#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:42:59 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132996.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_4132996
loop_
_publ_author_name
'Rathnayake, Asanka S.'
'Fraser, Hector W. L.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
'Baumeister, Jakob E.'
'Rungthanaphatsophon, Pokpong'
'Walensky, Justin R.'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Oxidation State Distributions Provide Insight into Parameters Directing
 the Assembly of Metal-Organic Nanocapsules.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13022
_journal_page_last               13027
_journal_paper_doi               10.1021/jacs.8b07775
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C288 H312 Cl8 Mn24 O102'
_chemical_formula_sum            'C288 H312 Cl8 Mn24 O102'
_chemical_formula_weight         7007.52
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   42.3190(8)
_cell_length_b                   42.3190(8)
_cell_length_c                   43.0661(13)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.73
_cell_measurement_theta_min      2.38
_cell_volume                     66794(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2775
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            94686
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        59.226
_diffrn_reflns_theta_max         59.226
_diffrn_reflns_theta_min         4.469
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.265
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       Prism
_exptl_crystal_F_000             21552
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         10671
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1329
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3480
_refine_ls_wR_factor_ref         0.4024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5012
_reflns_number_total             10671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07775_si_003.cif
_cod_data_source_block           ar563_sq
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4132996
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.255
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn3 Mn 0.28061(5) 0.78199(5) 0.55862(4) 0.0773(6) Uani 1 1 d . . .
Mn1 Mn 0.42898(6) 0.87253(6) 0.69928(5) 0.0956(8) Uani 1 1 d . . .
Mn2 Mn 0.32111(6) 0.83867(6) 0.63418(5) 0.0991(8) Uani 1 1 d . . .
Mn4 Mn 0.31581(5) 0.70496(5) 0.53362(4) 0.0759(6) Uani 1 1 d . . .
Cl1I Cl 0.30278(9) 0.73281(9) 0.57810(7) 0.0890(10) Uani 1 1 d . . .
O4 O 0.37427(19) 0.87295(17) 0.61912(19) 0.072(2) Uani 1 1 d . . .
O11 O 0.51968(19) 0.7607(2) 0.58678(18) 0.075(2) Uani 1 1 d . . .
O12 O 0.54182(18) 0.82496(18) 0.6187(2) 0.078(2) Uani 1 1 d . . .
O6 O 0.3200(2) 0.8013(2) 0.53002(17) 0.078(2) Uani 1 1 d . . .
O3 O 0.4283(2) 0.8878(2) 0.65132(18) 0.082(2) Uani 1 1 d . . .
O5 O 0.3155(2) 0.8180(2) 0.58702(18) 0.078(2) Uani 1 1 d . . .
O9 O 0.4347(2) 0.7326(2) 0.50733(18) 0.088(2) Uani 1 1 d . . .
O1 O 0.5239(2) 0.8615(2) 0.65091(18) 0.088(2) Uani 1 1 d . . .
O7 O 0.3402(2) 0.7590(2) 0.50763(19) 0.091(2) Uani 1 1 d . . .
O2 O 0.4695(2) 0.8651(2) 0.6796(2) 0.098(3) Uani 1 1 d . . .
O10 O 0.49688(19) 0.7505(2) 0.52921(17) 0.074(2) Uani 1 1 d . . .
C10 C 0.3781(4) 0.8665(4) 0.5880(3) 0.078(4) Uani 1 1 d . . .
O3O O 0.2635(2) 0.8205(2) 0.5414(2) 0.112(3) Uani 1 1 d . . .
O2I O 0.3361(3) 0.7903(3) 0.6455(2) 0.138(4) Uani 1 1 d . . .
O8 O 0.3660(2) 0.7143(2) 0.51613(18) 0.085(2) Uani 1 1 d . . .
C26 C 0.5314(3) 0.8221(4) 0.5874(3) 0.070(3) Uani 1 1 d . . .
C15 C 0.4387(3) 0.8204(3) 0.4916(2) 0.072(3) Uani 1 1 d . . .
H15 H 0.4560 0.8448 0.4862 0.087 Uiso 1 1 calc R U .
O1I O 0.3902(3) 0.8080(3) 0.6888(3) 0.141(4) Uani 1 1 d . . .
C27 C 0.5341(3) 0.8532(3) 0.5727(3) 0.076(3) Uani 1 1 d . . .
O1O O 0.4678(3) 0.9301(3) 0.7124(3) 0.141(4) Uani 1 1 d . . .
C2 C 0.5167(3) 0.8900(3) 0.6045(3) 0.067(3) Uani 1 1 d . . .
C20 C 0.4506(4) 0.7956(4) 0.4953(2) 0.084(4) Uani 1 1 d . . .
C19 C 0.4267(3) 0.7606(4) 0.5021(3) 0.072(3) Uani 1 1 d . . .
C4 C 0.4779(3) 0.8764(3) 0.6501(3) 0.075(3) Uani 1 1 d . . .
C12 C 0.3512(4) 0.8298(3) 0.5411(3) 0.069(3) Uani 1 1 d . . .
C9 C 0.4115(3) 0.8869(3) 0.5715(3) 0.069(3) Uani 1 1 d . . .
C13 C 0.3843(4) 0.8491(4) 0.5257(3) 0.079(4) Uani 1 1 d . . .
C17 C 0.3782(4) 0.7725(4) 0.5030(3) 0.080(3) Uani 1 1 d . . .
C7 C 0.4433(3) 0.9181(3) 0.5887(3) 0.082(4) Uani 1 1 d D . .
H7 H 0.4325 0.9264 0.6053 0.098 Uiso 1 1 calc R U .
C22 C 0.5214(3) 0.8469(3) 0.5419(3) 0.082(4) Uani 1 1 d . . .
H22 H 0.5213 0.8664 0.5312 0.099 Uiso 1 1 calc R U .
C16 C 0.4034(4) 0.8114(3) 0.4954(2) 0.076(3) Uani 1 1 d . . .
C1 C 0.4960(3) 0.9039(3) 0.5914(3) 0.081(4) Uani 1 1 d . . .
H1 H 0.5027 0.9138 0.5711 0.097 Uiso 1 1 calc R U .
C25 C 0.5192(3) 0.7890(3) 0.5732(3) 0.077(3) Uani 1 1 d . . .
C3 C 0.5059(3) 0.8755(3) 0.6357(3) 0.073(3) Uani 1 1 d . . .
C14 C 0.3884(3) 0.8376(3) 0.4933(3) 0.089(4) Uani 1 1 d D . .
H14 H 0.3635 0.8237 0.4841 0.107 Uiso 1 1 calc R U .
C8 C 0.4148(3) 0.8781(3) 0.5426(3) 0.075(3) Uani 1 1 d . . .
H8 H 0.4378 0.8912 0.5326 0.090 Uiso 1 1 calc R U .
O2O O 0.3052(3) 0.8798(3) 0.6208(3) 0.148(4) Uani 1 1 d . . .
C28 C 0.5480(3) 0.8893(3) 0.5898(3) 0.076(3) Uani 1 1 d D . .
H28 H 0.5646 0.8902 0.6068 0.092 Uiso 1 1 calc R U .
C11 C 0.3484(3) 0.8382(3) 0.5724(4) 0.078(4) Uani 1 1 d . . .
C5 C 0.4570(3) 0.8897(3) 0.6353(3) 0.067(3) Uani 1 1 d . . .
C21 C 0.4921(3) 0.8072(3) 0.4932(3) 0.088(4) Uani 1 1 d D . .
H21 H 0.4930 0.7857 0.4847 0.106 Uiso 1 1 calc R U .
C24 C 0.5081(3) 0.7842(4) 0.5413(3) 0.078(3) Uani 1 1 d . . .
C6 C 0.4664(3) 0.9047(3) 0.6052(3) 0.076(3) Uani 1 1 d . . .
C29 C 0.4666(3) 0.9510(3) 0.5686(3) 0.087(4) Uani 1 1 d D . .
H29A H 0.4877 0.9690 0.5809 0.104 Uiso 1 1 calc R U .
H29B H 0.4761 0.9434 0.5509 0.104 Uiso 1 1 calc R U .
C23 C 0.5091(3) 0.8141(4) 0.5258(3) 0.074(3) Uani 1 1 d . . .
C18 C 0.3911(4) 0.7506(3) 0.5066(3) 0.074(3) Uani 1 1 d . . .
C30 C 0.4463(3) 0.9691(3) 0.5562(3) 0.097(4) Uani 1 1 d D . .
H30A H 0.4273 0.9520 0.5416 0.116 Uiso 1 1 calc R U .
H30B H 0.4337 0.9732 0.5737 0.116 Uiso 1 1 calc R U .
C39 C 0.5144(4) 0.8391(4) 0.4710(3) 0.124(5) Uani 1 1 d D . .
H39A H 0.5025 0.8329 0.4504 0.149 Uiso 1 1 calc R U .
H39B H 0.5139 0.8609 0.4788 0.149 Uiso 1 1 calc R U .
C34 C 0.4111(4) 0.8707(4) 0.4723(3) 0.123(6) Uani 1 1 d D . .
H34A H 0.4348 0.8870 0.4824 0.148 Uiso 1 1 calc R U .
H34B H 0.4161 0.8622 0.4524 0.148 Uiso 1 1 calc R U .
C44 C 0.5700(3) 0.9218(3) 0.5686(3) 0.105(5) Uani 1 1 d D . .
H44A H 0.5547 0.9193 0.5503 0.126 Uiso 1 1 calc R U .
H44B H 0.5746 0.9442 0.5798 0.126 Uiso 1 1 calc R U .
C32 C 0.4503(4) 1.0215(4) 0.5271(4) 0.125(5) Uani 1 1 d . . .
H32A H 0.4375 1.0267 0.5438 0.149 Uiso 1 1 calc R U .
H32B H 0.4319 1.0048 0.5120 0.149 Uiso 1 1 calc R U .
C31 C 0.4692(4) 1.0045(4) 0.5400(4) 0.128(6) Uani 1 1 d . . .
H31A H 0.4876 1.0217 0.5549 0.153 Uiso 1 1 calc R U .
H31B H 0.4826 1.0004 0.5230 0.153 Uiso 1 1 calc R U .
C35 C 0.3920(4) 0.8916(4) 0.4659(4) 0.123(5) Uani 1 1 d D . .
H35A H 0.3844 0.8973 0.4859 0.147 Uiso 1 1 calc R U .
H35B H 0.3696 0.8759 0.4538 0.147 Uiso 1 1 calc R U .
C40 C 0.5519(4) 0.8483(5) 0.4674(4) 0.180(9) Uani 1 1 d D . .
H40A H 0.5645 0.8692 0.4529 0.216 Uiso 1 1 calc R U .
H40B H 0.5645 0.8555 0.4877 0.216 Uiso 1 1 calc R U .
C45 C 0.6040(5) 0.9270(7) 0.5578(6) 0.250 Uiso 1 1 d D U .
H45A H 0.5987 0.9107 0.5396 0.300 Uiso 1 1 calc R U .
H45B H 0.6136 0.9177 0.5742 0.300 Uiso 1 1 calc R U .
C33 C 0.4784(5) 1.0588(4) 0.5100(5) 0.188(9) Uani 1 1 d . . .
H33A H 0.4650 1.0701 0.5013 0.282 Uiso 1 1 calc R U .
H33B H 0.4964 1.0754 0.5250 0.282 Uiso 1 1 calc R U .
H33C H 0.4908 1.0536 0.4933 0.282 Uiso 1 1 calc R U .
C36 C 0.4150(6) 0.9273(5) 0.4479(5) 0.173(8) Uani 1 1 d . . .
H36A H 0.4371 0.9430 0.4604 0.208 Uiso 1 1 calc R U .
H36B H 0.4232 0.9215 0.4283 0.208 Uiso 1 1 calc R U .
C37 C 0.3981(8) 0.9477(6) 0.4406(6) 0.234(14) Uani 1 1 d . . .
H37A H 0.3854 0.9496 0.4592 0.280 Uiso 1 1 calc R U .
H37B H 0.3797 0.9351 0.4241 0.280 Uiso 1 1 calc R U .
C46 C 0.6383(9) 0.9681(8) 0.5475(7) 0.250 Uiso 1 1 d . U .
H46A H 0.6376 0.9889 0.5574 0.300 Uiso 1 1 calc R U .
H46B H 0.6628 0.9708 0.5490 0.300 Uiso 1 1 calc R U .
C38 C 0.4246(11) 0.9835(9) 0.4302(8) 0.38(3) Uani 1 1 d . . .
H38A H 0.4123 0.9973 0.4252 0.563 Uiso 1 1 calc R U .
H38B H 0.4426 0.9962 0.4466 0.563 Uiso 1 1 calc R U .
H38C H 0.4369 0.9816 0.4116 0.563 Uiso 1 1 calc R U .
C47 C 0.6239(8) 0.9599(8) 0.5195(7) 0.250 Uiso 1 1 d . U .
H47A H 0.6013 0.9613 0.5177 0.300 Uiso 1 1 calc R U .
H47B H 0.6195 0.9359 0.5122 0.300 Uiso 1 1 calc R U .
C48 C 0.6628(8) 0.9980(7) 0.5004(6) 0.250 Uiso 1 1 d . U .
H48A H 0.6580 0.9974 0.4781 0.375 Uiso 1 1 calc R U .
H48B H 0.6667 1.0210 0.5091 0.375 Uiso 1 1 calc R U .
H48C H 0.6847 0.9960 0.5037 0.375 Uiso 1 1 calc R U .
C41 C 0.5530(8) 0.8178(8) 0.4555(8) 0.250 Uiso 1 1 d . U .
H41A H 0.5345 0.8052 0.4391 0.300 Uiso 1 1 calc R U .
H41B H 0.5498 0.8002 0.4720 0.300 Uiso 1 1 calc R U .
C42 C 0.6019(8) 0.8420(8) 0.4390(7) 0.250 Uiso 1 1 d . U .
H42A H 0.6017 0.8400 0.4161 0.300 Uiso 1 1 calc R U .
H42B H 0.6153 0.8681 0.4449 0.300 Uiso 1 1 calc R U .
C43 C 0.6203(8) 0.8188(8) 0.4557(6) 0.250 Uiso 1 1 d . U .
H43A H 0.6456 0.8291 0.4488 0.375 Uiso 1 1 calc R U .
H43B H 0.6197 0.8209 0.4784 0.375 Uiso 1 1 calc R U .
H43C H 0.6063 0.7931 0.4497 0.375 Uiso 1 1 calc R U .
Cl2 Cl 0.3333 0.6667 0.57439(12) 0.0820(15) Uiso 1 3 d S . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O6 Mn3 O10 91.2(4) . 2_665
O6 Mn3 O5 84.9(3) . .
O10 Mn3 O5 175.5(3) 2_665 .
O6 Mn3 O11 176.1(3) . 2_665
O10 Mn3 O11 85.7(3) 2_665 2_665
O5 Mn3 O11 98.1(3) . 2_665
O6 Mn3 O3O 90.4(3) . .
O10 Mn3 O3O 90.5(3) 2_665 .
O5 Mn3 O3O 91.8(3) . .
O11 Mn3 O3O 92.0(3) 2_665 .
O6 Mn3 Cl1I 88.0(2) . .
O10 Mn3 Cl1I 88.1(2) 2_665 .
O5 Mn3 Cl1I 89.4(2) . .
O11 Mn3 Cl1I 89.6(2) 2_665 .
O3O Mn3 Cl1I 177.9(3) . .
O2 Mn1 O12 172.4(4) . 27_556
O2 Mn1 O3 77.8(3) . .
O12 Mn1 O3 97.9(3) 27_556 .
O2 Mn1 O11 103.1(3) . 27_556
O12 Mn1 O11 80.6(3) 27_556 27_556
O3 Mn1 O11 175.3(3) . 27_556
O2 Mn1 O1O 93.2(4) . .
O12 Mn1 O1O 93.2(3) 27_556 .
O3 Mn1 O1O 91.7(4) . .
O11 Mn1 O1O 92.8(4) 27_556 .
O2 Mn1 O1I 84.2(4) . .
O12 Mn1 O1I 89.8(3) 27_556 .
O3 Mn1 O1I 93.2(3) . .
O11 Mn1 O1I 82.4(3) 27_556 .
O1O Mn1 O1I 173.9(4) . .
O2 Mn2 O4 172.9(4) 27_556 .
O2 Mn2 O5 102.6(3) 27_556 .
O4 Mn2 O5 81.5(3) . .
O2 Mn2 O1 78.1(3) 27_556 27_556
O4 Mn2 O1 97.4(3) . 27_556
O5 Mn2 O1 175.7(3) . 27_556
O2 Mn2 O2O 94.5(4) 27_556 .
O4 Mn2 O2O 91.0(3) . .
O5 Mn2 O2O 93.2(4) . .
O1 Mn2 O2O 91.0(4) 27_556 .
O2 Mn2 O2I 84.6(4) 27_556 .
O4 Mn2 O2I 90.2(3) . .
O5 Mn2 O2I 82.8(3) . .
O1 Mn2 O2I 93.0(3) 27_556 .
O2O Mn2 O2I 175.7(4) . .
O8 Mn4 O8 95.1(5) . 2_665
O8 Mn4 O7 74.0(3) . .
O8 Mn4 O7 129.0(3) 2_665 .
O8 Mn4 O9 128.8(3) . 2_665
O8 Mn4 O9 73.7(3) 2_665 2_665
O7 Mn4 O9 75.8(3) . 2_665
O8 Mn4 Cl1I 129.8(3) . .
O8 Mn4 Cl1I 129.4(3) 2_665 .
O7 Mn4 Cl1I 90.0(2) . .
O9 Mn4 Cl1I 90.1(2) 2_665 .
O8 Mn4 Cl2 78.1(2) . .
O8 Mn4 Cl2 78.0(2) 2_665 .
O7 Mn4 Cl2 142.2(2) . .
O9 Mn4 Cl2 141.9(2) 2_665 .
Cl1I Mn4 Cl2 88.62(12) . .
Mn4 Cl1I Mn3 111.22(12) . .
C10 O4 Mn2 110.7(7) . .
C25 O11 Mn3 110.8(8) . 3_565
C25 O11 Mn1 107.4(8) . 26_456
Mn3 O11 Mn1 141.7(4) 3_565 26_456
C26 O12 Mn1 111.1(7) . 26_456
C12 O6 Mn3 114.2(7) . .
C5 O3 Mn1 111.0(6) . .
C11 O5 Mn3 109.6(8) . .
C11 O5 Mn2 107.9(8) . .
Mn3 O5 Mn2 142.5(4) . .
C19 O9 Mn4 112.7(7) . 3_565
C3 O1 Mn2 109.3(7) . 26_456
C17 O7 Mn4 109.1(7) . .
C4 O2 Mn1 115.3(8) . .
C4 O2 Mn2 112.6(7) . 26_456
Mn1 O2 Mn2 131.3(4) . 26_456
C24 O10 Mn3 111.5(7) . 3_565
O4 C10 C11 119.2(12) . .
O4 C10 C9 122.5(13) . .
C11 C10 C9 118.2(12) . .
C18 O8 Mn4 116.7(7) . .
C18 O8 Mn4 115.7(7) . 3_565
Mn4 O8 Mn4 119.5(4) . 3_565
C25 C26 O12 117.1(11) . .
C25 C26 C27 124.6(12) . .
O12 C26 C27 118.3(12) . .
C16 C15 C20 122.7(11) . .
C16 C15 H15 118.6 . .
C20 C15 H15 118.6 . .
C22 C27 C26 113.5(12) . .
C22 C27 C28 124.5(11) . .
C26 C27 C28 121.9(12) . .
C1 C2 C3 114.9(10) . .
C1 C2 C28 126.3(11) . .
C3 C2 C28 118.9(11) . .
C19 C20 C15 120.3(12) . .
C19 C20 C21 117.7(13) . .
C15 C20 C21 122.0(12) . .
C20 C19 C18 118.6(12) . .
C20 C19 O9 126.9(12) . .
C18 C19 O9 114.3(11) . .
O2 C4 C3 120.4(11) . .
O2 C4 C5 117.3(11) . .
C3 C4 C5 122.2(11) . .
O6 C12 C13 127.1(12) . .
O6 C12 C11 113.1(11) . .
C13 C12 C11 119.7(12) . .
C8 C9 C10 120.6(12) . .
C8 C9 C7 121.8(11) . .
C10 C9 C7 117.5(12) . .
C12 C13 C8 117.8(11) . .
C12 C13 C14 119.7(12) . .
C8 C13 C14 122.3(11) . .
C18 C17 O7 119.3(11) . .
C18 C17 C16 119.5(12) . .
O7 C17 C16 121.2(12) . .
C29 C7 C9 113.9(10) . .
C29 C7 C6 111.4(9) . .
C9 C7 C6 110.9(8) . .
C29 C7 H7 106.7 . .
C9 C7 H7 106.7 . .
C6 C7 H7 106.7 . .
C23 C22 C27 125.1(11) . .
C23 C22 H22 117.4 . .
C27 C22 H22 117.4 . .
C15 C16 C17 114.9(11) . .
C15 C16 C14 125.9(11) . .
C17 C16 C14 119.2(11) . .
C2 C1 C6 126.6(11) . .
C2 C1 H1 116.7 . .
C6 C1 H1 116.7 . .
O11 C25 C26 123.6(13) . .
O11 C25 C24 116.1(12) . .
C26 C25 C24 120.0(13) . .
O1 C3 C4 118.9(11) . .
O1 C3 C2 120.6(11) . .
C4 C3 C2 120.5(11) . .
C13 C14 C16 109.6(8) . .
C13 C14 C34 111.7(11) . .
C16 C14 C34 113.5(11) . .
C13 C14 H14 107.3 . .
C16 C14 H14 107.3 . .
C34 C14 H14 107.3 . .
C9 C8 C13 122.1(12) . .
C9 C8 H8 118.9 . .
C13 C8 H8 118.9 . .
C2 C28 C44 112.7(9) . .
C2 C28 C27 109.0(8) . .
C44 C28 C27 111.8(10) . .
C2 C28 H28 107.7 . .
C44 C28 H28 107.7 . .
C27 C28 H28 107.7 . .
O5 C11 C10 120.6(13) . .
O5 C11 C12 118.1(11) . .
C10 C11 C12 121.3(12) . .
O3 C5 C6 122.5(10) . .
O3 C5 C4 117.5(10) . .
C6 C5 C4 120.0(11) . .
C23 C21 C39 112.1(10) . .
C23 C21 C20 110.5(8) . .
C39 C21 C20 114.3(11) . .
C23 C21 H21 106.4 . .
C39 C21 H21 106.4 . .
C20 C21 H21 106.4 . .
O10 C24 C23 126.5(13) . .
O10 C24 C25 115.7(11) . .
C23 C24 C25 117.8(13) . .
C1 C6 C5 115.7(11) . .
C1 C6 C7 123.9(11) . .
C5 C6 C7 120.3(10) . .
C30 C29 C7 113.3(9) . .
C30 C29 H29A 108.9 . .
C7 C29 H29A 108.9 . .
C30 C29 H29B 108.9 . .
C7 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C22 C23 C24 118.8(12) . .
C22 C23 C21 123.3(12) . .
C24 C23 C21 117.4(12) . .
C17 C18 C19 123.9(12) . .
C17 C18 O8 116.6(11) . .
C19 C18 O8 119.4(11) . .
C31 C30 C29 115.3(10) . .
C31 C30 H30A 108.4 . .
C29 C30 H30A 108.4 . .
C31 C30 H30B 108.4 . .
C29 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
C40 C39 C21 114.7(13) . .
C40 C39 H39A 108.6 . .
C21 C39 H39A 108.6 . .
C40 C39 H39B 108.6 . .
C21 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C35 C34 C14 111.9(11) . .
C35 C34 H34A 109.2 . .
C14 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C14 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C45 C44 C28 116.7(12) . .
C45 C44 H44A 108.1 . .
C28 C44 H44A 108.1 . .
C45 C44 H44B 108.1 . .
C28 C44 H44B 108.1 . .
H44A C44 H44B 107.3 . .
C31 C32 C33 110.5(13) . .
C31 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C32 C31 C30 116.3(12) . .
C32 C31 H31A 108.2 . .
C30 C31 H31A 108.2 . .
C32 C31 H31B 108.2 . .
C30 C31 H31B 108.2 . .
H31A C31 H31B 107.4 . .
C34 C35 C36 114.3(13) . .
C34 C35 H35A 108.7 . .
C36 C35 H35A 108.7 . .
C34 C35 H35B 108.7 . .
C36 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C41 C40 C39 109.2(19) . .
C41 C40 H40A 109.8 . .
C39 C40 H40A 109.8 . .
C41 C40 H40B 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
C44 C45 C46 122(2) . .
C44 C45 H45A 106.8 . .
C46 C45 H45A 106.8 . .
C44 C45 H45B 106.8 . .
C46 C45 H45B 106.8 . .
H45A C45 H45B 106.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37 C36 C35 116.8(17) . .
C37 C36 H36A 108.1 . .
C35 C36 H36A 108.1 . .
C37 C36 H36B 108.1 . .
C35 C36 H36B 108.1 . .
H36A C36 H36B 107.3 . .
C36 C37 C38 111(2) . .
C36 C37 H37A 109.5 . .
C38 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C47 C46 C45 86(2) . .
C47 C46 H46A 114.4 . .
C45 C46 H46A 114.4 . .
C47 C46 H46B 114.4 . .
C45 C46 H46B 114.4 . .
H46A C46 H46B 111.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C46 C47 C48 95(2) . .
C46 C47 H47A 112.8 . .
C48 C47 H47A 112.8 . .
C46 C47 H47B 112.8 . .
C48 C47 H47B 112.8 . .
H47A C47 H47B 110.2 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C40 C41 C42 100(2) . .
C40 C41 H41A 111.9 . .
C42 C41 H41A 111.9 . .
C40 C41 H41B 111.9 . .
C42 C41 H41B 111.9 . .
H41A C41 H41B 109.6 . .
C43 C42 C41 103(2) . .
C43 C42 H42A 111.2 . .
C41 C42 H42A 111.2 . .
C43 C42 H42B 111.3 . .
C41 C42 H42B 111.2 . .
H42A C42 H42B 109.2 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Mn4 Cl2 Mn4 83.12(14) . 2_665
Mn4 Cl2 Mn4 83.12(14) . 3_565
Mn4 Cl2 Mn4 83.11(14) 2_665 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn3 O6 1.899(8) .
Mn3 O10 1.905(8) 2_665
Mn3 O5 1.936(8) .
Mn3 O11 1.943(8) 2_665
Mn3 O3O 2.216(8) .
Mn3 Cl1I 2.805(3) .
Mn1 O2 2.070(8) .
Mn1 O12 2.089(7) 27_556
Mn1 O3 2.168(8) .
Mn1 O11 2.175(8) 27_556
Mn1 O1O 2.227(11) .
Mn1 O1I 2.423(11) .
Mn2 O2 2.072(8) 27_556
Mn2 O4 2.079(7) .
Mn2 O5 2.176(8) .
Mn2 O1 2.187(8) 27_556
Mn2 O2O 2.232(12) .
Mn2 O2I 2.474(11) .
Mn4 O8 2.095(8) .
Mn4 O8 2.100(8) 2_665
Mn4 O7 2.277(8) .
Mn4 O9 2.289(8) 2_665
Mn4 Cl1I 2.452(4) .
Mn4 Cl2 2.732(4) .
O4 C10 1.394(13) .
O11 C25 1.341(13) .
O11 Mn3 1.943(8) 3_565
O11 Mn1 2.175(8) 26_456
O12 C26 1.406(13) .
O12 Mn1 2.089(7) 26_456
O6 C12 1.355(13) .
O3 C5 1.362(13) .
O5 C11 1.372(13) .
O9 C19 1.401(14) .
O9 Mn4 2.289(8) 3_565
O1 C3 1.345(13) .
O1 Mn2 2.187(8) 26_456
O7 C17 1.426(14) .
O2 C4 1.343(13) .
O2 Mn2 2.071(8) 26_456
O10 C24 1.359(14) .
O10 Mn3 1.905(8) 3_565
C10 C11 1.400(16) .
C10 C9 1.424(16) .
O8 C18 1.423(14) .
O8 Mn4 2.100(8) 3_565
C26 C25 1.371(15) .
C26 C27 1.411(15) .
C15 C16 1.353(15) .
C15 C20 1.385(16) .
C15 H15 0.9500 .
C27 C22 1.406(16) .
C27 C28 1.524(16) .
C2 C1 1.394(15) .
C2 C3 1.451(15) .
C2 C28 1.482(15) .
C20 C19 1.343(16) .
C20 C21 1.570(16) .
C19 C18 1.360(15) .
C4 C3 1.354(15) .
C4 C5 1.417(15) .
C12 C13 1.385(16) .
C12 C11 1.412(16) .
C9 C8 1.327(15) .
C9 C7 1.526(17) .
C13 C8 1.455(17) .
C13 C14 1.515(17) .
C17 C18 1.300(15) .
C17 C16 1.481(16) .
C7 C29 1.512(8) .
C7 C6 1.529(15) .
C7 H7 1.0000 .
C22 C23 1.400(16) .
C22 H22 0.9500 .
C16 C14 1.531(16) .
C1 C6 1.402(15) .
C1 H1 0.9500 .
C25 C24 1.434(17) .
C14 C34 1.536(9) .
C14 H14 1.0000 .
C8 H8 0.9500 .
C28 C44 1.521(9) .
C28 H28 1.0000 .
C5 C6 1.409(15) .
C21 C23 1.534(17) .
C21 C39 1.535(9) .
C21 H21 1.0000 .
C24 C23 1.414(16) .
C29 C30 1.503(14) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.490(15) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C39 C40 1.44(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C34 C35 1.496(18) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 C45 1.42(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C32 C31 1.428(18) .
C32 C33 1.601(18) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C35 C36 1.536(19) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C40 C41 1.41(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C45 C46 1.68(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C36 C37 1.40(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.43(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C46 C47 1.32(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C47 C48 1.83(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C41 C42 1.93(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.69(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
Cl2 Mn4 2.732(4) 2_665
Cl2 Mn4 2.732(4) 3_565
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
O10 Mn3 O6 C12 179.8(7) 2_665
O5 Mn3 O6 C12 -2.5(7) .
O3O Mn3 O6 C12 89.3(7) .
Cl1I Mn3 O6 C12 -92.1(6) .
Mn2 O4 C10 C11 -4.0(11) .
Mn2 O4 C10 C9 178.3(8) .
Mn1 O12 C26 C25 4.4(11) 26_456
Mn1 O12 C26 C27 -175.7(7) 26_456
C25 C26 C27 C22 2.6(16) .
O12 C26 C27 C22 -177.3(9) .
C25 C26 C27 C28 -179.8(10) .
O12 C26 C27 C28 0.3(15) .
C16 C15 C20 C19 2.0(18) .
C16 C15 C20 C21 -175.4(10) .
C15 C20 C19 C18 -3.0(17) .
C21 C20 C19 C18 174.6(10) .
C15 C20 C19 O9 -178.1(10) .
C21 C20 C19 O9 -0.6(17) .
Mn4 O9 C19 C20 160.4(10) 3_565
Mn4 O9 C19 C18 -14.9(12) 3_565
Mn1 O2 C4 C3 174.8(9) .
Mn2 O2 C4 C3 3.8(14) 26_456
Mn1 O2 C4 C5 -3.8(13) .
Mn2 O2 C4 C5 -174.8(8) 26_456
Mn3 O6 C12 C13 179.4(9) .
Mn3 O6 C12 C11 3.1(11) .
O4 C10 C9 C8 174.8(9) .
C11 C10 C9 C8 -3.0(15) .
O4 C10 C9 C7 -3.2(14) .
C11 C10 C9 C7 179.0(9) .
O6 C12 C13 C8 -177.6(10) .
C11 C12 C13 C8 -1.6(16) .
O6 C12 C13 C14 -2.5(16) .
C11 C12 C13 C14 173.5(10) .
Mn4 O7 C17 C18 15.9(13) .
Mn4 O7 C17 C16 -161.5(8) .
C8 C9 C7 C29 38.9(14) .
C10 C9 C7 C29 -143.1(10) .
C8 C9 C7 C6 -87.6(12) .
C10 C9 C7 C6 90.4(12) .
C26 C27 C22 C23 -3.4(16) .
C28 C27 C22 C23 179.0(10) .
C20 C15 C16 C17 -1.7(16) .
C20 C15 C16 C14 176.8(11) .
C18 C17 C16 C15 2.6(16) .
O7 C17 C16 C15 -180.0(10) .
C18 C17 C16 C14 -176.0(11) .
O7 C17 C16 C14 1.4(16) .
C3 C2 C1 C6 -0.5(17) .
C28 C2 C1 C6 -180.0(11) .
Mn3 O11 C25 C26 -178.4(8) 3_565
Mn1 O11 C25 C26 3.7(12) 26_456
Mn3 O11 C25 C24 -3.9(11) 3_565
Mn1 O11 C25 C24 178.1(7) 26_456
O12 C26 C25 O11 -5.8(15) .
C27 C26 C25 O11 174.3(10) .
O12 C26 C25 C24 180.0(9) .
C27 C26 C25 C24 0.0(17) .
Mn2 O1 C3 C4 -8.0(12) 26_456
Mn2 O1 C3 C2 170.9(8) 26_456
O2 C4 C3 O1 3.3(17) .
C5 C4 C3 O1 -178.2(10) .
O2 C4 C3 C2 -175.6(10) .
C5 C4 C3 C2 2.9(17) .
C1 C2 C3 O1 -179.6(10) .
C28 C2 C3 O1 -0.1(15) .
C1 C2 C3 C4 -0.7(16) .
C28 C2 C3 C4 178.7(10) .
C12 C13 C14 C16 -92.9(13) .
C8 C13 C14 C16 82.0(13) .
C12 C13 C14 C34 140.5(12) .
C8 C13 C14 C34 -44.7(15) .
C15 C16 C14 C13 -98.5(13) .
C17 C16 C14 C13 80.0(13) .
C15 C16 C14 C34 27.1(17) .
C17 C16 C14 C34 -154.4(11) .
C10 C9 C8 C13 3.9(16) .
C7 C9 C8 C13 -178.1(9) .
C12 C13 C8 C9 -1.6(16) .
C14 C13 C8 C9 -176.6(10) .
C1 C2 C28 C44 32.9(16) .
C3 C2 C28 C44 -146.4(11) .
C1 C2 C28 C27 -91.8(13) .
C3 C2 C28 C27 88.8(12) .
C22 C27 C28 C2 87.4(12) .
C26 C27 C28 C2 -90.0(13) .
C22 C27 C28 C44 -37.9(15) .
C26 C27 C28 C44 144.7(10) .
Mn3 O5 C11 C10 179.0(8) .
Mn2 O5 C11 C10 -0.5(11) .
Mn3 O5 C11 C12 0.1(11) .
Mn2 O5 C11 C12 -179.4(8) .
O4 C10 C11 O5 3.1(15) .
C9 C10 C11 O5 -179.0(9) .
O4 C10 C11 C12 -178.0(9) .
C9 C10 C11 C12 -0.2(16) .
O6 C12 C11 O5 -2.1(14) .
C13 C12 C11 O5 -178.7(9) .
O6 C12 C11 C10 179.0(9) .
C13 C12 C11 C10 2.4(16) .
Mn1 O3 C5 C6 -169.4(8) .
Mn1 O3 C5 C4 9.8(12) .
O2 C4 C5 O3 -4.5(15) .
C3 C4 C5 O3 177.0(10) .
O2 C4 C5 C6 174.7(10) .
C3 C4 C5 C6 -3.8(17) .
C19 C20 C21 C23 -81.1(14) .
C15 C20 C21 C23 96.4(13) .
C19 C20 C21 C39 151.2(12) .
C15 C20 C21 C39 -31.3(17) .
Mn3 O10 C24 C23 178.7(9) 3_565
Mn3 O10 C24 C25 -2.6(11) 3_565
O11 C25 C24 O10 4.5(14) .
C26 C25 C24 O10 179.1(9) .
O11 C25 C24 C23 -176.7(9) .
C26 C25 C24 C23 -2.1(15) .
C2 C1 C6 C5 -0.3(18) .
C2 C1 C6 C7 -175.9(11) .
O3 C5 C6 C1 -178.4(10) .
C4 C5 C6 C1 2.4(16) .
O3 C5 C6 C7 -2.7(16) .
C4 C5 C6 C7 178.2(10) .
C29 C7 C6 C1 -38.9(16) .
C9 C7 C6 C1 89.1(13) .
C29 C7 C6 C5 145.7(11) .
C9 C7 C6 C5 -86.3(13) .
C9 C7 C29 C30 63.5(14) .
C6 C7 C29 C30 -170.2(11) .
C27 C22 C23 C24 1.6(16) .
C27 C22 C23 C21 173.9(10) .
O10 C24 C23 C22 179.9(10) .
C25 C24 C23 C22 1.3(15) .
O10 C24 C23 C21 7.2(16) .
C25 C24 C23 C21 -171.5(9) .
C39 C21 C23 C22 46.6(15) .
C20 C21 C23 C22 -82.2(13) .
C39 C21 C23 C24 -141.0(12) .
C20 C21 C23 C24 90.2(13) .
O7 C17 C18 C19 178.6(10) .
C16 C17 C18 C19 -4.0(19) .
O7 C17 C18 O8 -2.1(16) .
C16 C17 C18 O8 175.3(10) .
C20 C19 C18 C17 4.1(19) .
O9 C19 C18 C17 179.9(11) .
C20 C19 C18 O8 -175.1(10) .
O9 C19 C18 O8 0.6(15) .
Mn4 O8 C18 C17 -14.9(13) .
Mn4 O8 C18 C17 -163.6(9) 3_565
Mn4 O8 C18 C19 164.4(8) .
Mn4 O8 C18 C19 15.7(13) 3_565
C7 C29 C30 C31 171.9(13) .
C23 C21 C39 C40 57.2(18) .
C20 C21 C39 C40 -176.0(14) .
C13 C14 C34 C35 -66.7(16) .
C16 C14 C34 C35 168.8(12) .
C2 C28 C44 C45 169.2(17) .
C27 C28 C44 C45 -68(2) .
C33 C32 C31 C30 -179.1(15) .
C29 C30 C31 C32 177.9(14) .
C14 C34 C35 C36 173.6(15) .
C21 C39 C40 C41 60(2) .
C28 C44 C45 C46 -154(2) .
C34 C35 C36 C37 179(2) .
C35 C36 C37 C38 167(2) .
C44 C45 C46 C47 -90(3) .
C45 C46 C47 C48 -168.5(19) .
C39 C40 C41 C42 159.8(15) .
