . . . . ?
O7 Mn1 Mn2 O2 -84.37(9) 2 . . . ?
O4 Mn1 Mn2 O2 -178.46(7) 2 . . . ?
O3 Mn1 Mn2 O2 90.29(7) 2 . . . ?
Mn2 Mn1 Mn2 O2 -39.66(5) 2 . . . ?
Mn1 Mn1 Mn2 O2 32.83(5) 2 . . . ?
O2 Mn1 Mn2 O1 -169.44(9) 2 . . 2 ?
O1 Mn1 Mn2 O1 -84.04(8) . . . 2 ?
O7 Mn1 Mn2 O1 -167.90(10) 2 . . 2 ?
O4 Mn1 Mn2 O1 98.01(8) 2 . . 2 ?
O3 Mn1 Mn2 O1 6.76(9) 2 . . 2 ?
Mn2 Mn1 Mn2 O1 -123.19(7) 2 . . 2 ?
Mn1 Mn1 Mn2 O1 -50.70(7) 2 . . 2 ?
O2 Mn1 Mn2 O5 93.58(8) 2 . . 2 ?
O1 Mn1 Mn2 O5 -96.98(8) 2 . . 2 ?
O1 Mn1 Mn2 O5 178.98(6) . . . 2 ?
O7 Mn1 Mn2 O5 95.11(9) 2 . . 2 ?
O4 Mn1 Mn2 O5 1.03(7) 2 . . 2 ?
O3 Mn1 Mn2 O5 -90.22(7) 2 . . 2 ?
Mn2 Mn1 Mn2 O5 139.82(5) 2 . . 2 ?
Mn1 Mn1 Mn2 O5 -147.68(5) 2 . . 2 ?
O2 Mn1 Mn2 O8 -3.10(9) 2 . . 2 ?
O1 Mn1 Mn2 O8 166.33(9) 2 . . 2 ?
O1 Mn1 Mn2 O8 82.30(8) . . . 2 ?
O7 Mn1 Mn2 O8 -1.57(10) 2 . . 2 ?
O4 Mn1 Mn2 O8 -95.65(8) 2 . . 2 ?
O3 Mn1 Mn2 O8 173.10(8) 2 . . 2 ?
Mn2 Mn1 Mn2 O8 43.14(6) 2 . . 2 ?
Mn1 Mn1 Mn2 O8 115.64(6) 2 . . 2 ?
O2 Mn1 Mn2 O6 -173.16(8) 2 . . . ?
O1 Mn1 Mn2 O6 -3.72(9) 2 . . . ?
O1 Mn1 Mn2 O6 -87.76(7) . . . . ?
O7 Mn1 Mn2 O6 -171.62(9) 2 . . . ?
O4 Mn1 Mn2 O6 94.29(7) 2 . . . ?
O3 Mn1 Mn2 O6 3.04(8) 2 . . . ?
Mn2 Mn1 Mn2 O6 -126.91(6) 2 . . . ?
Mn1 Mn1 Mn2 O6 -54.42(6) 2 . . . ?
O1 Mn1 Mn2 O2 169.44(9) 2 . . 2 ?
O1 Mn1 Mn2 O2 85.40(7) . . . 2 ?
O7 Mn1 Mn2 O2 1.53(9) 2 . . 2 ?
O4 Mn1 Mn2 O2 -92.55(8) 2 . . 2 ?
O3 Mn1 Mn2 O2 176.20(8) 2 . . 2 ?
Mn2 Mn1 Mn2 O2 46.25(6) 2 . . 2 ?
Mn1 Mn1 Mn2 O2 118.74(6) 2 . . 2 ?
O2 Mn1 Mn2 Mn1 -118.74(6) 2 . . 2 ?
O1 Mn1 Mn2 Mn1 50.70(7) 2 . . 2 ?
O1 Mn1 Mn2 Mn1 -33.34(4) . . . 2 ?
O7 Mn1 Mn2 Mn1 -117.21(8) 2 . . 2 ?
O4 Mn1 Mn2 Mn1 148.71(5) 2 . . 2 ?
O3 Mn1 Mn2 Mn1 57.46(5) 2 . . 2 ?
Mn2 Mn1 Mn2 Mn1 -72.496(17) 2 . . 2 ?
O2 Mn1 Mn2 Mn2 -46.25(6) 2 . . 2 ?
O1 Mn1 Mn2 Mn2 123.19(7) 2 . . 2 ?
O1 Mn1 Mn2 Mn2 39.15(4) . . . 2 ?
O7 Mn1 Mn2 Mn2 -44.71(8) 2 . . 2 ?
O4 Mn1 Mn2 Mn2 -138.80(5) 2 . . 2 ?
O3 Mn1 Mn2 Mn2 129.95(6) 2 . . 2 ?
Mn1 Mn1 Mn2 Mn2 72.496(17) 2 . . 2 ?
O2 Mn1 O1 Mn1 94.21(7) 2 . . 2 ?
O1 Mn1 O1 Mn1 4.74(8) 2 . . 2 ?
O7 Mn1 O1 Mn1 -173.39(6) 2 . . 2 ?
O4 Mn1 O1 Mn1 57.9(4) 2 . . 2 ?
O3 Mn1 O1 Mn1 -80.10(7) 2 . . 2 ?
Mn2 Mn1 O1 Mn1 101.34(7) 2 . . 2 ?
Mn2 Mn1 O1 Mn1 45.06(5) . . . 2 ?
O2 Mn1 O1 Mn2 -7.13(6) 2 . . 2 ?
O1 Mn1 O1 Mn2 -96.60(5) 2 . . 2 ?
O7 Mn1 O1 Mn2 85.27(6) 2 . . 2 ?
O4 Mn1 O1 Mn2 -43.5(4) 2 . . 2 ?
O3 Mn1 O1 Mn2 178.56(6) 2 . . 2 ?
Mn1 Mn1 O1 Mn2 -101.34(7) 2 . . 2 ?
Mn2 Mn1 O1 Mn2 -56.28(5) . . . 2 ?
O1 Mn2 O2 Mn1 -7.35(6) 2 . . 2 ?
O5 Mn2 O2 Mn1 -49.3(3) 2 . . 2 ?
O8 Mn2 O2 Mn1 -176.23(7) 2 . . 2 ?
O6 Mn2 O2 Mn1 83.01(7) . . . 2 ?
O2 Mn2 O2 Mn1 -85.29(6) 2 . . 2 ?
Mn1 Mn2 O2 Mn1 -46.81(6) . . . 2 ?
Mn2 Mn2 O2 Mn1 -93.94(7) 2 . . 2 ?
O1 Mn2 O2 Mn2 86.59(6) 2 . . 2 ?
O5 Mn2 O2 Mn2 44.7(3) 2 . . 2 ?
O8 Mn2 O2 Mn2 -82.29(6) 2 . . 2 ?
O6 Mn2 O2 Mn2 176.95(6) . . . 2 ?
O2 Mn2 O2 Mn2 8.65(7) 2 . . 2 ?
Mn1 Mn2 O2 Mn2 93.94(7) 2 . . 2 ?
Mn1 Mn2 O2 Mn2 47.13(4) . . . 2 ?
O2 Mn2 O6 P3 -27.35(11) . . . . ?
O1 Mn2 O6 P3 54.03(10) 2 . . . ?
O5 Mn2 O6 P3 143.76(10) 2 . . . ?
O8 Mn2 O6 P3 -115.75(10) 2 . . . ?
O2 Mn2 O6 P3 37.1(3) 2 . . . ?
Mn1 Mn2 O6 P3 12.03(9) 2 . . . ?
Mn1 Mn2 O6 P3 56.38(12) . . . . ?
Mn2 Mn2 O6 P3 -24.07(14) 2 . . . ?
Mn1 O3 P1 O3 8.04(6) 2 . . 2 ?
Mn1 O3 P1 C6 -113.05(11) 2 . . 2 ?
Mn1 O3 P1 C6 128.10(11) 2 . . . ?
Mn2 O5 P2 O4 -15.55(15) 2 . . . ?
Mn2 O5 P2 C13 105.87(17) 2 . . . ?
Mn2 O5 P2 C20 -135.45(12) 2 . . . ?
Mn2 O5 P2 C13' 109.8(10) 2 . . . ?
Mn1 O4 P2 O5 16.55(15) 2 . . . ?
Mn1 O4 P2 C13 -106.66(16) 2 . . . ?
Mn1 O4 P2 C20 135.82(12) 2 . . . ?
Mn1 O4 P2 C13' -99.1(10) 2 . . . ?
Mn2 O6 P3 O7 -24.78(13) . . . . ?
Mn2 O6 P3 C34 98.69(11) . . . . ?
Mn2 O6 P3 C27 -142.94(10) . . . . ?
Mn1 O7 P3 O6 27.97(14) 2 . . . ?
Mn1 O7 P3 C34 -96.77(12) 2 . . . ?
Mn1 O7 P3 C27 147.30(11) 2 . . . ?
Mn2 O8 P4 O8 -4.60(7) 2 . . 2 ?
Mn2 O8 P4 C41 -126.22(12) 2 . . . ?
Mn2 O8 P4 C41 117.52(13) 2 . . 2 ?
C6 C1 C2 C3 0.9(4) . . . . ?
C7 O9 C3 C4 -5.8(3) . . . . ?
C7 O9 C3 C2 173.7(2) . . . . ?
C1 C2 C3 O9 179.2(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
O9 C3 C4 C5 -179.5(2) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 P1 171.66(17) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 P1 -171.64(19) . . . . ?
O3 P1 C6 C5 -61.48(18) 2 . . . ?
O3 P1 C6 C5 171.92(16) . . . . ?
C6 P1 C6 C5 55.83(15) 2 . . . ?
O3 P1 C6 C1 109.73(18) 2 . . . ?
O3 P1 C6 C1 -16.9(2) . . . . ?
C6 P1 C6 C1 -133.0(2) 2 . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C14 O10 C10 C11 8.3(4) . . . . ?
C14 O10 C10 C9 -174.6(3) . . . . ?
C8 C9 C10 O10 -178.3(2) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
O10 C10 C11 C12 177.4(3) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
C11 C12 C13 P2 -176.9(3) . . . . ?
C9 C8 C13 C12 0.7(5) . . . . ?
C9 C8 C13 P2 176.2(2) . . . . ?
O5 P2 C13 C12 -1.9(3) . . . . ?
O4 P2 C13 C12 124.5(3) . . . . ?
C20 P2 C13 C12 -119.0(3) . . . . ?
C13' P2 C13 C12 -21(5) . . . . ?
O5 P2 C13 C8 -177.4(3) . . . . ?
O4 P2 C13 C8 -51.0(3) . . . . ?
C20 P2 C13 C8 65.5(3) . . . . ?
C13' P2 C13 C8 163(5) . . . . ?
C13' C8' C9' C10' 3(3) . . . . ?
C14' O10' C10' C11' 173.5(18) . . . . ?
C14' O10' C10' C9' -11(3) . . . . ?
C8' C9' C10' O10' -178.6(17) . . . . ?
C8' C9' C10' C11' -3(3) . . . . ?
O10' C10' C11' C12' 179.2(17) . . . . ?
C9' C10' C11' C12' 4(3) . . . . ?
C10' C11' C12' C13' -3(3) . . . . ?
C11' C12' C13' C8' 2(4) . . . . ?
C11' C12' C13' P2 -174.4(18) . . . . ?
C9' C8' C13' C12' -2(4) . . . . ?
C9' C8' C13' P2 174.6(17) . . . . ?
O5 P2 C13' C12' -3(3) . . . . ?
O4 P2 C13' C12' 122(2) . . . . ?
C13 P2 C13' C12' 159(7) . . . . ?
C20 P2 C13' C12' -114(2) . . . . ?
O5 P2 C13' C8' -179(2) . . . . ?
O4 P2 C13' C8' -55(2) . . . . ?
C13 P2 C13' C8' -18(3) . . . . ?
C20 P2 C13' C8' 69(2) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
C21 O11 C17 C16 -177.1(3) . . . . ?
C21 O11 C17 C18 2.1(4) . . . . ?
C15 C16 C17 O11 -179.9(3) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
O11 C17 C18 C19 179.5(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 1.4(5) . . . . ?
C18 C19 C20 P2 177.5(3) . . . . ?
C16 C15 C20 C19 -1.9(4) . . . . ?
C16 C15 C20 P2 -178.2(2) . . . . ?
O5 P2 C20 C19 -116.2(2) . . . . ?
O4 P2 C20 C19 119.0(2) . . . . ?
C13 P2 C20 C19 3.1(3) . . . . ?
C13' P2 C20 C19 -9.7(8) . . . . ?
O5 P2 C20 C15 59.9(2) . . . . ?
O4 P2 C20 C15 -64.9(2) . . . . ?
C13 P2 C20 C15 179.2(2) . . . . ?
C13' P2 C20 C15 166.5(8) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C28 O12 C24 C25 -2.5(3) . . . . ?
C28 O12 C24 C23 176.1(2) . . . . ?
C22 C23 C24 O12 -178.2(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
O12 C24 C25 C26 178.1(2) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C22 0.5(3) . . . . ?
C25 C26 C27 P3 178.59(17) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
C23 C22 C27 P3 -178.67(18) . . . . ?
O6 P3 C27 C26 -109.38(19) . . . . ?
O7 P3 C27 C26 125.55(19) . . . . ?
C34 P3 C27 C26 10.1(2) . . . . ?
O6 P3 C27 C22 68.73(19) . . . . ?
O7 P3 C27 C22 -56.35(19) . . . . ?
C34 P3 C27 C22 -171.78(17) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C35 O13 C31 C32 10.2(4) . . . . ?
C35 O13 C31 C30 -170.7(3) . . . . ?
C29 C30 C31 O13 -178.2(3) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
O13 C31 C32 C33 177.7(3) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C32 C33 C34 P3 178.35(18) . . . . ?
C30 C29 C34 C33 0.1(4) . . . . ?
C30 C29 C34 P3 -178.8(2) . . . . ?
O6 P3 C34 C33 38.2(2) . . . . ?
O7 P3 C34 C33 166.52(17) . . . . ?
C27 P3 C34 C33 -79.62(19) . . . . ?
O6 P3 C34 C29 -142.93(19) . . . . ?
O7 P3 C34 C29 -14.6(2) . . . . ?
C27 P3 C34 C29 99.3(2) . . . . ?
C41 C36 C37 C38 -0.3(4) . . . . ?
C42 O14 C38 C37 -8.2(4) . . . . ?
C42 O14 C38 C39 171.0(3) . . . . ?
C36 C37 C38 O14 177.7(2) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
O14 C38 C39 C40 -177.5(2) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C37 C36 C41 C40 1.6(3) . . . . ?
C37 C36 C41 P4 177.69(18) . . . . ?
C39 C40 C41 C36 -1.3(4) . . . . ?
C39 C40 C41 P4 -177.4(2) . . . . ?
O8 P4 C41 C36 -105.61(19) 2 . . . ?
O8 P4 C41 C36 22.0(2) . . . . ?
C41 P4 C41 C36 137.9(2) 2 . . . ?
O8 P4 C41 C40 70.5(2) 2 . . . ?
O8 P4 C41 C40 -161.91(18) . . . . ?
C41 P4 C41 C40 -46.04(16) 2 . . . ?
C48 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C46 3.9(5) . . . . ?
C44 C45 C46 C47 -3.3(5) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C46 C47 C48 C43 2.2(4) . . . . ?
C46 C47 C48 C49 -176.7(3) . . . . ?
C44 C43 C48 C47 -1.6(4) . . . . ?
C44 C43 C48 C49 177.3(3) . . . . ?
