#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029035.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_7029035
loop_
_publ_author_name
'Kornowicz, Arkadiusz'
'Komorski, Szymon'
'Wróbel, Zbigniew'
'Justyniak, Iwona'
'Nedelko, Natalia'
'Slawska-Waniewska, Anna'
'Balawender, Robert'
'Lewiński, Janusz'
_publ_section_title
;
 Efficient synthesis of manganese(ii) carboxylates: from a trinuclear
 cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3048
_journal_page_last               3051
_journal_paper_doi               10.1039/c3dt53211a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C280 H200 Mn19 O80'
_chemical_formula_weight         5888.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   38.8251(2)
_cell_length_b                   17.6702(2)
_cell_length_c                   19.4001(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     13309.4(4)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29808
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            'claret '
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5990
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         29808
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      2.263
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+71.8346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                27733
_reflns_number_total             29808
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53211a.txt
_cod_data_source_block           comp
_cod_original_cell_volume        13309.1(4)
_cod_database_code               7029035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
C1 C 0.3814(4) 0.2361(9) 0.9049(8) 0.037(3) Uani 1 1 d .
C2 C 0.3478(4) 0.2715(9) 0.9214(7) 0.034(3) Uani 1 1 d .
C3 C 0.3463(4) 0.3402(10) 0.9564(8) 0.042(4) Uani 1 1 d .
H3 H 0.3669 0.3656 0.9689 0.051 Uiso 1 1 calc R
C4 C 0.3146(5) 0.3719(11) 0.9730(8) 0.047(4) Uani 1 1 d .
H4 H 0.3134 0.4182 0.9978 0.056 Uiso 1 1 calc R
C5 C 0.2843(5) 0.3349(10) 0.9531(8) 0.043(4) Uani 1 1 d .
H5 H 0.2626 0.3565 0.9641 0.052 Uiso 1 1 calc R
C6 C 0.2858(4) 0.2665(10) 0.9169(9) 0.043(4) Uani 1 1 d .
H6 H 0.2652 0.2415 0.9038 0.052 Uiso 1 1 calc R
C7 C 0.3172(4) 0.2357(8) 0.9005(7) 0.033(3) Uani 1 1 d .
H7 H 0.3182 0.1899 0.8749 0.040 Uiso 1 1 calc R
C8 C 0.3224(5) 0.2976(8) 0.7074(7) 0.038(4) Uani 1 1 d .
C9 C 0.3089(4) 0.3737(8) 0.7291(8) 0.035(3) Uani 1 1 d .
C10 C 0.3215(5) 0.4062(9) 0.7890(8) 0.046(4) Uani 1 1 d .
H10 H 0.3388 0.3811 0.8150 0.056 Uiso 1 1 calc R
C11 C 0.3088(5) 0.4752(10) 0.8106(9) 0.052(5) Uani 1 1 d .
H11 H 0.3174 0.4973 0.8518 0.063 Uiso 1 1 calc R
C12 C 0.2842(5) 0.5120(10) 0.7738(9) 0.055(5) Uani 1 1 d .
H12 H 0.2757 0.5594 0.7891 0.066 Uiso 1 1 calc R
C13 C 0.2717(5) 0.4796(10) 0.7135(10) 0.052(5) Uani 1 1 d .
H13 H 0.2546 0.5053 0.6872 0.063 Uiso 1 1 calc R
C14 C 0.2839(4) 0.4097(9) 0.6916(9) 0.041(4) Uani 1 1 d .
H14 H 0.2750 0.3871 0.6509 0.049 Uiso 1 1 calc R
C15 C 0.4319(3) 0.0424(9) 0.7796(7) 0.030(3) Uani 1 1 d .
C16 C 0.4383(3) -0.0351(8) 0.7513(8) 0.031(3) Uani 1 1 d .
C17 C 0.4155(5) -0.0643(10) 0.7028(10) 0.051(5) Uani 1 1 d .
H17 H 0.3963 -0.0354 0.6877 0.062 Uiso 1 1 calc R
C18 C 0.4213(6) -0.1371(11) 0.6764(13) 0.075(7) Uani 1 1 d .
H18 H 0.4056 -0.1585 0.6442 0.090 Uiso 1 1 calc R
C19 C 0.4497(6) -0.1774(11) 0.6973(14) 0.077(8) Uani 1 1 d .
H19 H 0.4537 -0.2266 0.6790 0.093 Uiso 1 1 calc R
C20 C 0.4722(5) -0.1482(11) 0.7435(13) 0.067(6) Uani 1 1 d .
H20 H 0.4918 -0.1767 0.7573 0.081 Uiso 1 1 calc R
C21 C 0.4666(4) -0.0766(10) 0.7708(9) 0.046(4) Uani 1 1 d .
H21 H 0.4825 -0.0562 0.8032 0.055 Uiso 1 1 calc R
C22 C 0.3929(3) 0.2203(8) 0.5878(7) 0.027(3) Uani 1 1 d .
C23 C 0.4305(4) 0.2048(11) 0.5742(8) 0.045(4) Uani 1 1 d .
C24 C 0.4483(5) 0.2539(17) 0.5325(10) 0.078(8) Uani 1 1 d .
H24 H 0.4370 0.2959 0.5118 0.094 Uiso 1 1 calc R
C25 C 0.4829(6) 0.241(3) 0.5213(15) 0.149(19) Uani 1 1 d .
H25 H 0.4956 0.2754 0.4934 0.179 Uiso 1 1 calc R
C26 C 0.4991(8) 0.181(3) 0.5492(17) 0.18(2) Uani 1 1 d .
H26 H 0.5232 0.1752 0.5431 0.214 Uiso 1 1 calc R
C27 C 0.4801(7) 0.127(2) 0.5878(15) 0.126(15) Uani 1 1 d .
H27 H 0.4909 0.0817 0.6038 0.151 Uiso 1 1 calc R
C28 C 0.4455(5) 0.1406(15) 0.6015(11) 0.072(7) Uani 1 1 d .
H28 H 0.4324 0.1067 0.6290 0.087 Uiso 1 1 calc R
C36 C 0.2808(3) 0.1717(7) 0.5217(7) 0.026(3) Uani 1 1 d .
C37 C 0.2565(4) 0.1812(8) 0.4641(7) 0.030(3) Uani 1 1 d .
C38 C 0.2219(4) 0.1612(9) 0.4710(9) 0.042(4) Uani 1 1 d .
H38 H 0.2135 0.1431 0.5139 0.050 Uiso 1 1 calc R
C39 C 0.2002(4) 0.1676(11) 0.4158(10) 0.050(4) Uani 1 1 d .
H39 H 0.1766 0.1545 0.4209 0.060 Uiso 1 1 calc R
C40 C 0.2119(5) 0.1924(10) 0.3544(9) 0.047(4) Uani 1 1 d .
H40 H 0.1965 0.1960 0.3164 0.057 Uiso 1 1 calc R
C41 C 0.2462(5) 0.2127(10) 0.3462(8) 0.045(4) Uani 1 1 d .
H41 H 0.2544 0.2296 0.3027 0.054 Uiso 1 1 calc R
C42 C 0.2681(4) 0.2082(8) 0.4015(7) 0.033(3) Uani 1 1 d .
H42 H 0.2914 0.2238 0.3966 0.039 Uiso 1 1 calc R
C43 C 0.3615(3) 0.3375(7) 0.3874(6) 0.023(3) Uani 1 1 d .
C44 C 0.3842(3) 0.2708(8) 0.3789(7) 0.028(3) Uani 1 1 d .
C45 C 0.3751(4) 0.2007(8) 0.4066(7) 0.029(3) Uani 1 1 d .
H45 H 0.3549 0.1961 0.4338 0.035 Uiso 1 1 calc R
C46 C 0.3956(4) 0.1375(8) 0.3945(9) 0.040(4) Uani 1 1 d .
H46 H 0.3890 0.0896 0.4122 0.048 Uiso 1 1 calc R
C47 C 0.4259(4) 0.1446(10) 0.3564(11) 0.053(5) Uani 1 1 d .
H47 H 0.4402 0.1018 0.3483 0.064 Uiso 1 1 calc R
C48 C 0.4349(5) 0.2148(11) 0.3309(11) 0.054(5) Uani 1 1 d .
H48 H 0.4558 0.2201 0.3061 0.065 Uiso 1 1 calc R
C49 C 0.4141(4) 0.2776(9) 0.3404(8) 0.036(3) Uani 1 1 d .
H49 H 0.4203 0.3249 0.3208 0.043 Uiso 1 1 calc R
C50 C 0.2598(3) 0.4139(8) 0.5121(7) 0.027(3) Uani 1 1 d .
C51 C 0.2278(3) 0.4238(8) 0.5527(7) 0.028(3) Uani 1 1 d .
C52 C 0.2125(4) 0.3621(9) 0.5861(8) 0.037(3) Uani 1 1 d .
H52 H 0.2226 0.3133 0.5821 0.044 Uiso 1 1 calc R
C53 C 0.1829(4) 0.3708(11) 0.6246(10) 0.054(5) Uani 1 1 d .
H53 H 0.1720 0.3280 0.6446 0.065 Uiso 1 1 calc R
C54 C 0.1695(4) 0.4426(11) 0.6338(9) 0.051(4) Uani 1 1 d .
H54 H 0.1492 0.4491 0.6604 0.061 Uiso 1 1 calc R
C55 C 0.1852(4) 0.5048(10) 0.6047(8) 0.043(4) Uani 1 1 d .
H55 H 0.1763 0.5540 0.6129 0.052 Uiso 1 1 calc R
C56 C 0.2141(4) 0.4956(9) 0.5636(7) 0.032(3) Uani 1 1 d .
H56 H 0.2246 0.5385 0.5428 0.038 Uiso 1 1 calc R
C57 C 0.3524(3) 0.4847(8) 0.5455(7) 0.029(3) Uani 1 1 d .
C58 C 0.3688(4) 0.5415(9) 0.5921(8) 0.039(4) Uani 1 1 d .
C59 C 0.3881(5) 0.6016(10) 0.5666(10) 0.050(4) Uani 1 1 d .
H59 H 0.3923 0.6055 0.5184 0.061 Uiso 1 1 calc R
C60 C 0.4012(6) 0.6551(12) 0.6105(11) 0.071(7) Uani 1 1 d .
H60 H 0.4153 0.6945 0.5928 0.085 Uiso 1 1 calc R
C61 C 0.3941(8) 0.6525(17) 0.6805(13) 0.102(11) Uani 1 1 d .
H61 H 0.4020 0.6911 0.7106 0.123 Uiso 1 1 calc R
C62 C 0.3751(9) 0.5921(19) 0.7050(13) 0.125(14) Uani 1 1 d .
H62 H 0.3709 0.5882 0.7531 0.150 Uiso 1 1 calc R
C63 C 0.3621(6) 0.5368(11) 0.6611(9) 0.060(6) Uani 1 1 d .
H63 H 0.3488 0.4962 0.6790 0.072 Uiso 1 1 calc R
C64 C 0.1677(4) 0.4861(8) 0.4278(7) 0.030(3) Uani 1 1 d .
C65 C 0.1436(4) 0.4291(8) 0.4567(8) 0.034(3) Uani 1 1 d .
C66 C 0.1528(4) 0.3524(9) 0.4613(10) 0.048(4) Uani 1 1 d .
H66 H 0.1742 0.3357 0.4435 0.057 Uiso 1 1 calc R
C67 C 0.1305(5) 0.3014(12) 0.4917(14) 0.076(8) Uani 1 1 d .
H67 H 0.1371 0.2499 0.4967 0.091 Uiso 1 1 calc R
C68 C 0.0988(6) 0.3253(17) 0.5149(16) 0.098(10) Uani 1 1 d .
H68 H 0.0830 0.2893 0.5329 0.118 Uiso 1 1 calc R
C69 C 0.0897(6) 0.4001(15) 0.5123(15) 0.086(8) Uani 1 1 d .
H69 H 0.0682 0.4163 0.5308 0.103 Uiso 1 1 calc R
C70 C 0.1120(4) 0.4522(11) 0.4825(10) 0.049(4) Uani 1 1 d .
H70 H 0.1055 0.5039 0.4798 0.059 Uiso 1 1 calc R
C71 C 0.3127(3) 0.5810(7) 0.3227(6) 0.023(2) Uani 1 1 d .
C72 C 0.3116(4) 0.6491(8) 0.2764(7) 0.032(3) Uani 1 1 d .
C73 C 0.2835(4) 0.6984(9) 0.2797(10) 0.043(4) Uani 1 1 d .
H73 H 0.2656 0.6890 0.3118 0.052 Uiso 1 1 calc R
C74 C 0.2816(5) 0.7597(10) 0.2374(12) 0.058(5) Uani 1 1 d .
H74 H 0.2625 0.7931 0.2399 0.070 Uiso 1 1 calc R
C75 C 0.3074(7) 0.7724(11) 0.1913(10) 0.072(7) Uani 1 1 d .
H75 H 0.3058 0.8142 0.1608 0.086 Uiso 1 1 calc R
C76 C 0.3365(7) 0.7245(11) 0.1883(11) 0.072(7) Uani 1 1 d .
H76 H 0.3550 0.7355 0.1578 0.087 Uiso 1 1 calc R
C77 C 0.3377(5) 0.6617(9) 0.2298(9) 0.051(5) Uani 1 1 d .
H77 H 0.3564 0.6272 0.2264 0.061 Uiso 1 1 calc R
C78 C 0.1951(4) 0.5697(7) 0.2508(7) 0.029(3) Uani 1 1 d .
C79 C 0.1929(4) 0.5411(8) 0.1788(7) 0.030(3) Uani 1 1 d .
C80 C 0.1608(4) 0.5322(7) 0.1471(7) 0.032(3) Uani 1 1 d .
H80 H 0.1404 0.5428 0.1722 0.039 Uiso 1 1 calc R
C81 C 0.1587(5) 0.5081(9) 0.0796(8) 0.042(4) Uani 1 1 d .
H81 H 0.1368 0.5025 0.0582 0.051 Uiso 1 1 calc R
C82 C 0.1886(6) 0.4919(10) 0.0426(9) 0.057(5) Uani 1 1 d .
H82 H 0.1873 0.4752 -0.0039 0.069 Uiso 1 1 calc R
C83 C 0.2205(5) 0.5005(10) 0.0747(8) 0.047(4) Uani 1 1 d .
H83 H 0.2410 0.4895 0.0499 0.056 Uiso 1 1 calc R
C84 C 0.2225(4) 0.5249(9) 0.1421(7) 0.036(3) Uani 1 1 d .
H84 H 0.2444 0.5305 0.1635 0.043 Uiso 1 1 calc R
C85 C 0.2786(3) 0.3945(7) 0.2796(7) 0.025(3) Uani 1 1 d .
C86 C 0.2487(3) 0.3675(7) 0.2362(7) 0.026(3) Uani 1 1 d .
C87 C 0.2151(3) 0.3708(7) 0.2612(8) 0.029(3) Uani 1 1 d .
H87 H 0.2106 0.3911 0.3056 0.035 Uiso 1 1 calc R
C88 C 0.1880(4) 0.3439(8) 0.2206(9) 0.040(4) Uani 1 1 d .
H88 H 0.1652 0.3453 0.2379 0.048 Uiso 1 1 calc R
C89 C 0.1942(4) 0.3156(9) 0.1563(9) 0.043(4) Uani 1 1 d .
H89 H 0.1757 0.2977 0.1289 0.052 Uiso 1 1 calc R
C90 C 0.2280(4) 0.3132(10) 0.1307(9) 0.046(4) Uani 1 1 d .
H90 H 0.2323 0.2944 0.0857 0.055 Uiso 1 1 calc R
C91 C 0.2552(4) 0.3384(8) 0.1717(7) 0.034(3) Uani 1 1 d .
H91 H 0.2782 0.3356 0.1550 0.041 Uiso 1 1 calc R
C92 C 0.3547(4) 0.5131(9) 0.1052(7) 0.037(3) Uani 1 1 d .
C93 C 0.3374(4) 0.5570(8) 0.0500(7) 0.035(3) Uani 1 1 d .
C94 C 0.3044(4) 0.5855(10) 0.0600(9) 0.045(4) Uani 1 1 d .
H94 H 0.2936 0.5788 0.1035 0.054 Uiso 1 1 calc R
C95 C 0.2867(6) 0.6238(11) 0.0078(11) 0.059(5) Uani 1 1 d .
H95 H 0.2637 0.6407 0.0139 0.070 Uiso 1 1 calc R
C96 C 0.3043(6) 0.6359(9) -0.0531(9) 0.051(5) Uani 1 1 d .
H96 H 0.2933 0.6634 -0.0890 0.061 Uiso 1 1 calc R
C97 C 0.3366(6) 0.6101(10) -0.0634(9) 0.052(5) Uani 1 1 d .
H97 H 0.3477 0.6189 -0.1063 0.062 Uiso 1 1 calc R
C98 C 0.3536(5) 0.5708(9) -0.0122(8) 0.038(3) Uani 1 1 d .
H98 H 0.3765 0.5534 -0.0197 0.046 Uiso 1 1 calc R
C99 C 0.4353(3) 0.5109(7) 0.2447(7) 0.028(3) Uani 1 1 d .
C100 C 0.4452(5) 0.5721(13) 0.2924(10) 0.061(6) Uani 1 1 d .
C101 C 0.4789(4) 0.5944(10) 0.3032(9) 0.042(4) Uani 1 1 d .
H101 H 0.4971 0.5689 0.2799 0.051 Uiso 1 1 calc R
C102 C 0.4864(6) 0.6516(17) 0.3460(13) 0.093(10) Uani 1 1 d .
H102 H 0.5098 0.6623 0.3566 0.111 Uiso 1 1 calc R
C103 C 0.4597(6) 0.697(2) 0.376(2) 0.146(18) Uani 1 1 d .
H103 H 0.4648 0.7411 0.4019 0.175 Uiso 1 1 calc R
C104 C 0.4260(7) 0.673(2) 0.3660(17) 0.126(14) Uani 1 1 d .
H104 H 0.4078 0.6989 0.3886 0.152 Uiso 1 1 calc R
C105 C 0.4180(6) 0.6122(14) 0.3242(13) 0.078(7) Uani 1 1 d .
H105 H 0.3947 0.5977 0.3168 0.093 Uiso 1 1 calc R
C106 C 0.3733(4) 0.3041(10) 0.1456(8) 0.039(4) Uani 1 1 d .
C107 C 0.3484(4) 0.2423(9) 0.1553(7) 0.032(3) Uani 1 1 d .
C108 C 0.3353(4) 0.2043(10) 0.0983(8) 0.046(4) Uani 1 1 d .
H108 H 0.3423 0.2195 0.0534 0.056 Uiso 1 1 calc R
C109 C 0.3125(5) 0.1453(11) 0.1053(9) 0.054(5) Uani 1 1 d .
H109 H 0.3033 0.1212 0.0656 0.064 Uiso 1 1 calc R
C110 C 0.3030(5) 0.1207(11) 0.1717(11) 0.054(5) Uani 1 1 d .
H110 H 0.2876 0.0794 0.1771 0.064 Uiso 1 1 calc R
C111 C 0.3163(4) 0.1575(10) 0.2293(9) 0.047(4) Uani 1 1 d .
H111 H 0.3102 0.1414 0.2744 0.057 Uiso 1 1 calc R
C112 C 0.3387(4) 0.2182(9) 0.2202(7) 0.036(3) Uani 1 1 d .
H112 H 0.3476 0.2436 0.2596 0.043 Uiso 1 1 calc R
C113 C 0.4476(4) 0.4600(10) 0.0041(7) 0.036(4) Uani 1 1 d .
C120 C 0.4884(4) 0.3245(9) 0.1469(8) 0.037(3) Uani 1 1 d .
C121 C 0.5051(5) 0.2538(9) 0.1742(10) 0.047(4) Uani 1 1 d .
C122 C 0.5398(5) 0.2550(11) 0.1923(12) 0.064(6) Uani 1 1 d .
H122 H 0.5529 0.2999 0.1864 0.077 Uiso 1 1 calc R
C123 C 0.5549(7) 0.1913(12) 0.2185(16) 0.093(9) Uani 1 1 d .
H123 H 0.5786 0.1925 0.2309 0.111 Uiso 1 1 calc R
C124 C 0.5366(8) 0.1266(15) 0.227(2) 0.125(14) Uani 1 1 d .
H124 H 0.5477 0.0824 0.2441 0.150 Uiso 1 1 calc R
C125 C 0.5026(8) 0.1246(11) 0.2119(18) 0.105(11) Uani 1 1 d .
H125 H 0.4896 0.0802 0.2215 0.126 Uiso 1 1 calc R
C126 C 0.4860(5) 0.1889(9) 0.1814(10) 0.054(5) Uani 1 1 d .
H126 H 0.4627 0.1866 0.1667 0.065 Uiso 1 1 calc R
C127 C 0.4203(4) 0.1068(11) 0.0371(12) 0.062(6) Uani 1 1 d .
C128 C 0.4062(4) 0.0481(11) 0.0858(11) 0.052(5) Uani 1 1 d .
C129 C 0.4011(6) -0.0262(13) 0.0667(14) 0.080(8) Uani 1 1 d .
H129 H 0.4076 -0.0416 0.0216 0.096 Uiso 1 1 calc R
C130 C 0.3869(7) -0.0791(12) 0.1108(14) 0.090(10) Uani 1 1 d .
H130 H 0.3829 -0.1295 0.0957 0.108 Uiso 1 1 calc R
C131 C 0.3786(6) -0.0573(11) 0.1775(13) 0.073(7) Uani 1 1 d .
H131 H 0.3689 -0.0932 0.2085 0.088 Uiso 1 1 calc R
C132 C 0.3842(6) 0.0159(11) 0.1990(12) 0.064(5) Uani 1 1 d .
H132 H 0.3784 0.0304 0.2447 0.077 Uiso 1 1 calc R
C133 C 0.3983(5) 0.0686(11) 0.1539(11) 0.058(5) Uani 1 1 d .
H133 H 0.4027 0.1187 0.1693 0.069 Uiso 1 1 calc R
O40 O 0.4893(3) 0.1746(9) -0.0758(6) 0.062(4) Uani 1 1 d .
C135 C 0.5407(5) 0.2289(15) -0.0325(10) 0.066(6) Uani 1 1 d .
C136 C 0.5564(5) 0.2750(16) 0.0157(11) 0.076(8) Uani 1 1 d .
H136 H 0.5425 0.3049 0.0454 0.092 Uiso 1 1 calc R
C137 C 0.5923(5) 0.2785(16) 0.0215(11) 0.071(7) Uani 1 1 d .
H137 H 0.6029 0.3112 0.0541 0.085 Uiso 1 1 calc R
C138 C 0.6116(5) 0.2340(17) -0.0202(13) 0.082(8) Uani 1 1 d .
H138 H 0.6360 0.2359 -0.0167 0.099 Uiso 1 1 calc R
C139 C 0.5967(6) 0.1862(16) -0.0678(14) 0.081(8) Uani 1 1 d .
H139 H 0.6105 0.1555 -0.0970 0.098 Uiso 1 1 calc R
C140 C 0.5612(5) 0.1841(14) -0.0718(11) 0.064(6) Uani 1 1 d .
H140 H 0.5508 0.1500 -0.1033 0.076 Uiso 1 1 calc R
O1 O 0.3831(3) 0.1837(6) 0.8607(5) 0.036(2) Uani 1 1 d .
O2 O 0.3418(4) 0.2641(7) 0.7474(6) 0.076(5) Uani 1 1 d .
O3 O 0.3137(3) 0.2714(5) 0.6484(5) 0.032(2) Uani 1 1 d .
O4 O 0.4088(3) 0.0810(6) 0.7525(5) 0.037(2) Uani 1 1 d .
O5 O 0.4501(3) 0.0641(6) 0.8303(5) 0.038(2) Uani 1 1 d .
O6 O 0.3312(3) 0.1049(6) 0.7248(5) 0.037(2) Uani 1 1 d .
O7 O 0.3781(2) 0.1793(5) 0.6342(5) 0.0282(19) Uani 1 1 d .
O8 O 0.3784(2) 0.2706(5) 0.5537(5) 0.029(2) Uani 1 1 d .
O9 O 0.4125(7) 0.2662(11) 0.7407(9) 0.106(7) Uani 1 1 d .
O10 O 0.4573(5) 0.2466(13) 0.7989(12) 0.112(7) Uani 1 1 d .
O11 O 0.3421(3) 0.0528(5) 0.5717(5) 0.034(2) Uani 1 1 d .
O12 O 0.3103(2) 0.2018(5) 0.5193(5) 0.0239(19) Uani 1 1 d .
O13 O 0.3363(2) 0.3366(5) 0.4294(4) 0.0227(18) Uani 1 1 d .
O14 O 0.3670(2) 0.3969(5) 0.3528(4) 0.026(2) Uani 1 1 d .
O15 O 0.2766(2) 0.3536(5) 0.5200(5) 0.029(2) Uani 1 1 d .
O16 O 0.2692(2) 0.4659(5) 0.4705(4) 0.0248(19) Uani 1 1 d .
O17 O 0.3434(3) 0.4234(6) 0.5705(5) 0.038(2) Uani 1 1 d .
O18 O 0.3493(2) 0.5040(5) 0.4824(5) 0.030(2) Uani 1 1 d .
O19 O 0.1963(2) 0.4627(5) 0.4048(5) 0.0245(18) Uani 1 1 d .
O20 O 0.2270(2) 0.6320(5) 0.4252(4) 0.0251(19) Uani 1 1 d .
O21 O 0.2913(2) 0.5762(5) 0.3717(5) 0.029(2) Uani 1 1 d .
O22 O 0.3359(2) 0.5316(5) 0.3169(5) 0.027(2) Uani 1 1 d .
O23 O 0.2222(3) 0.5599(6) 0.2845(5) 0.031(2) Uani 1 1 d .
O24 O 0.2729(2) 0.4273(5) 0.3356(4) 0.0233(18) Uani 1 1 d .
O25 O 0.3081(2) 0.3810(5) 0.2564(5) 0.030(2) Uani 1 1 d .
O26 O 0.3378(3) 0.4948(6) 0.1583(5) 0.037(2) Uani 1 1 d .
O27 O 0.3859(3) 0.4958(8) 0.0942(6) 0.051(3) Uani 1 1 d .
O28 O 0.4049(3) 0.4906(7) 0.2443(6) 0.046(3) Uani 1 1 d .
O29 O 0.4569(2) 0.4839(6) 0.2032(5) 0.028(2) Uani 1 1 d .
O30 O 0.3808(2) 0.3486(6) 0.1957(5) 0.033(2) Uani 1 1 d .
O31 O 0.3879(3) 0.3128(7) 0.0881(6) 0.045(3) Uani 1 1 d .
O32 O 0.4321(4) 0.3995(10) 0.0086(9) 0.081(5) Uani 1 1 d .
O33 O 0.4598(3) 0.4928(9) 0.0558(6) 0.057(4) Uani 1 1 d .
O34 O 0.4560(3) 0.3225(6) 0.1341(6) 0.039(2) Uani 1 1 d .
O35 O 0.5068(2) 0.3815(6) 0.1406(5) 0.031(2) Uani 1 1 d .
O36 O 0.4270(3) 0.1701(8) 0.0631(7) 0.064(4) Uani 1 1 d .
O37 O 0.4239(3) 0.0879(9) -0.0243(8) 0.071(5) Uani 1 1 d .
O38 O 0.4084(3) 0.2559(8) -0.0654(6) 0.057(4) Uani 1 1 d .
O39 O 0.4853(3) 0.2730(12) -0.0046(7) 0.085(6) Uani 1 1 d .
Mn1 Mn 0.37810(6) 0.17713(12) 0.74846(11) 0.0299(4) Uani 1 1 d .
Mn2 Mn 0.32513(5) 0.15069(11) 0.62323(10) 0.0261(4) Uani 1 1 d .
Mn3 Mn 0.32770(5) 0.31645(11) 0.54091(10) 0.0234(4) Uani 1 1 d .
Mn4 Mn 0.31698(5) 0.45494(11) 0.40753(10) 0.0219(4) Uani 1 1 d .
Mn5 Mn 0.24155(5) 0.52084(11) 0.38186(10) 0.0223(4) Uani 1 1 d .
Mn6 Mn 0.35472(5) 0.44108(11) 0.24914(11) 0.0249(4) Uani 1 1 d .
Mn7 Mn 0.42063(5) 0.41845(14) 0.13476(11) 0.0323(5) Uani 1 1 d .
Mn8 Mn 0.5000 0.5000 0.12859(14) 0.0239(6) Uani 1 2 d S
Mn9 Mn 0.43417(7) 0.28132(18) 0.03165(15) 0.0522(8) Uani 1 1 d .
Mn10 Mn 0.43927(7) 0.1585(3) -0.1111(2) 0.0898(16) Uani 1 1 d .
C134 C 0.5019(5) 0.2267(16) -0.0370(9) 0.070(7) Uani 1 1 d .
C114 C 0.4485(4) 0.4964(10) -0.0626(6) 0.073(4) Uani 1 1 d GU
C115 C 0.4662(5) 0.5643(11) -0.0704(10) 0.092(5) Uani 1 1 d GU
H115 H 0.4767 0.5876 -0.0316 0.110 Uiso 1 1 calc R
C116 C 0.4687(7) 0.5979(13) -0.1350(13) 0.193(5) Uani 1 1 d GU
H116 H 0.4808 0.6442 -0.1403 0.231 Uiso 1 1 calc R
C117 C 0.4534(8) 0.5636(18) -0.1918(9) 0.218(5) Uani 1 1 d GU
H117 H 0.4550 0.5866 -0.2359 0.261 Uiso 1 1 calc R
C118 C 0.4357(8) 0.4958(17) -0.1840(7) 0.209(5) Uani 1 1 d GU
H118 H 0.4252 0.4724 -0.2228 0.250 Uiso 1 1 calc R
C119 C 0.4333(5) 0.4622(11) -0.1194(9) 0.116(5) Uani 1 1 d GU
H119 H 0.4212 0.4158 -0.1141 0.139 Uiso 1 1 calc R
C29 C 0.4399(7) 0.2806(17) 0.7464(15) 0.087(9) Uani 1 1 d .
C31 C 0.4913(7) 0.3453(16) 0.7078(12) 0.138(6) Uani 1 1 d GU
H31 H 0.5048 0.3136 0.7367 0.165 Uiso 1 1 calc R
C30 C 0.4556(7) 0.3384(12) 0.7075(11) 0.124(6) Uani 1 1 d GU
C35 C 0.4359(5) 0.3848(15) 0.6651(14) 0.163(6) Uani 1 1 d GU
H35 H 0.4116 0.3801 0.6649 0.196 Uiso 1 1 calc R
C34 C 0.4519(7) 0.4380(13) 0.6231(14) 0.174(6) Uani 1 1 d GU
H34 H 0.4384 0.4696 0.5941 0.208 Uiso 1 1 calc R
C33 C 0.4875(7) 0.4448(15) 0.6234(16) 0.174(6) Uani 1 1 d GU
H33 H 0.4984 0.4811 0.5946 0.209 Uiso 1 1 calc R
C32 C 0.5073(5) 0.3984(19) 0.6657(17) 0.260(6) Uani 1 1 d GU
H32 H 0.5316 0.4031 0.6659 0.312 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'
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
O38 C1 O1 118.4(15) 1_556 .
O38 C1 C2 121.4(14) 1_556 .
O1 C1 C2 120.1(13) . .
C3 C2 C7 119.7(15) . .
C3 C2 C1 120.8(13) . .
C7 C2 C1 119.5(14) . .
C2 C3 C4 120.2(15) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.5(16) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 120.5(16) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 119.8(15) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 120.4(14) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O2 C8 O3 123.3(14) . .
O2 C8 C9 117.8(14) . .
O3 C8 C9 118.9(13) . .
C14 C9 C10 120.2(14) . .
C14 C9 C8 120.9(14) . .
C10 C9 C8 118.8(14) . .
C11 C10 C9 119.6(16) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 120.9(16) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.6 . .
C11 C12 C13 119.5(16) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.2 . .
C14 C13 C12 120.2(17) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C9 C14 C13 119.5(16) . .
C9 C14 H14 120.2 . .
C13 C14 H14 120.3 . .
O4 C15 O5 124.2(14) . .
O4 C15 C16 117.9(12) . .
O5 C15 C16 117.8(12) . .
C21 C16 C17 119.9(14) . .
C21 C16 C15 121.4(13) . .
C17 C16 C15 118.7(13) . .
C16 C17 C18 119.0(16) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 119.7(17) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.1 . .
C20 C19 C18 121.1(18) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.9(17) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.1 . .
C16 C21 C20 120.4(15) . .
C16 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
O8 C22 O7 124.8(12) . .
O8 C22 C23 118.4(13) . .
O7 C22 C23 116.8(13) . .
C24 C23 C28 122.1(17) . .
C24 C23 C22 118.4(16) . .
C28 C23 C22 119.4(16) . .
C23 C24 C25 119(2) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.6 . .
C26 C25 C24 121(3) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.4 . .
C25 C26 C27 120(3) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.8 . .
C28 C27 C26 119(3) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.8 . .
C23 C28 C27 119(2) . .
C23 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
O12 C36 O20 118.5(12) . 4_546
O12 C36 C37 120.2(12) . .
O20 C36 C37 121.3(12) 4_546 .
C42 C37 C38 119.0(14) . .
C42 C37 C36 120.0(13) . .
C38 C37 C36 121.0(13) . .
C39 C38 C37 119.8(16) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C40 C39 C38 120.7(16) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 120.5(16) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.8 . .
C42 C41 C40 119.4(16) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C37 120.4(15) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
O14 C43 O13 118.5(11) . .
O14 C43 C44 120.2(11) . .
O13 C43 C44 121.3(12) . .
C49 C44 C45 119.7(13) . .
C49 C44 C43 119.3(13) . .
C45 C44 C43 120.9(12) . .
C46 C45 C44 120.2(13) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 120.0(15) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 118.8(15) . .
C48 C47 H47 120.6 . .
C46 C47 H47 120.6 . .
C47 C48 C49 121.8(16) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C48 C49 C44 119.3(16) . .
C48 C49 H49 120.3 . .
C44 C49 H49 120.3 . .
O15 C50 O16 122.5(12) . .
O15 C50 C51 118.1(12) . .
O16 C50 C51 119.5(12) . .
C56 C51 C52 118.4(13) . .
C56 C51 C50 120.6(13) . .
C52 C51 C50 120.7(13) . .
C53 C52 C51 121.2(15) . .
C53 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C52 C53 C54 119.1(15) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.4 . .
C55 C54 C53 120.7(15) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 120.1(16) . .
C54 C55 H55 119.9 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.3(14) . .
C55 C56 H56 119.9 . .
C51 C56 H56 119.9 . .
O17 C57 O18 125.7(13) . .
O17 C57 C58 118.1(13) . .
O18 C57 C58 116.2(12) . .
C63 C58 C59 119.9(16) . .
C63 C58 C57 118.2(15) . .
C59 C58 C57 121.8(15) . .
C60 C59 C58 120.3(19) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C59 C60 C61 121(2) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.6 . .
C62 C61 C60 118(2) . .
C62 C61 H61 121.0 . .
C60 C61 H61 121.0 . .
C61 C62 C63 122(2) . .
C61 C62 H62 119.2 . .
C63 C62 H62 119.1 . .
C58 C63 C62 119(2) . .
C58 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
O11 C64 O19 125.7(12) 4_556 .
O11 C64 C65 116.6(13) 4_556 .
O19 C64 C65 117.7(12) . .
C70 C65 C66 119.0(14) . .
C70 C65 C64 119.7(14) . .
C66 C65 C64 121.2(14) . .
C67 C66 C65 119.9(17) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C68 C67 C66 120(2) . .
C68 C67 H67 120.1 . .
C66 C67 H67 120.1 . .
C69 C68 C67 121.1(19) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.4 . .
C68 C69 C70 119(2) . .
C68 C69 H69 120.3 . .
C70 C69 H69 120.3 . .
C65 C70 C69 120.5(19) . .
C65 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
O22 C71 O21 119.5(12) . .
O22 C71 C72 121.5(12) . .
O21 C71 C72 118.8(12) . .
C77 C72 C73 120.2(15) . .
C77 C72 C71 120.1(14) . .
C73 C72 C71 119.7(13) . .
C74 C73 C72 120.9(18) . .
C74 C73 H73 119.6 . .
C72 C73 H73 119.6 . .
C75 C74 C73 119.1(19) . .
C75 C74 H74 120.4 . .
C73 C74 H74 120.5 . .
C74 C75 C76 121.2(17) . .
C74 C75 H75 119.4 . .
C76 C75 H75 119.4 . .
C77 C76 C75 119(2) . .
C77 C76 H76 120.4 . .
C75 C76 H76 120.4 . .
C76 C77 C72 119.5(18) . .
C76 C77 H77 120.2 . .
C72 C77 H77 120.3 . .
O23 C78 O6 122.9(13) . 4_556
O23 C78 C79 119.4(13) . .
O6 C78 C79 117.7(13) 4_556 .
C84 C79 C80 119.5(13) . .
C84 C79 C78 120.4(13) . .
C80 C79 C78 120.1(13) . .
C81 C80 C79 120.4(15) . .
C81 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
C80 C81 C82 120.1(15) . .
C80 C81 H81 119.9 . .
C82 C81 H81 120.0 . .
C83 C82 C81 119.2(15) . .
C83 C82 H82 120.4 . .
C81 C82 H82 120.4 . .
C84 C83 C82 120.5(17) . .
C84 C83 H83 119.8 . .
C82 C83 H83 119.7 . .
C83 C84 C79 120.4(15) . .
C83 C84 H84 119.8 . .
C79 C84 H84 119.8 . .
O24 C85 O25 124.2(12) . .
O24 C85 C86 119.5(11) . .
O25 C85 C86 116.3(12) . .
C91 C86 C87 120.3(13) . .
C91 C86 C85 118.8(12) . .
C87 C86 C85 120.9(12) . .
C86 C87 C88 119.6(14) . .
C86 C87 H87 120.2 . .
C88 C87 H87 120.2 . .
C89 C88 C87 120.5(15) . .
C89 C88 H88 119.8 . .
C87 C88 H88 119.7 . .
C88 C89 C90 119.9(14) . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 119.8(15) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
C86 C91 C90 119.8(15) . .
C86 C91 H91 120.1 . .
C90 C91 H91 120.1 . .
O27 C92 O26 124.9(14) . .
O27 C92 C93 116.0(13) . .
O26 C92 C93 119.1(14) . .
C98 C93 C94 118.5(15) . .
C98 C93 C92 121.0(15) . .
C94 C93 C92 120.5(14) . .
C93 C94 C95 121.9(17) . .
C93 C94 H94 119.0 . .
C95 C94 H94 119.1 . .
C96 C95 C94 116.7(18) . .
C96 C95 H95 121.7 . .
C94 C95 H95 121.7 . .
C97 C96 C95 122.4(17) . .
C97 C96 H96 118.8 . .
C95 C96 H96 118.8 . .
C96 C97 C98 120.6(18) . .
C96 C97 H97 119.7 . .
C98 C97 H97 119.7 . .
C97 C98 C93 119.9(17) . .
C97 C98 H98 120.0 . .
C93 C98 H98 120.0 . .
O28 C99 O29 121.6(13) . .
O28 C99 C100 117.9(13) . .
O29 C99 C100 120.4(12) . .
C101 C100 C105 119.8(17) . .
C101 C100 C99 123.4(15) . .
C105 C100 C99 116.6(16) . .
C102 C101 C100 120.9(17) . .
C102 C101 H101 119.6 . .
C100 C101 H101 119.6 . .
C101 C102 C103 121(2) . .
C101 C102 H102 119.4 . .
C103 C102 H102 119.4 . .
C104 C103 C102 117(2) . .
C104 C103 H103 121.6 . .
C102 C103 H103 121.5 . .
C105 C104 C103 122(2) . .
C105 C104 H104 118.9 . .
C103 C104 H104 118.9 . .
C104 C105 C100 119(2) . .
C104 C105 H105 120.7 . .
C100 C105 H105 120.7 . .
O31 C106 O30 119.7(15) . .
O31 C106 C107 120.0(14) . .
O30 C106 C107 120.4(14) . .
C112 C107 C108 118.6(14) . .
C112 C107 C106 121.6(13) . .
C108 C107 C106 119.8(13) . .
C109 C108 C107 121.5(16) . .
C109 C108 H108 119.2 . .
C107 C108 H108 119.3 . .
C108 C109 C110 119.6(16) . .
C108 C109 H109 120.2 . .
C110 C109 H109 120.2 . .
C111 C110 C109 119.4(16) . .
C111 C110 H110 120.3 . .
C109 C110 H110 120.3 . .
C112 C111 C110 119.4(16) . .
C112 C111 H111 120.3 . .
C110 C111 H111 120.3 . .
C107 C112 C111 121.5(14) . .
C107 C112 H112 119.2 . .
C111 C112 H112 119.3 . .
O32 C113 O33 122.1(16) . .
O32 C113 C114 117.6(15) . .
O33 C113 C114 120.0(16) . .
O35 C120 O34 124.8(15) . .
O35 C120 C121 117.4(14) . .
O34 C120 C121 117.8(14) . .
C126 C121 C122 120.6(18) . .
C126 C121 C120 119.9(17) . .
C122 C121 C120 119.5(16) . .
C123 C122 C121 120(2) . .
C123 C122 H122 120.1 . .
C121 C122 H122 120.1 . .
C124 C123 C122 121(3) . .
C124 C123 H123 119.5 . .
C122 C123 H123 119.6 . .
C125 C124 C123 120(2) . .
C125 C124 H124 119.8 . .
C123 C124 H124 119.9 . .
C124 C125 C126 120(2) . .
C124 C125 H125 119.8 . .
C126 C125 H125 119.8 . .
C121 C126 C125 118(2) . .
C121 C126 H126 121.2 . .
C125 C126 H126 121.2 . .
O37 C127 O36 127(2) . .
O37 C127 C128 117.1(16) . .
O36 C127 C128 116.0(19) . .
C129 C128 C133 118(2) . .
C129 C128 C127 123(2) . .
C133 C128 C127 119.4(17) . .
C128 C129 C130 122(2) . .
C128 C129 H129 118.8 . .
C130 C129 H129 118.8 . .
C129 C130 C131 119(2) . .
C129 C130 H130 120.6 . .
C131 C130 H130 120.5 . .
C132 C131 C130 120(2) . .
C132 C131 H131 119.7 . .
C130 C131 H131 119.9 . .
C131 C132 C133 120(2) . .
C131 C132 H132 120.0 . .
C133 C132 H132 119.9 . .
C132 C133 C128 120.3(19) . .
C132 C133 H133 119.9 . .
C128 C133 H133 119.8 . .
C134 O40 Mn10 130.2(14) . .
C140 C135 C136 117.9(19) . .
C140 C135 C134 122(2) . .
C136 C135 C134 120(2) . .
C135 C136 C137 121(2) . .
C135 C136 H136 119.4 . .
C137 C136 H136 119.4 . .
C138 C137 C136 118(2) . .
C138 C137 H137 120.8 . .
C136 C137 H137 120.7 . .
C137 C138 C139 122(2) . .
C137 C138 H138 119.2 . .
C139 C138 H138 119.2 . .
C140 C139 C138 118(3) . .
C140 C139 H139 120.8 . .
C138 C139 H139 120.9 . .
C135 C140 C139 123(2) . .
C135 C140 H140 118.7 . .
C139 C140 H140 118.7 . .
C1 O1 Mn1 135.2(10) . .
C1 O1 Mn10 91.7(9) . 1_556
Mn1 O1 Mn10 108.1(5) . 1_556
C8 O2 Mn1 140.7(11) . .
C8 O3 Mn2 119.3(9) . .
C8 O3 Mn3 128.7(10) . .
Mn2 O3 Mn3 94.9(3) . .
C15 O4 Mn1 151.6(10) . .
C15 O5 Mn10 123.8(9) . 1_556
C78 O6 Mn2 115.7(9) 4_546 .
C78 O6 Mn1 146.5(10) 4_546 .
Mn2 O6 Mn1 93.5(4) . .
C22 O7 Mn2 119.5(8) . .
C22 O7 Mn1 135.1(9) . .
Mn2 O7 Mn1 95.5(4) . .
C22 O8 Mn3 138.4(9) . .
C29 O9 Mn1 143(3) . .
C29 O10 Mn10 132(2) . 1_556
C64 O11 Mn2 133.1(10) 4_546 .
C36 O12 Mn3 131.8(8) . .
C36 O12 Mn2 91.7(8) . .
Mn3 O12 Mn2 96.8(3) . .
C43 O13 Mn3 137.9(8) . .
C43 O13 Mn4 97.1(7) . .
Mn3 O13 Mn4 106.4(4) . .
C43 O14 Mn6 137.8(8) . .
C43 O14 Mn4 89.2(7) . .
Mn6 O14 Mn4 94.4(3) . .
C50 O15 Mn3 140.2(9) . .
C50 O16 Mn4 121.5(8) . .
C50 O16 Mn5 131.1(9) . .
Mn4 O16 Mn5 90.9(3) . .
C57 O17 Mn3 140.8(10) . .
C57 O18 Mn4 127.5(9) . .
C64 O19 Mn5 130.8(8) . .
C36 O20 Mn5 148.5(8) 4_556 .
C36 O20 Mn2 92.3(8) 4_556 4_556
Mn5 O20 Mn2 101.6(4) . 4_556
C71 O21 Mn5 133.0(8) . .
C71 O21 Mn4 90.2(8) . .
Mn5 O21 Mn4 86.7(3) . .
C71 O22 Mn6 142.7(8) . .
C71 O22 Mn4 96.3(8) . .
Mn6 O22 Mn4 97.6(3) . .
C78 O23 Mn5 143.0(9) . .
C85 O24 Mn5 141.8(8) . .
C85 O24 Mn4 120.1(8) . .
Mn5 O24 Mn4 90.3(3) . .
C85 O25 Mn6 135.6(9) . .
C92 O26 Mn6 129.5(10) . .
C92 O27 Mn7 135.8(10) . .
C99 O28 Mn6 172.2(11) . .
C99 O29 Mn8 150.3(9) . .
C99 O29 Mn7 98.9(8) . .
Mn8 O29 Mn7 98.7(4) . .
C106 O30 Mn6 135.5(9) . .
C106 O30 Mn7 95.2(9) . .
Mn6 O30 Mn7 98.8(4) . .
C106 O31 Mn9 141.7(12) . .
C106 O31 Mn7 89.9(9) . .
Mn9 O31 Mn7 87.3(4) . .
C113 O32 Mn9 147.9(13) . .
C113 O32 Mn7 92.3(12) . .
Mn9 O32 Mn7 86.1(6) . .
C113 O33 Mn8 147.7(12) . .
C113 O33 Mn7 91.0(10) . .
Mn8 O33 Mn7 94.0(5) . .
C120 O34 Mn7 126.4(10) . .
C120 O34 Mn9 122.8(9) . .
Mn7 O34 Mn9 91.1(4) . .
C120 O35 Mn8 137.5(10) . .
C127 O36 Mn9 138.9(16) . .
C127 O37 Mn10 128.0(15) . .
C1 O38 Mn9 147.5(11) 1_554 .
C1 O38 Mn10 92.9(10) 1_554 .
Mn9 O38 Mn10 104.5(6) . .
C134 O39 Mn9 135.8(14) . .
O9 Mn1 O4 104.7(8) . .
O9 Mn1 O2 82.8(9) . .
O4 Mn1 O2 172.4(6) . .
O9 Mn1 O1 88.6(6) . .
O4 Mn1 O1 87.4(4) . .
O2 Mn1 O1 91.7(4) . .
O9 Mn1 O7 85.0(6) . .
O4 Mn1 O7 93.0(4) . .
O2 Mn1 O7 88.7(4) . .
O1 Mn1 O7 173.5(4) . .
O9 Mn1 O6 158.5(7) . .
O4 Mn1 O6 90.5(4) . .
O2 Mn1 O6 82.6(6) . .
O1 Mn1 O6 107.6(4) . .
O7 Mn1 O6 78.9(4) . .
O9 Mn1 Mn2 117.9(6) . .
O4 Mn1 Mn2 106.1(3) . .
O2 Mn1 Mn2 70.6(4) . .
O1 Mn1 Mn2 144.6(3) . .
O7 Mn1 Mn2 41.2(2) . .
O6 Mn1 Mn2 41.7(2) . .
O11 Mn2 O7 86.6(4) . .
O11 Mn2 O6 95.3(4) . .
O7 Mn2 O6 83.8(4) . .
O11 Mn2 O3 162.1(4) . .
O7 Mn2 O3 86.7(4) . .
O6 Mn2 O3 100.4(4) . .
O11 Mn2 O20 87.9(4) . 4_546
O7 Mn2 O20 160.7(3) . 4_546
O6 Mn2 O20 115.2(4) . 4_546
O3 Mn2 O20 93.0(4) . 4_546
O11 Mn2 O12 89.1(4) . .
O7 Mn2 O12 103.8(3) . .
O6 Mn2 O12 171.5(4) . .
O3 Mn2 O12 76.5(3) . .
O20 Mn2 O12 57.5(3) 4_546 .
O11 Mn2 Mn1 106.2(3) . .
O7 Mn2 Mn1 43.3(2) . .
O6 Mn2 Mn1 44.8(3) . .
O3 Mn2 Mn1 79.8(3) . .
O20 Mn2 Mn1 155.4(2) 4_546 .
O12 Mn2 Mn1 140.4(2) . .
O17 Mn3 O15 92.6(4) . .
O17 Mn3 O8 92.4(4) . .
O15 Mn3 O8 174.1(4) . .
O17 Mn3 O12 175.0(4) . .
O15 Mn3 O12 87.8(4) . .
O8 Mn3 O12 87.5(4) . .
O17 Mn3 O13 94.5(4) . .
O15 Mn3 O13 84.5(3) . .
O8 Mn3 O13 92.0(3) . .
O12 Mn3 O13 90.5(3) . .
O17 Mn3 O3 97.7(4) . .
O15 Mn3 O3 93.5(4) . .
O8 Mn3 O3 88.9(4) . .
O12 Mn3 O3 77.2(3) . .
O13 Mn3 O3 167.7(4) . .
O18 Mn4 O16 94.7(4) . .
O18 Mn4 O13 93.0(3) . .
O16 Mn4 O13 104.7(3) . .
O18 Mn4 O24 164.8(4) . .
O16 Mn4 O24 74.1(3) . .
O13 Mn4 O24 99.6(3) . .
O18 Mn4 O22 95.3(4) . .
O16 Mn4 O22 128.5(3) . .
O13 Mn4 O22 124.9(3) . .
O24 Mn4 O22 84.3(3) . .
O18 Mn4 O14 89.9(4) . .
O16 Mn4 O14 159.6(3) . .
O13 Mn4 O14 55.2(3) . .
O24 Mn4 O14 104.1(3) . .
O22 Mn4 O14 70.5(3) . .
O18 Mn4 O21 94.5(3) . .
O16 Mn4 O21 75.0(3) . .
O13 Mn4 O21 172.5(3) . .
O24 Mn4 O21 73.0(3) . .
O22 Mn4 O21 53.9(3) . .
O14 Mn4 O21 124.4(3) . .
O18 Mn4 Mn5 120.3(3) . .
O16 Mn4 Mn5 44.8(2) . .
O13 Mn4 Mn5 132.2(2) . .
O24 Mn4 Mn5 44.6(2) . .
O22 Mn4 Mn5 87.7(2) . .
O14 Mn4 Mn5 144.7(2) . .
O21 Mn4 Mn5 42.8(2) . .
O19 Mn5 O23 92.9(4) . .
O19 Mn5 O21 172.1(4) . .
O23 Mn5 O21 94.9(4) . .
O19 Mn5 O20 98.2(3) . .
O23 Mn5 O20 87.7(4) . .
O21 Mn5 O20 82.0(3) . .
O19 Mn5 O24 100.3(3) . .
O23 Mn5 O24 94.3(4) . .
O21 Mn5 O24 79.3(3) . .
O20 Mn5 O24 161.3(3) . .
O19 Mn5 O16 91.5(3) . .
O23 Mn5 O16 168.3(4) . .
O21 Mn5 O16 80.8(4) . .
O20 Mn5 O16 102.4(3) . .
O24 Mn5 O16 74.2(3) . .
O19 Mn5 Mn4 124.1(3) . .
O23 Mn5 Mn4 125.2(3) . .
O21 Mn5 Mn4 50.5(3) . .
O20 Mn5 Mn4 119.9(3) . .
O24 Mn5 Mn4 45.1(2) . .
O16 Mn5 Mn4 44.3(2) . .
O25 Mn6 O26 90.9(4) . .
O25 Mn6 O28 173.7(4) . .
O26 Mn6 O28 93.6(4) . .
O25 Mn6 O30 93.0(4) . .
O26 Mn6 O30 94.9(4) . .
O28 Mn6 O30 82.1(4) . .
O25 Mn6 O22 92.4(3) . .
O26 Mn6 O22 94.0(4) . .
O28 Mn6 O22 91.8(4) . .
O30 Mn6 O22 169.6(4) . .
O25 Mn6 O14 86.9(4) . .
O26 Mn6 O14 171.1(4) . .
O28 Mn6 O14 89.4(4) . .
O30 Mn6 O14 93.9(4) . .
O22 Mn6 O14 77.5(3) . .
O27 Mn7 O34 156.7(5) . .
O27 Mn7 O29 107.0(5) . .
O34 Mn7 O29 90.6(4) . .
O27 Mn7 O30 96.4(4) . .
O34 Mn7 O30 90.5(4) . .
O29 Mn7 O30 113.1(3) . .
O27 Mn7 O31 91.4(5) . .
O34 Mn7 O31 74.3(4) . .
O29 Mn7 O31 159.9(4) . .
O30 Mn7 O31 55.2(3) . .
O27 Mn7 O32 80.4(5) . .
O34 Mn7 O32 77.2(5) . .
O29 Mn7 O32 122.1(4) . .
O30 Mn7 O32 123.2(4) . .
O31 Mn7 O32 68.1(4) . .
O27 Mn7 O33 79.6(4) . .
O34 Mn7 O33 91.3(4) . .
O29 Mn7 O33 73.4(3) . .
O30 Mn7 O33 173.3(3) . .
O31 Mn7 O33 119.1(4) . .
O32 Mn7 O33 51.0(4) . .
O27 Mn7 Mn9 111.7(4) . .
O34 Mn7 Mn9 45.7(3) . .
O29 Mn7 Mn9 131.1(3) . .
O30 Mn7 Mn9 91.5(3) . .
O31 Mn7 Mn9 43.0(3) . .
O32 Mn7 Mn9 42.0(4) . .
O33 Mn7 Mn9 85.1(3) . .
O33 Mn8 O33 95.9(7) . 2_665
O33 Mn8 O35 96.1(5) . .
O33 Mn8 O35 92.3(5) 2_665 .
O33 Mn8 O35 92.3(5) . 2_665
O33 Mn8 O35 96.1(5) 2_665 2_665
O35 Mn8 O35 167.4(5) . 2_665
O33 Mn8 O29 82.6(4) . .
O33 Mn8 O29 176.0(5) 2_665 .
O35 Mn8 O29 84.1(4) . .
O35 Mn8 O29 87.7(4) 2_665 .
O33 Mn8 O29 176.0(5) . 2_665
O33 Mn8 O29 82.6(4) 2_665 2_665
O35 Mn8 O29 87.7(4) . 2_665
O35 Mn8 O29 84.1(4) 2_665 2_665
O29 Mn8 O29 99.1(5) . 2_665
O36 Mn9 O39 99.0(7) . .
O36 Mn9 O32 168.9(6) . .
O39 Mn9 O32 91.9(7) . .
O36 Mn9 O31 89.1(5) . .
O39 Mn9 O31 164.1(5) . .
O32 Mn9 O31 79.9(6) . .
O36 Mn9 O38 89.8(6) . .
O39 Mn9 O38 97.4(5) . .
O32 Mn9 O38 90.2(6) . .
O31 Mn9 O38 96.2(4) . .
O36 Mn9 O34 95.5(5) . .
O39 Mn9 O34 87.9(4) . .
O32 Mn9 O34 83.4(5) . .
O31 Mn9 O34 77.7(4) . .
O38 Mn9 O34 171.8(5) . .
O36 Mn9 Mn7 120.9(4) . .
O39 Mn9 Mn7 114.7(4) . .
O32 Mn9 Mn7 51.8(5) . .
O31 Mn9 Mn7 49.7(3) . .
O38 Mn9 Mn7 128.6(4) . .
O34 Mn9 Mn7 43.2(3) . .
O5 Mn10 O40 95.8(5) 1_554 .
O5 Mn10 O37 91.1(5) 1_554 .
O40 Mn10 O37 94.5(5) . .
O5 Mn10 O38 159.0(4) 1_554 .
O40 Mn10 O38 105.0(5) . .
O37 Mn10 O38 89.3(5) . .
O5 Mn10 O1 102.7(4) 1_554 1_554
O40 Mn10 O1 160.2(6) . 1_554
O37 Mn10 O1 92.0(4) . 1_554
O38 Mn10 O1 56.3(4) . 1_554
O5 Mn10 O10 93.6(6) 1_554 1_554
O40 Mn10 O10 83.2(7) . 1_554
O37 Mn10 O10 175.0(6) . 1_554
O38 Mn10 O10 86.9(7) . 1_554
O1 Mn10 O10 88.7(6) 1_554 1_554
O39 C134 O40 125.8(17) . .
O39 C134 C135 118.6(19) . .
O40 C134 C135 116(2) . .
C115 C114 C119 120.0 . .
C115 C114 C113 119.6(13) . .
C119 C114 C113 120.3(13) . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C117 120.0 . .
C115 C116 H116 120.0 . .
C117 C116 H116 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C119 C118 C117 120.0 . .
C119 C118 H118 120.0 . .
C117 C118 H118 120.0 . .
C118 C119 C114 120.0 . .
C118 C119 H119 120.0 . .
C114 C119 H119 120.0 . .
O9 C29 O10 117(4) . .
O9 C29 C30 122(3) . .
O10 C29 C30 120(3) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C35 C30 C31 120.0 . .
C35 C30 C29 120(2) . .
C31 C30 C29 120(2) . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O38 1.247(18) 1_556
C1 O1 1.263(18) .
C1 C2 1.48(2) .
C2 C3 1.39(2) .
C2 C7 1.407(19) .
C3 C4 1.39(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.40(2) .
C5 H5 0.9500 .
C6 C7 1.37(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O2 1.233(19) .
C8 O3 1.279(17) .
C8 C9 1.50(2) .
C9 C14 1.37(2) .
C9 C10 1.38(2) .
C10 C11 1.38(2) .
C10 H10 0.9500 .
C11 C12 1.36(2) .
C11 H11 0.9500 .
C12 C13 1.39(2) .
C12 H12 0.9500 .
C13 C14 1.39(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O4 1.241(16) .
C15 O5 1.272(17) .
C15 C16 1.50(2) .
C16 C21 1.37(2) .
C16 C17 1.39(2) .
C17 C18 1.40(3) .
C17 H17 0.9500 .
C18 C19 1.37(3) .
C18 H18 0.9500 .
C19 C20 1.35(3) .
C19 H19 0.9500 .
C20 C21 1.39(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 O8 1.243(16) .
C22 O7 1.290(16) .
C22 C23 1.507(19) .
C23 C24 1.37(3) .
C23 C28 1.38(3) .
C24 C25 1.38(3) .
C24 H24 0.9500 .
C25 C26 1.34(5) .
C25 H25 0.9500 .
C26 C27 1.43(5) .
C26 H26 0.9500 .
C27 C28 1.39(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C36 O12 1.261(16) .
C36 O20 1.283(16) 4_546
C36 C37 1.473(19) .
C37 C42 1.380(19) .
C37 C38 1.40(2) .
C38 C39 1.37(2) .
C38 H38 0.9500 .
C39 C40 1.35(3) .
C39 H39 0.9500 .
C40 C41 1.39(2) .
C40 H40 0.9500 .
C41 C42 1.37(2) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 O14 1.264(15) .
C43 O13 1.274(14) .
C43 C44 1.480(18) .
C44 C49 1.39(2) .
C44 C45 1.40(2) .
C45 C46 1.389(19) .
C45 H45 0.9500 .
C46 C47 1.40(2) .
C46 H46 0.9500 .
C47 C48 1.38(3) .
C47 H47 0.9500 .
C48 C49 1.38(2) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 O15 1.260(16) .
C50 O16 1.277(16) .
C50 C51 1.480(18) .
C51 C56 1.39(2) .
C51 C52 1.40(2) .
C52 C53 1.38(2) .
C52 H52 0.9500 .
C53 C54 1.38(3) .
C53 H53 0.9500 .
C54 C55 1.38(2) .
C54 H54 0.9500 .
C55 C56 1.384(19) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 O17 1.237(16) .
C57 O18 1.277(17) .
C57 C58 1.493(19) .
C58 C63 1.37(2) .
C58 C59 1.39(2) .
C59 C60 1.37(2) .
C59 H59 0.9500 .
C60 C61 1.38(3) .
C60 H60 0.9500 .
C61 C62 1.38(3) .
C61 H61 0.9500 .
C62 C63 1.39(3) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 O11 1.239(17) 4_556
C64 O19 1.267(16) .
C64 C65 1.486(18) .
C65 C70 1.39(2) .
C65 C66 1.40(2) .
C66 C67 1.38(2) .
C66 H66 0.9500 .
C67 C68 1.38(3) .
C67 H67 0.9500 .
C68 C69 1.37(4) .
C68 H68 0.9500 .
C69 C70 1.39(3) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 O22 1.259(15) .
C71 O21 1.266(15) .
C71 C72 1.502(18) .
C72 C77 1.38(2) .
C72 C73 1.40(2) .
C73 C74 1.36(2) .
C73 H73 0.9500 .
C74 C75 1.36(3) .
C74 H74 0.9500 .
C75 C76 1.41(3) .
C75 H75 0.9500 .
C76 C77 1.37(2) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 O23 1.251(16) .
C78 O6 1.284(17) 4_556
C78 C79 1.489(18) .
C79 C84 1.38(2) .
C79 C80 1.39(2) .
C80 C81 1.381(19) .
C80 H80 0.9500 .
C81 C82 1.39(3) .
C81 H81 0.9500 .
C82 C83 1.39(3) .
C82 H82 0.9500 .
C83 C84 1.38(2) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 O24 1.252(15) .
C85 O25 1.253(15) .
C85 C86 1.512(17) .
C86 C91 1.377(19) .
C86 C87 1.392(18) .
C87 C88 1.40(2) .
C87 H87 0.9500 .
C88 C89 1.36(2) .
C88 H88 0.9500 .
C89 C90 1.40(2) .
C89 H89 0.9500 .
C90 C91 1.39(2) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 O27 1.265(19) .
C92 O26 1.264(16) .
C92 C93 1.483(19) .
C93 C98 1.38(2) .
C93 C94 1.39(2) .
C94 C95 1.40(2) .
C94 H94 0.9500 .
C95 C96 1.38(3) .
C95 H95 0.9500 .
C96 C97 1.35(3) .
C96 H96 0.9500 .
C97 C98 1.38(2) .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 O28 1.231(16) .
C99 O29 1.258(16) .
C99 C100 1.47(2) .
C100 C101 1.39(2) .
C100 C105 1.41(3) .
C101 C102 1.34(3) .
C101 H101 0.9500 .
C102 C103 1.43(3) .
C102 H102 0.9500 .
C103 C104 1.39(3) .
C103 H103 0.9500 .
C104 C105 1.38(3) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 O31 1.260(18) .
C106 O30 1.283(17) .
C106 C107 1.47(2) .
C107 C112 1.38(2) .
C107 C108 1.39(2) .
C108 C109 1.37(2) .
C108 H108 0.9500 .
C109 C110 1.41(3) .
C109 H109 0.9500 .
C110 C111 1.39(2) .
C110 H110 0.9500 .
C111 C112 1.39(2) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 O32 1.23(2) .
C113 O33 1.251(18) .
C113 C114 1.446(18) .
C120 O35 1.242(18) .
C120 O34 1.283(18) .
C120 C121 1.50(2) .
C121 C126 1.37(2) .
C121 C122 1.39(3) .
C122 C123 1.37(3) .
C122 H122 0.9500 .
C123 C124 1.36(4) .
C123 H123 0.9500 .
C124 C125 1.35(4) .
C124 H124 0.9500 .
C125 C126 1.43(3) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 O37 1.24(2) .
C127 O36 1.25(2) .
C127 C128 1.51(3) .
C128 C129 1.38(3) .
C128 C133 1.40(3) .
C129 C130 1.38(4) .
C129 H129 0.9500 .
C130 C131 1.39(4) .
C130 H130 0.9500 .
C131 C132 1.38(3) .
C131 H131 0.9500 .
C132 C133 1.39(3) .
C132 H132 0.9500 .
C133 H133 0.9500 .
O40 C134 1.28(2) .
O40 Mn10 2.080(11) .
C135 C140 1.36(3) .
C135 C136 1.38(3) .
C135 C134 1.51(3) .
C136 C137 1.40(3) .
C136 H136 0.9500 .
C137 C138 1.35(4) .
C137 H137 0.9500 .
C138 C139 1.38(4) .
C138 H138 0.9500 .
C139 C140 1.38(3) .
C139 H139 0.9500 .
C140 H140 0.9500 .
O1 Mn1 2.190(10) .
O1 Mn10 2.292(11) 1_556
O2 Mn1 2.085(12) .
O3 Mn2 2.232(10) .
O3 Mn3 2.298(9) .
O4 Mn1 2.077(10) .
O5 Mn10 2.062(10) 1_556
O6 C78 1.284(17) 4_546
O6 Mn2 2.143(10) .
O6 Mn1 2.271(11) .
O7 Mn2 2.130(9) .
O7 Mn1 2.216(9) .
O8 Mn3 2.143(10) .
O9 C29 1.10(3) .
O9 Mn1 2.069(19) .
O10 C29 1.36(3) .
O10 Mn10 2.44(2) 1_556
O11 C64 1.239(17) 4_546
O11 Mn2 2.103(10) .
O12 Mn3 2.177(9) .
O12 Mn2 2.284(9) .
O13 Mn3 2.217(8) .
O13 Mn4 2.261(8) .
O14 Mn6 2.209(9) .
O14 Mn4 2.437(9) .
O15 Mn3 2.127(9) .
O16 Mn4 2.229(9) .
O16 Mn5 2.247(9) .
O17 Mn3 2.067(10) .
O18 Mn4 2.105(9) .
O19 Mn5 2.082(9) .
O20 C36 1.283(16) 4_556
O20 Mn5 2.210(9) .
O20 Mn2 2.257(9) 4_556
O21 Mn5 2.173(9) .
O21 Mn4 2.465(10) .
O22 Mn6 2.196(9) .
O22 Mn4 2.338(9) .
O23 Mn5 2.147(9) .
O24 Mn5 2.239(9) .
O24 Mn4 2.262(9) .
O25 Mn6 2.103(9) .
O26 Mn6 2.106(10) .
O27 Mn7 2.076(12) .
O28 Mn6 2.139(10) .
O29 Mn8 2.230(9) .
O29 Mn7 2.255(9) .
O30 Mn6 2.184(10) .
O30 Mn7 2.306(10) .
O31 Mn9 2.176(11) .
O31 Mn7 2.432(11) .
O32 Mn9 2.137(17) .
O32 Mn7 2.510(18) .
O33 Mn8 2.110(10) .
O33 Mn7 2.526(15) .
O34 Mn7 2.182(11) .
O34 Mn9 2.279(10) .
O35 Mn8 2.124(10) .
O36 Mn9 2.076(16) .
O37 Mn10 2.179(18) .
O38 C1 1.247(18) 1_554
O38 Mn9 2.178(12) .
O38 Mn10 2.277(13) .
O39 C134 1.22(3) .
O39 Mn9 2.111(13) .
Mn1 Mn2 3.217(3) .
Mn2 O20 2.257(9) 4_546
Mn4 Mn5 3.191(3) .
Mn7 Mn9 3.186(3) .
Mn8 O33 2.110(10) 2_665
Mn8 O35 2.124(10) 2_665
Mn8 O29 2.230(9) 2_665
Mn10 O5 2.062(10) 1_554
Mn10 O1 2.292(11) 1_554
Mn10 O10 2.44(2) 1_554
C114 C115 1.3900 .
C114 C119 1.3900 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C118 1.3900 .
C117 H117 0.9500 .
C118 C119 1.3900 .
C118 H118 0.9500 .
C119 H119 0.9500 .
C29 C30 1.41(4) .
C31 C30 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C30 C35 1.3900 .
C35 C34 1.3900 .
C35 H35 0.9500 .
C34 C33 1.3900 .
C34 H34 0.9500 .
C33 C32 1.3900 .
C33 H33 0.9500 .
C32 H32 0.9500 .
