#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029037.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_7029037
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            'C76 H140 Mn6 O28'
_chemical_formula_weight         1831.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.782(6)
_cell_angle_beta                 90.506(6)
_cell_angle_gamma                108.686(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4470(13)
_cell_length_b                   18.7120(16)
_cell_length_c                   21.509(2)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.998
_cell_volume                     4742.3(8)
_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 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            'claret '
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.1761
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1041P)²+120.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3905
_refine_ls_wR_factor_ref         0.4142
_reflns_number_gt                8611
_reflns_number_total             12491
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53211a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5145(17) 0.2674(12) 0.0888(11) 0.031(5) Uani 1 1 d .
C2 C 0.465(2) 0.2472(13) 0.0202(12) 0.046(7) Uani 1 1 d .
C3 C 0.451(3) 0.3146(14) -0.0096(14) 0.070(9) Uani 1 1 d .
H3A H 0.4225 0.3009 -0.0523 0.105 Uiso 1 1 calc R
H3B H 0.5251 0.3545 -0.0102 0.105 Uiso 1 1 calc R
H3C H 0.3979 0.3328 0.0141 0.105 Uiso 1 1 calc R
C4 C 0.357(3) 0.1806(16) 0.0235(12) 0.060(8) Uani 1 1 d .
H4A H 0.3014 0.1952 0.0482 0.090 Uiso 1 1 calc R
H4B H 0.3741 0.1386 0.0430 0.090 Uiso 1 1 calc R
H4C H 0.3264 0.1647 -0.0186 0.090 Uiso 1 1 calc R
C5 C 0.5548(19) 0.2183(16) -0.0132(12) 0.056(8) Uani 1 1 d .
H5A H 0.5346 0.2087 -0.0575 0.084 Uiso 1 1 calc R
H5B H 0.5565 0.1715 0.0054 0.084 Uiso 1 1 calc R
H5C H 0.6298 0.2567 -0.0084 0.084 Uiso 1 1 calc R
C6 C 0.826(2) 0.3624(14) 0.2004(12) 0.047(7) Uani 1 1 d .
C7 C 0.9042(18) 0.3229(12) 0.1688(12) 0.039(6) Uani 1 1 d .
C8 C 0.8440(19) 0.2783(12) 0.1073(10) 0.036(6) Uani 1 1 d .
H8A H 0.8303 0.3140 0.0782 0.055 Uiso 1 1 calc R
H8B H 0.7716 0.2410 0.1177 0.055 Uiso 1 1 calc R
H8C H 0.8931 0.2525 0.0879 0.055 Uiso 1 1 calc R
C9 C 0.919(2) 0.2635(15) 0.2151(14) 0.059(8) Uani 1 1 d .
H9A H 0.9763 0.2422 0.1994 0.088 Uiso 1 1 calc R
H9B H 0.8466 0.2231 0.2189 0.088 Uiso 1 1 calc R
H9C H 0.9436 0.2882 0.2560 0.088 Uiso 1 1 calc R
C10 C 1.0132(19) 0.3807(16) 0.1525(16) 0.066(9) Uani 1 1 d .
H10A H 1.0550 0.3578 0.1240 0.099 Uiso 1 1 calc R
H10B H 1.0590 0.3998 0.1904 0.099 Uiso 1 1 calc R
H10C H 0.9973 0.4226 0.1323 0.099 Uiso 1 1 calc R
C11 C 0.650(2) 0.4761(16) 0.3295(12) 0.045(6) Uani 1 1 d .
C12 C 0.597(2) 0.4844(14) 0.3945(12) 0.046(6) Uani 1 1 d .
C13 C 0.681(3) 0.5465(13) 0.4336(14) 0.065(9) Uani 1 1 d .
H13A H 0.7076 0.5923 0.4096 0.097 Uiso 1 1 calc R
H13B H 0.7458 0.5304 0.4452 0.097 Uiso 1 1 calc R
H13C H 0.6441 0.5569 0.4712 0.097 Uiso 1 1 calc R
C14 C 0.490(3) 0.5071(16) 0.3824(15) 0.069(9) Uani 1 1 d .
H14A H 0.4576 0.5152 0.4223 0.104 Uiso 1 1 calc R
H14B H 0.4346 0.4668 0.3580 0.104 Uiso 1 1 calc R
H14C H 0.5109 0.5538 0.3594 0.104 Uiso 1 1 calc R
C15 C 0.573(3) 0.4109(13) 0.4294(13) 0.066(9) Uani 1 1 d .
H15A H 0.5684 0.4215 0.4740 0.098 Uiso 1 1 calc R
H15B H 0.6345 0.3896 0.4223 0.098 Uiso 1 1 calc R
H15C H 0.5011 0.3748 0.4143 0.098 Uiso 1 1 calc R
C16 C 0.4747(18) 0.5216(12) 0.2060(11) 0.035(5) Uani 1 1 d .
H16A H 0.5567 0.5501 0.2052 0.042 Uiso 1 1 calc R
H16B H 0.4495 0.5208 0.2496 0.042 Uiso 1 1 calc R
C17 C 0.410(3) 0.5587(16) 0.1664(19) 0.086(12) Uani 1 1 d .
H17A H 0.3864 0.5967 0.1909 0.103 Uiso 1 1 calc R
H17B H 0.4549 0.5832 0.1307 0.103 Uiso 1 1 calc R
C18 C 0.314(2) 0.4959(15) 0.1463(15) 0.057(7) Uani 1 1 d .
H18A H 0.2831 0.5057 0.1060 0.068 Uiso 1 1 calc R
H18B H 0.2531 0.4861 0.1774 0.068 Uiso 1 1 calc R
C19 C 0.359(2) 0.4292(13) 0.1398(11) 0.045(7) Uani 1 1 d .
H19A H 0.2997 0.3818 0.1509 0.054 Uiso 1 1 calc R
H19B H 0.3820 0.4234 0.0965 0.054 Uiso 1 1 calc R
C20 C 0.4088(16) 0.2197(11) 0.2511(9) 0.020(4) Uani 1 1 d U
C21 C 0.2904(17) 0.2280(11) 0.2685(10) 0.027(5) Uani 1 1 d U
C22 C 0.239(2) 0.1732(15) 0.3164(17) 0.072(10) Uani 1 1 d .
H22A H 0.1819 0.1894 0.3387 0.108 Uiso 1 1 calc R
H22B H 0.2979 0.1705 0.3458 0.108 Uiso 1 1 calc R
H22C H 0.2025 0.1233 0.2964 0.108 Uiso 1 1 calc R
C23 C 0.223(2) 0.2039(13) 0.2083(13) 0.048(7) Uani 1 1 d .
H23A H 0.2237 0.1533 0.1952 0.073 Uiso 1 1 calc R
H23B H 0.2579 0.2397 0.1761 0.073 Uiso 1 1 calc R
H23C H 0.1451 0.2030 0.2145 0.073 Uiso 1 1 calc R
C24 C 0.299(2) 0.3068(13) 0.2901(14) 0.052(7) Uani 1 1 d .
H24A H 0.3246 0.3412 0.2559 0.078 Uiso 1 1 calc R
H24B H 0.3537 0.3228 0.3250 0.078 Uiso 1 1 calc R
H24C H 0.2246 0.3079 0.3037 0.078 Uiso 1 1 calc R
C25 C 0.602(2) 0.0617(13) 0.1741(10) 0.035(6) Uani 1 1 d .
C26 C 0.648(2) 0.0102(13) 0.1300(10) 0.040(6) Uani 1 1 d .
C27 C 0.635(3) -0.0643(15) 0.1588(14) 0.063(8) Uani 1 1 d .
H27A H 0.6591 -0.0968 0.1294 0.095 Uiso 1 1 calc R
H27B H 0.5547 -0.0887 0.1686 0.095 Uiso 1 1 calc R
H27C H 0.6810 -0.0560 0.1970 0.095 Uiso 1 1 calc R
C28 C 0.573(2) -0.0007(14) 0.0675(12) 0.049(7) Uani 1 1 d .
H28A H 0.5975 0.0457 0.0441 0.073 Uiso 1 1 calc R
H28B H 0.4928 -0.0118 0.0783 0.073 Uiso 1 1 calc R
H28C H 0.5816 -0.0427 0.0421 0.073 Uiso 1 1 calc R
C29 C 0.771(2) 0.0467(15) 0.1190(13) 0.051(7) Uani 1 1 d .
H29A H 0.8116 0.0628 0.1590 0.076 Uiso 1 1 calc R
H29B H 0.7819 0.0908 0.0934 0.076 Uiso 1 1 calc R
H29C H 0.8015 0.0106 0.0974 0.076 Uiso 1 1 calc R
C30 C 0.705(3) 0.2928(15) 0.3412(16) 0.075(10) Uani 1 1 d .
H30A H 0.6476 0.3186 0.3379 0.090 Uiso 1 1 calc R
H30B H 0.7797 0.3278 0.3290 0.090 Uiso 1 1 calc R
C31 C 0.712(3) 0.2659(16) 0.4082(14) 0.069(9) Uani 1 1 d .
H31A H 0.7718 0.3034 0.4336 0.083 Uiso 1 1 calc R
H31B H 0.6384 0.2550 0.4293 0.083 Uiso 1 1 calc R
C32 C 0.742(3) 0.1937(15) 0.3945(14) 0.063(8) Uani 1 1 d .
H32A H 0.8246 0.2060 0.3872 0.075 Uiso 1 1 calc R
H32B H 0.7218 0.1594 0.4297 0.075 Uiso 1 1 calc R
C33 C 0.678(2) 0.1592(14) 0.3394(14) 0.061(9) Uani 1 1 d .
H33A H 0.6002 0.1275 0.3501 0.073 Uiso 1 1 calc R
H33B H 0.7152 0.1277 0.3161 0.073 Uiso 1 1 calc R
C34 C 0.308(2) 0.0248(11) 0.3735(10) 0.032(6) Uani 1 1 d .
C35 C 0.3096(19) 0.0367(11) 0.4461(11) 0.033(5) Uani 1 1 d .
C36 C 0.4052(19) 0.1069(13) 0.4673(11) 0.041(6) Uani 1 1 d U
H36A H 0.4000 0.1502 0.4443 0.062 Uiso 1 1 calc R
H36B H 0.4782 0.0994 0.4592 0.062 Uiso 1 1 calc R
H36C H 0.3990 0.1166 0.5119 0.062 Uiso 1 1 calc R
C37 C 0.329(2) -0.0338(13) 0.4727(13) 0.055(8) Uani 1 1 d .
H37A H 0.2706 -0.0793 0.4562 0.083 Uiso 1 1 calc R
H37B H 0.3255 -0.0315 0.5182 0.083 Uiso 1 1 calc R
H37C H 0.4041 -0.0356 0.4606 0.083 Uiso 1 1 calc R
C38 C 0.1947(19) 0.0387(14) 0.4616(13) 0.048(7) Uani 1 1 d .
H38A H 0.1904 0.0469 0.5066 0.072 Uiso 1 1 calc R
H38B H 0.1380 -0.0093 0.4484 0.072 Uiso 1 1 calc R
H38C H 0.1798 0.0800 0.4400 0.072 Uiso 1 1 calc R
C39 C 0.148(2) -0.0322(14) 0.1756(12) 0.045(7) Uani 1 1 d .
C40 C 0.101(2) -0.0429(16) 0.1079(10) 0.048(7) Uani 1 1 d .
C41 C -0.004(3) -0.1072(15) 0.0957(12) 0.066(9) Uani 1 1 d .
H41A H -0.0652 -0.1002 0.1211 0.099 Uiso 1 1 calc R
H41B H 0.0089 -0.1543 0.1065 0.099 Uiso 1 1 calc R
H41C H -0.0256 -0.1096 0.0516 0.099 Uiso 1 1 calc R
C42 C 0.198(3) -0.0558(16) 0.0673(12) 0.058(7) Uani 1 1 d .
H42A H 0.1888 -0.1098 0.0643 0.087 Uiso 1 1 calc R
H42B H 0.2720 -0.0284 0.0867 0.087 Uiso 1 1 calc R
H42C H 0.1939 -0.0372 0.0255 0.087 Uiso 1 1 calc R
C43 C 0.090(3) 0.0330(17) 0.0894(16) 0.076(9) Uani 1 1 d U
H43A H 0.0713 0.0308 0.0449 0.114 Uiso 1 1 calc R
H43B H 0.1625 0.0731 0.0979 0.114 Uiso 1 1 calc R
H43C H 0.0304 0.0436 0.1135 0.114 Uiso 1 1 calc R
C44 C 0.3128(19) -0.1426(13) 0.2981(10) 0.035(6) Uani 1 1 d .
C45 C 0.4020(19) -0.1744(11) 0.3274(11) 0.036(6) Uani 1 1 d .
C46 C 0.5161(19) -0.1106(14) 0.3321(12) 0.046(6) Uani 1 1 d .
H46A H 0.5100 -0.0708 0.3612 0.069 Uiso 1 1 calc R
H46B H 0.5362 -0.0897 0.2910 0.069 Uiso 1 1 calc R
H46C H 0.5750 -0.1307 0.3472 0.069 Uiso 1 1 calc R
C47 C 0.366(2) -0.2093(11) 0.3890(12) 0.046(7) Uani 1 1 d .
H47A H 0.2969 -0.2526 0.3831 0.069 Uiso 1 1 calc R
H47B H 0.3518 -0.1719 0.4177 0.069 Uiso 1 1 calc R
H47C H 0.4267 -0.2262 0.4063 0.069 Uiso 1 1 calc R
C48 C 0.418(2) -0.2346(16) 0.2806(15) 0.064(8) Uani 1 1 d .
H48A H 0.4770 -0.2541 0.2966 0.096 Uiso 1 1 calc R
H48B H 0.4413 -0.2116 0.2405 0.096 Uiso 1 1 calc R
H48C H 0.3466 -0.2761 0.2752 0.096 Uiso 1 1 calc R
C49 C -0.0368(19) 0.0164(13) 0.2676(10) 0.037(6) Uani 1 1 d .
H49A H -0.0805 -0.0121 0.2310 0.045 Uiso 1 1 calc R
H49B H 0.0389 0.0476 0.2538 0.045 Uiso 1 1 calc R
C50 C -0.098(2) 0.0654(14) 0.2977(11) 0.042(6) Uani 1 1 d .
H50A H -0.1456 0.0806 0.2670 0.050 Uiso 1 1 calc R
H50B H -0.0443 0.1112 0.3181 0.050 Uiso 1 1 calc R
C51 C -0.170(2) 0.0146(13) 0.3450(11) 0.041(6) Uani 1 1 d .
H51A H -0.1916 0.0441 0.3790 0.049 Uiso 1 1 calc R
H51B H -0.2401 -0.0212 0.3255 0.049 Uiso 1 1 calc R
C52 C -0.0926(18) -0.0247(13) 0.3675(12) 0.040(6) Uani 1 1 d .
H52A H -0.0424 0.0057 0.4013 0.048 Uiso 1 1 calc R
H52B H -0.1363 -0.0743 0.3839 0.048 Uiso 1 1 calc R
C53 C 0.0040(19) -0.2126(14) 0.4169(10) 0.038(6) Uani 1 1 d .
C54 C -0.0506(17) -0.2211(14) 0.4824(11) 0.041(6) Uani 1 1 d .
C55 C 0.0007(19) -0.1519(12) 0.5230(10) 0.037(6) Uani 1 1 d .
H55A H -0.0200 -0.1097 0.5065 0.056 Uiso 1 1 calc R
H55B H 0.0835 -0.1392 0.5238 0.056 Uiso 1 1 calc R
H55C H -0.0277 -0.1613 0.5653 0.056 Uiso 1 1 calc R
C56 C -0.039(3) -0.2941(14) 0.5135(13) 0.060(8) Uani 1 1 d .
H56A H 0.0416 -0.2865 0.5229 0.090 Uiso 1 1 calc R
H56B H -0.0686 -0.3379 0.4848 0.090 Uiso 1 1 calc R
H56C H -0.0814 -0.3030 0.5521 0.090 Uiso 1 1 calc R
C57 C -0.174(2) -0.2315(16) 0.4708(14) 0.058(7) Uani 1 1 d .
H57A H -0.2113 -0.2314 0.5106 0.087 Uiso 1 1 calc R
H57B H -0.2095 -0.2797 0.4482 0.087 Uiso 1 1 calc R
H57C H -0.1810 -0.1902 0.4459 0.087 Uiso 1 1 calc R
C58 C 0.148(5) -0.2463(17) 0.1635(14) 0.15(3) Uani 1 1 d .
H58A H 0.2105 -0.1985 0.1726 0.180 Uiso 1 1 calc R
H58B H 0.0757 -0.2351 0.1652 0.180 Uiso 1 1 calc R
C59 C 0.161(4) -0.273(2) 0.1034(16) 0.118(18) Uani 1 1 d .
H59A H 0.2228 -0.2363 0.0815 0.142 Uiso 1 1 calc R
H59B H 0.0899 -0.2846 0.0785 0.142 Uiso 1 1 calc R
C60 C 0.190(4) -0.3448(19) 0.1139(14) 0.085(12) Uani 1 1 d .
H60A H 0.1450 -0.3861 0.0851 0.102 Uiso 1 1 calc R
H60B H 0.2716 -0.3362 0.1066 0.102 Uiso 1 1 calc R
C61 C 0.162(2) -0.3651(13) 0.1806(13) 0.048(7) Uani 1 1 d .
H61A H 0.0911 -0.4082 0.1829 0.057 Uiso 1 1 calc R
H61B H 0.2244 -0.3782 0.2012 0.057 Uiso 1 1 calc R
C62 C -0.1102(19) -0.2795(11) 0.2615(9) 0.025(5) Uani 1 1 d .
C63 C -0.225(2) -0.2694(13) 0.2452(12) 0.041(6) Uani 1 1 d U
C64 C -0.228(3) -0.1897(14) 0.2492(14) 0.069(10) Uani 1 1 d .
H64A H -0.2023 -0.1677 0.2909 0.104 Uiso 1 1 calc R
H64B H -0.3052 -0.1895 0.2413 0.104 Uiso 1 1 calc R
H64C H -0.1772 -0.1598 0.2181 0.104 Uiso 1 1 calc R
C65 C -0.322(2) -0.3186(16) 0.2901(14) 0.062(9) Uani 1 1 d .
H65A H -0.3122 -0.3680 0.2955 0.094 Uiso 1 1 calc R
H65B H -0.3968 -0.3255 0.2714 0.094 Uiso 1 1 calc R
H65C H -0.3157 -0.2921 0.3307 0.094 Uiso 1 1 calc R
C66 C -0.257(2) -0.2991(16) 0.1757(12) 0.052(7) Uani 1 1 d .
H66A H -0.1940 -0.2736 0.1487 0.079 Uiso 1 1 calc R
H66B H -0.3254 -0.2886 0.1625 0.079 Uiso 1 1 calc R
H66C H -0.2700 -0.3537 0.1729 0.079 Uiso 1 1 calc R
C67 C 0.098(2) -0.4261(16) 0.3327(12) 0.043(7) Uani 1 1 d .
C68 C 0.118(2) -0.4887(13) 0.3785(11) 0.042(6) Uani 1 1 d .
C69 C 0.198(4) -0.454(2) 0.427(2) 0.113(14) Uani 1 1 d U
H69A H 0.2280 -0.4920 0.4446 0.169 Uiso 1 1 calc R
H69B H 0.1616 -0.4333 0.4597 0.169 Uiso 1 1 calc R
H69C H 0.2611 -0.4135 0.4101 0.169 Uiso 1 1 calc R
C70 C 0.159(4) -0.542(2) 0.3401(17) 0.116(17) Uani 1 1 d .
H70A H 0.2108 -0.5134 0.3085 0.174 Uiso 1 1 calc R
H70B H 0.0948 -0.5798 0.3195 0.174 Uiso 1 1 calc R
H70C H 0.2000 -0.5662 0.3668 0.174 Uiso 1 1 calc R
C71 C 0.004(3) -0.5334(19) 0.4087(16) 0.087(12) Uani 1 1 d .
H71A H -0.0289 -0.5819 0.3861 0.130 Uiso 1 1 calc R
H71B H -0.0485 -0.5042 0.4069 0.130 Uiso 1 1 calc R
H71C H 0.0185 -0.5423 0.4522 0.130 Uiso 1 1 calc R
C72 C -0.2134(19) -0.4791(11) 0.1327(9) 0.029(5) Uani 1 1 d .
C73 C -0.2422(19) -0.4790(14) 0.0627(12) 0.043(6) Uani 1 1 d .
C74 C -0.159(2) -0.4118(15) 0.0308(12) 0.059(8) Uani 1 1 d .
H74A H -0.1743 -0.4165 -0.0141 0.088 Uiso 1 1 calc R
H74B H -0.0809 -0.4115 0.0389 0.088 Uiso 1 1 calc R
H74C H -0.1675 -0.3647 0.0474 0.088 Uiso 1 1 calc R
C75 C -0.3615(18) -0.4839(14) 0.0509(10) 0.043(6) Uani 1 1 d .
H75A H -0.4115 -0.5250 0.0745 0.065 Uiso 1 1 calc R
H75B H -0.3795 -0.4938 0.0064 0.065 Uiso 1 1 calc R
H75C H -0.3725 -0.4361 0.0640 0.065 Uiso 1 1 calc R
C76 C -0.220(2) -0.5527(12) 0.0367(11) 0.045(7) Uani 1 1 d .
H76A H -0.2607 -0.5955 0.0618 0.068 Uiso 1 1 calc R
H76B H -0.1386 -0.5455 0.0388 0.068 Uiso 1 1 calc R
H76C H -0.2471 -0.5628 -0.0066 0.068 Uiso 1 1 calc R
O1 O 0.5244(13) 0.3333(9) 0.1112(7) 0.037(4) Uani 1 1 d .
O2 O 0.5346(15) 0.2164(9) 0.1193(7) 0.047(4) Uani 1 1 d .
O3 O 0.7183(12) 0.3309(8) 0.1982(7) 0.034(4) Uani 1 1 d U
O4 O 0.5882(14) 0.4304(9) 0.2915(7) 0.041(4) Uani 1 1 d .
O5 O 0.4546(13) 0.4466(8) 0.1821(7) 0.039(4) Uani 1 1 d .
O6 O 0.7130(11) 0.4908(8) 0.1700(7) 0.030(3) Uani 1 1 d .
O7 O 0.4862(12) 0.2812(8) 0.2432(7) 0.033(4) Uani 1 1 d .
O8 O 0.4179(11) 0.1585(8) 0.2470(7) 0.030(3) Uani 1 1 d .
O9 O 0.6610(12) 0.1248(9) 0.1867(7) 0.037(4) Uani 1 1 d .
O10 O 0.5002(17) 0.0307(10) 0.1935(9) 0.061(5) Uani 1 1 d .
O11 O 0.6740(14) 0.2244(9) 0.3025(7) 0.041(4) Uani 1 1 d .
O12 O 0.4062(14) 0.0501(9) 0.3472(7) 0.041(4) Uani 1 1 d .
O13 O 0.2193(13) -0.0084(9) 0.3445(7) 0.039(4) Uani 1 1 d .
O14 O 0.2414(14) 0.0201(9) 0.1897(7) 0.041(4) Uani 1 1 d .
O15 O 0.0912(15) -0.0799(10) 0.2113(8) 0.050(4) Uani 1 1 d .
O16 O 0.3494(12) -0.0880(10) 0.2629(7) 0.040(4) Uani 1 1 d .
O17 O 0.2129(11) -0.1705(9) 0.3096(7) 0.040(4) Uani 1 1 d .
O18 O -0.0260(12) -0.0348(8) 0.3147(7) 0.034(4) Uani 1 1 d .
O19 O 0.0237(14) -0.1478(9) 0.3940(7) 0.042(4) Uani 1 1 d .
O20 O 0.0245(14) -0.2676(9) 0.3919(7) 0.043(4) Uani 1 1 d .
O21 O 0.1491(14) -0.2973(8) 0.2086(7) 0.043(4) Uani 1 1 d .
O22 O -0.0253(13) -0.2160(9) 0.2686(7) 0.038(4) Uani 1 1 d .
O23 O -0.1014(12) -0.3417(7) 0.2669(6) 0.028(3) Uani 1 1 d .
O24 O 0.1618(14) -0.3634(8) 0.3361(8) 0.046(4) Uani 1 1 d .
O25 O 0.0125(17) -0.4516(13) 0.3018(11) 0.076(6) Uani 1 1 d .
O26 O -0.1165(17) -0.4421(10) 0.1532(8) 0.056(5) Uani 1 1 d .
O27 O -0.2522(15) -0.4894(9) 0.3228(7) 0.042(4) Uani 1 1 d .
O28 O -0.1266(15) -0.5779(9) 0.2271(8) 0.048(4) Uani 1 1 d .
Mn1 Mn 0.5862(3) 0.3892(2) 0.19886(16) 0.0331(9) Uani 1 1 d .
Mn2 Mn 0.6009(3) 0.2154(2) 0.20850(17) 0.0351(9) Uani 1 1 d .
Mn3 Mn 0.3687(3) 0.0296(2) 0.25113(16) 0.0335(8) Uani 1 1 d .
Mn4 Mn 0.0909(3) -0.10469(19) 0.30781(16) 0.0290(8) Uani 1 1 d .
Mn5 Mn 0.0862(3) -0.2847(2) 0.30465(17) 0.0368(9) Uani 1 1 d .
Mn6 Mn -0.1381(3) -0.4670(2) 0.25085(16) 0.0338(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 124(2) . .
O2 C1 C2 118.3(19) . .
O1 C1 C2 117.4(19) . .
C3 C2 C4 115(2) . .
C3 C2 C5 112(2) . .
C4 C2 C5 107(2) . .
C3 C2 C1 111(2) . .
C4 C2 C1 107(2) . .
C5 C2 C1 103.7(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O28 C6 O3 124(2) 1_665 .
O28 C6 C7 116(2) 1_665 .
O3 C6 C7 120(2) . .
C10 C7 C6 109(2) . .
C10 C7 C9 114(2) . .
C6 C7 C9 107(2) . .
C10 C7 C8 109(2) . .
C6 C7 C8 109.6(18) . .
C9 C7 C8 107.8(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O27 C11 O4 126(3) 1_665 .
O27 C11 C12 118(2) 1_665 .
O4 C11 C12 116(2) . .
C13 C12 C15 108(2) . .
C13 C12 C14 109(2) . .
C15 C12 C14 113(2) . .
C13 C12 C11 110(2) . .
C15 C12 C11 110(2) . .
C14 C12 C11 108(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O5 C16 C17 109(2) . .
O5 C16 H16A 110.0 . .
C17 C16 H16A 110.0 . .
O5 C16 H16B 110.0 . .
C17 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
C18 C17 C16 102(2) . .
C18 C17 H17A 111.4 . .
C16 C17 H17A 111.4 . .
C18 C17 H17B 111.4 . .
C16 C17 H17B 111.4 . .
H17A C17 H17B 109.2 . .
C17 C18 C19 105(2) . .
C17 C18 H18A 110.7 . .
C19 C18 H18A 110.7 . .
C17 C18 H18B 110.7 . .
C19 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
O5 C19 C18 105.4(19) . .
O5 C19 H19A 110.7 . .
C18 C19 H19A 110.7 . .
O5 C19 H19B 110.7 . .
C18 C19 H19B 110.7 . .
H19A C19 H19B 108.8 . .
O8 C20 O7 126.2(18) . .
O8 C20 C21 119.1(17) . .
O7 C20 C21 114.6(16) . .
O8 C20 Mn2 65.1(10) . .
O7 C20 Mn2 61.6(10) . .
C21 C20 Mn2 172.0(14) . .
C22 C21 C24 111(2) . .
C22 C21 C23 109(2) . .
C24 C21 C23 112.8(19) . .
C22 C21 C20 108.5(19) . .
C24 C21 C20 112.8(18) . .
C23 C21 C20 102.2(17) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O9 C25 O10 126(2) . .
O9 C25 C26 119(2) . .
O10 C25 C26 115.4(19) . .
C29 C26 C27 107(2) . .
C29 C26 C25 110.8(19) . .
C27 C26 C25 111(2) . .
C29 C26 C28 112(2) . .
C27 C26 C28 111(2) . .
C25 C26 C28 104.3(19) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O11 C30 C31 105(2) . .
O11 C30 H30A 110.8 . .
C31 C30 H30A 110.8 . .
O11 C30 H30B 110.8 . .
C31 C30 H30B 110.8 . .
H30A C30 H30B 108.9 . .
C32 C31 C30 100(2) . .
C32 C31 H31A 111.7 . .
C30 C31 H31A 111.7 . .
C32 C31 H31B 111.7 . .
C30 C31 H31B 111.7 . .
H31A C31 H31B 109.4 . .
C33 C32 C31 106(2) . .
C33 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
C33 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.8 . .
C32 C33 O11 104(2) . .
C32 C33 H33A 111.0 . .
O11 C33 H33A 111.0 . .
C32 C33 H33B 110.9 . .
O11 C33 H33B 110.9 . .
H33A C33 H33B 109.0 . .
O13 C34 O12 123(2) . .
O13 C34 C35 121(2) . .
O12 C34 C35 115(2) . .
C38 C35 C36 114.2(19) . .
C38 C35 C37 110.4(19) . .
C36 C35 C37 110(2) . .
C38 C35 C34 105(2) . .
C36 C35 C34 110.9(18) . .
C37 C35 C34 105.7(17) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O15 C39 O14 126(2) . .
O15 C39 C40 114(2) . .
O14 C39 C40 120(3) . .
C41 C40 C43 113(2) . .
C41 C40 C39 116(2) . .
C43 C40 C39 107(2) . .
C41 C40 C42 109(2) . .
C43 C40 C42 106(2) . .
C39 C40 C42 105(2) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O17 C44 O16 123(2) . .
O17 C44 C45 120(2) . .
O16 C44 C45 117(2) . .
C47 C45 C46 112(2) . .
C47 C45 C48 110(2) . .
C46 C45 C48 106(2) . .
C47 C45 C44 113(2) . .
C46 C45 C44 108.3(18) . .
C48 C45 C44 107(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O18 C49 C50 106.0(18) . .
O18 C49 H49A 110.5 . .
C50 C49 H49A 110.5 . .
O18 C49 H49B 110.5 . .
C50 C49 H49B 110.5 . .
H49A C49 H49B 108.7 . .
C49 C50 C51 103.0(18) . .
C49 C50 H50A 111.2 . .
C51 C50 H50A 111.2 . .
C49 C50 H50B 111.2 . .
C51 C50 H50B 111.2 . .
H50A C50 H50B 109.1 . .
C52 C51 C50 101.3(19) . .
C52 C51 H51A 111.5 . .
C50 C51 H51A 111.5 . .
C52 C51 H51B 111.5 . .
C50 C51 H51B 111.5 . .
H51A C51 H51B 109.3 . .
O18 C52 C51 107.0(19) . .
O18 C52 H52A 110.3 . .
C51 C52 H52A 110.3 . .
O18 C52 H52B 110.3 . .
C51 C52 H52B 110.3 . .
H52A C52 H52B 108.6 . .
O20 C53 O19 126(2) . .
O20 C53 C54 119(2) . .
O19 C53 C54 115(2) . .
C55 C54 C57 109(2) . .
C55 C54 C53 111.4(18) . .
C57 C54 C53 105(2) . .
C55 C54 C56 111(2) . .
C57 C54 C56 109(2) . .
C53 C54 C56 110(2) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O21 C58 C59 112(2) . .
O21 C58 H58A 109.1 . .
C59 C58 H58A 109.1 . .
O21 C58 H58B 109.1 . .
C59 C58 H58B 109.1 . .
H58A C58 H58B 107.9 . .
C58 C59 C60 104(3) . .
C58 C59 H59A 110.9 . .
C60 C59 H59A 110.9 . .
C58 C59 H59B 110.9 . .
C60 C59 H59B 110.9 . .
H59A C59 H59B 108.9 . .
C61 C60 C59 107(2) . .
C61 C60 H60A 110.4 . .
C59 C60 H60A 110.4 . .
C61 C60 H60B 110.4 . .
C59 C60 H60B 110.4 . .
H60A C60 H60B 108.6 . .
O21 C61 C60 104(2) . .
O21 C61 H61A 111.0 . .
C60 C61 H61A 111.0 . .
O21 C61 H61B 111.0 . .
C60 C61 H61B 111.0 . .
H61A C61 H61B 109.0 . .
O23 C62 O22 124(2) . .
O23 C62 C63 121.3(19) . .
O22 C62 C63 114.6(17) . .
O23 C62 Mn5 63.3(11) . .
O22 C62 Mn5 61.3(10) . .
C63 C62 Mn5 171.5(15) . .
C64 C63 C62 116(2) . .
C64 C63 C66 107(2) . .
C62 C63 C66 107.5(19) . .
C64 C63 C65 107(2) . .
C62 C63 C65 110.2(19) . .
C66 C63 C65 109(2) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O24 C67 O25 129(2) . .
O24 C67 C68 119(2) . .
O25 C67 C68 111(2) . .
C69 C68 C70 110(3) . .
C69 C68 C71 108(3) . .
C70 C68 C71 109(3) . .
C69 C68 C67 111(3) . .
C70 C68 C67 108(2) . .
C71 C68 C67 110(2) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O6 C72 O26 118.5(19) 1_445 .
O6 C72 C73 121.1(19) 1_445 .
O26 C72 C73 120.0(19) . .
C75 C73 C74 112(2) . .
C75 C73 C72 112.7(19) . .
C74 C73 C72 112(2) . .
C75 C73 C76 110(2) . .
C74 C73 C76 107(2) . .
C72 C73 C76 102.2(19) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C1 O1 Mn1 132.7(14) . .
C1 O2 Mn2 132.8(15) . .
C6 O3 Mn2 135.8(15) . .
C6 O3 Mn1 126.7(14) . .
Mn2 O3 Mn1 96.8(6) . .
C11 O4 Mn1 141.1(18) . .
C16 O5 C19 107.2(16) . .
C16 O5 Mn1 119.2(13) . .
C19 O5 Mn1 132.2(13) . .
C72 O6 Mn1 147.8(13) 1_665 .
C72 O6 Mn6 86.8(12) 1_665 1_665
Mn1 O6 Mn6 108.9(6) . 1_665
C20 O7 Mn1 159.7(14) . .
C20 O7 Mn2 89.4(11) . .
Mn1 O7 Mn2 94.5(5) . .
C20 O8 Mn3 159.0(13) . .
C20 O8 Mn2 87.7(12) . .
Mn3 O8 Mn2 113.3(5) . .
C25 O9 Mn2 124.4(15) . .
C25 O10 Mn3 151.3(17) . .
C30 O11 C33 110(2) . .
C30 O11 Mn2 123.9(16) . .
C33 O11 Mn2 124.8(15) . .
C34 O12 Mn3 104.3(14) . .
C34 O13 Mn4 154.8(14) . .
C39 O14 Mn3 133.8(15) . .
C39 O15 Mn4 138.4(16) . .
C44 O16 Mn3 144.6(15) . .
C44 O17 Mn5 136.6(16) . .
C44 O17 Mn4 122.5(16) . .
Mn5 O17 Mn4 97.5(5) . .
C49 O18 C52 107.4(15) . .
C49 O18 Mn4 124.0(13) . .
C52 O18 Mn4 128.2(13) . .
C53 O19 Mn4 131.8(15) . .
C53 O20 Mn5 132.4(16) . .
C58 O21 C61 111(2) . .
C58 O21 Mn5 120.7(18) . .
C61 O21 Mn5 126.3(14) . .
C62 O22 Mn4 162.2(14) . .
C62 O22 Mn5 88.8(11) . .
Mn4 O22 Mn5 94.2(6) . .
C62 O23 Mn6 158.7(13) . .
C62 O23 Mn5 89.3(12) . .
Mn6 O23 Mn5 110.4(6) . .
C67 O24 Mn5 112.2(15) . .
C67 O25 Mn6 165(2) . .
C72 O26 Mn6 99.8(15) . .
C11 O27 Mn6 137.3(17) 1_445 .
C6 O28 Mn6 144.1(18) 1_445 .
O4 Mn1 O1 160.6(6) . .
O4 Mn1 O6 93.4(6) . .
O1 Mn1 O6 101.5(6) . .
O4 Mn1 O3 104.5(6) . .
O1 Mn1 O3 88.2(6) . .
O6 Mn1 O3 89.2(5) . .
O4 Mn1 O7 80.8(6) . .
O1 Mn1 O7 87.0(6) . .
O6 Mn1 O7 166.9(6) . .
O3 Mn1 O7 81.0(5) . .
O4 Mn1 O5 84.8(6) . .
O1 Mn1 O5 83.4(6) . .
O6 Mn1 O5 88.0(5) . .
O3 Mn1 O5 170.5(6) . .
O7 Mn1 O5 103.0(5) . .
O2 Mn2 O9 93.9(6) . .
O2 Mn2 O11 175.3(6) . .
O9 Mn2 O11 90.0(6) . .
O2 Mn2 O3 90.3(6) . .
O9 Mn2 O3 117.8(6) . .
O11 Mn2 O3 85.5(6) . .
O2 Mn2 O7 88.1(6) . .
O9 Mn2 O7 160.8(6) . .
O11 Mn2 O7 89.2(5) . .
O3 Mn2 O7 81.2(5) . .
O2 Mn2 O8 91.1(6) . .
O9 Mn2 O8 104.7(5) . .
O11 Mn2 O8 90.5(6) . .
O3 Mn2 O8 137.2(5) . .
O7 Mn2 O8 56.1(5) . .
O2 Mn2 C20 87.6(7) . .
O9 Mn2 C20 131.9(6) . .
O11 Mn2 C20 91.8(6) . .
O3 Mn2 C20 110.2(6) . .
O7 Mn2 C20 29.0(5) . .
O8 Mn2 C20 27.2(5) . .
O14 Mn3 O10 102.0(8) . .
O14 Mn3 O12 140.0(7) . .
O10 Mn3 O12 117.5(8) . .
O14 Mn3 O16 100.4(6) . .
O10 Mn3 O16 86.0(6) . .
O12 Mn3 O16 89.1(6) . .
O14 Mn3 O8 89.0(6) . .
O10 Mn3 O8 90.1(6) . .
O12 Mn3 O8 85.0(6) . .
O16 Mn3 O8 170.5(5) . .
O13 Mn4 O19 96.9(7) . .
O13 Mn4 O15 101.5(6) . .
O19 Mn4 O15 157.9(7) . .
O13 Mn4 O17 89.9(5) . .
O19 Mn4 O17 91.1(6) . .
O15 Mn4 O17 101.1(7) . .
O13 Mn4 O18 86.6(5) . .
O19 Mn4 O18 85.6(6) . .
O15 Mn4 O18 83.3(7) . .
O17 Mn4 O18 174.8(6) . .
O13 Mn4 O22 171.2(6) . .
O19 Mn4 O22 83.9(6) . .
O15 Mn4 O22 79.9(6) . .
O17 Mn4 O22 81.3(5) . .
O18 Mn4 O22 102.2(5) . .
O20 Mn5 O24 94.1(7) . .
O20 Mn5 O17 91.4(6) . .
O24 Mn5 O17 109.3(6) . .
O20 Mn5 O21 176.5(6) . .
O24 Mn5 O21 89.4(7) . .
O17 Mn5 O21 87.0(6) . .
O20 Mn5 O22 84.9(6) . .
O24 Mn5 O22 170.1(6) . .
O17 Mn5 O22 80.6(6) . .
O21 Mn5 O22 91.7(6) . .
O20 Mn5 O23 89.9(6) . .
O24 Mn5 O23 113.1(6) . .
O17 Mn5 O23 137.4(6) . .
O21 Mn5 O23 89.1(6) . .
O22 Mn5 O23 57.1(5) . .
O20 Mn5 C62 85.0(7) . .
O24 Mn5 C62 140.2(6) . .
O17 Mn5 C62 110.5(6) . .
O21 Mn5 C62 92.6(6) . .
O22 Mn5 C62 29.9(5) . .
O23 Mn5 C62 27.4(5) . .
O27 Mn6 O25 99.5(8) . .
O27 Mn6 O26 144.7(7) . .
O25 Mn6 O26 115.2(8) . .
O27 Mn6 O28 102.4(7) . .
O25 Mn6 O28 84.6(8) . .
O26 Mn6 O28 87.8(6) . .
O27 Mn6 O23 91.0(6) . .
O25 Mn6 O23 85.5(7) . .
O26 Mn6 O23 85.6(6) . .
O28 Mn6 O23 164.5(6) . .
O27 Mn6 O6 93.6(6) . 1_445
O25 Mn6 O6 161.5(7) . 1_445
O26 Mn6 O6 54.6(6) . 1_445
O28 Mn6 O6 79.9(6) . 1_445
O23 Mn6 O6 107.3(5) . 1_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.26(3) .
C1 O1 1.28(3) .
C1 C2 1.58(3) .
C2 C3 1.49(3) .
C2 C4 1.51(3) .
C2 C5 1.56(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O28 1.21(3) 1_665
C6 O3 1.28(3) .
C6 C7 1.55(3) .
C7 C10 1.49(3) .
C7 C9 1.57(3) .
C7 C8 1.59(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O27 1.19(3) 1_665
C11 O4 1.23(3) .
C11 C12 1.58(4) .
C12 C13 1.52(4) .
C12 C15 1.53(3) .
C12 C14 1.54(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 O5 1.42(3) .
C16 C17 1.50(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.43(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.53(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O5 1.44(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O8 1.19(2) .
C20 O7 1.26(2) .
C20 C21 1.58(3) .
C20 Mn2 2.594(19) .
C21 C22 1.48(4) .
C21 C24 1.50(3) .
C21 C23 1.51(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O9 1.20(2) .
C25 O10 1.29(3) .
C25 C26 1.57(3) .
C26 C29 1.49(3) .
C26 C27 1.50(3) .
C26 C28 1.60(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O11 1.45(3) .
C30 C31 1.55(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.54(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.44(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O11 1.49(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O13 1.23(3) .
C34 O12 1.30(3) .
C34 C35 1.57(3) .
C35 C38 1.48(3) .
C35 C36 1.52(3) .
C35 C37 1.54(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 O15 1.24(3) .
C39 O14 1.28(3) .
C39 C40 1.55(3) .
C40 C41 1.48(4) .
C40 C43 1.53(4) .
C40 C42 1.57(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 O17 1.22(3) .
C44 O16 1.26(3) .
C44 C45 1.56(3) .
C45 C47 1.50(3) .
C45 C46 1.53(3) .
C45 C48 1.55(3) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 O18 1.45(3) .
C49 C50 1.50(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.51(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.48(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O18 1.46(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 O20 1.24(3) .
C53 O19 1.27(3) .
C53 C54 1.56(3) .
C54 C55 1.50(3) .
C54 C57 1.50(3) .
C54 C56 1.59(3) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 O21 1.38(3) .
C58 C59 1.40(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.51(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.51(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 O21 1.44(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 O23 1.21(2) .
C62 O22 1.32(3) .
C62 C63 1.54(3) .
C62 Mn5 2.64(2) .
C63 C64 1.50(3) .
C63 C66 1.58(3) .
C63 C65 1.61(3) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 O24 1.19(3) .
C67 O25 1.21(3) .
C67 C68 1.63(3) .
C68 C69 1.43(5) .
C68 C70 1.49(4) .
C68 C71 1.55(4) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 O6 1.23(2) 1_445
C72 O26 1.25(3) .
C72 C73 1.55(3) .
C73 C75 1.48(3) .
C73 C74 1.54(3) .
C73 C76 1.58(3) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
O1 Mn1 2.140(16) .
O2 Mn2 2.084(16) .
O3 Mn2 2.207(15) .
O3 Mn1 2.245(15) .
O4 Mn1 2.112(16) .
O5 Mn1 2.260(16) .
O6 C72 1.23(2) 1_665
O6 Mn1 2.159(14) .
O6 Mn6 2.450(15) 1_665
O7 Mn1 2.253(15) .
O7 Mn2 2.281(14) .
O8 Mn3 2.295(14) .
O8 Mn2 2.355(13) .
O9 Mn2 2.102(15) .
O10 Mn3 2.057(17) .
O11 Mn2 2.188(16) .
O12 Mn3 2.110(16) .
O13 Mn4 2.113(16) .
O14 Mn3 2.015(16) .
O15 Mn4 2.142(18) .
O16 Mn3 2.159(18) .
O17 Mn5 2.212(15) .
O17 Mn4 2.241(16) .
O18 Mn4 2.250(14) .
O19 Mn4 2.116(16) .
O20 Mn5 2.088(15) .
O21 Mn5 2.249(15) .
O22 Mn4 2.255(16) .
O22 Mn5 2.316(15) .
O23 Mn6 2.254(14) .
O23 Mn5 2.359(14) .
O24 Mn5 2.110(16) .
O25 Mn6 2.10(2) .
O26 Mn6 2.165(18) .
O27 C11 1.19(3) 1_445
O27 Mn6 2.070(16) .
O28 C6 1.21(3) 1_445
O28 Mn6 2.172(16) .
Mn6 O6 2.450(15) 1_445
