#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315482.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_4315482
loop_
_publ_author_name
'Constantinos C. Stoumpos'
'Ross Inglis'
'Olivier Roubeau'
'Harikleia Sartzi'
'Alexandros A. Kitos'
'Constantinos J. Milios'
'Guillem Aromí'
'Anastasios J. Tasiopoulos'
'Vasilios Nastopoulos'
'Euan K. Brechin'
'Spyros P. Perlepes'
_publ_section_title
;
 Rare Oxidation-State Combinations and Unusual Structural Motifs in
 Hexanuclear Mn Complexes Using 2-Pyridyloximate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4388
_journal_page_last               4390
_journal_paper_doi               10.1021/ic100089y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C86 H64 Mn6 N10 O20), 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C172 H134 Cl2 Mn12 N20 O51'
_chemical_formula_weight         4027.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.530(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.935(2)
_cell_length_b                   17.041(2)
_cell_length_c                   25.320(3)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      2.50
_cell_volume                     8564.7(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80193
_diffrn_reflns_theta_full        31.16
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         21302
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+3.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                14676
_reflns_number_total             21302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100089y_si_003.cif
_cod_data_source_block           ak160b
_cod_database_code               4315482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.219189(18) 0.70509(2) 0.497521(15) 0.03035(9) Uani 1 1 d . . .
Mn2 Mn 0.337831(18) 0.62948(2) 0.441038(15) 0.02975(9) Uani 1 1 d . . .
Mn3 Mn 0.093308(18) 0.54087(2) 0.290303(14) 0.02882(9) Uani 1 1 d . . .
Mn4 Mn 0.263190(18) 0.54654(2) 0.320505(14) 0.02784(8) Uani 1 1 d . . .
Mn5 Mn 0.191430(18) 0.69126(2) 0.362953(15) 0.02953(9) Uani 1 1 d . . .
Mn6 Mn 0.193397(19) 0.52943(2) 0.424365(15) 0.03181(9) Uani 1 1 d . . .
O1 O 0.36413(9) 0.65487(11) 0.52577(7) 0.0378(4) Uani 1 1 d . . .
O2 O 0.20044(9) 0.53941(11) 0.23704(7) 0.0356(4) Uani 1 1 d . . .
O3 O 0.29374(8) 0.66299(10) 0.35285(7) 0.0302(4) Uani 1 1 d . . .
O4 O 0.29714(9) 0.75364(12) 0.28513(8) 0.0391(4) Uani 1 1 d D . .
H4 H 0.2606(11) 0.7670(18) 0.2909(13) 0.047 Uiso 1 1 d D . .
O5 O 0.29326(8) 0.51437(10) 0.40971(7) 0.0303(4) Uani 1 1 d . . .
O6 O 0.34066(10) 0.41591(12) 0.47405(7) 0.0416(5) Uani 1 1 d D . .
H6 H 0.3126(14) 0.4398(18) 0.4864(13) 0.050 Uiso 1 1 d D . .
O7 O 0.23126(8) 0.65282(10) 0.43685(6) 0.0295(4) Uani 1 1 d . . .
O8 O 0.17176(8) 0.58249(10) 0.34053(6) 0.0291(4) Uani 1 1 d . . .
O9 O 0.12226(9) 0.72606(12) 0.46941(7) 0.0388(4) Uani 1 1 d . . .
O10 O 0.10102(9) 0.72698(12) 0.37676(7) 0.0393(4) Uani 1 1 d . . .
O11 O 0.20959(10) 0.60130(12) 0.54337(8) 0.0410(4) Uani 1 1 d . . .
O12 O 0.24589(9) 0.49646(12) 0.50892(7) 0.0394(4) Uani 1 1 d . . .
O13 O 0.23972(10) 0.81860(11) 0.46920(8) 0.0414(4) Uani 1 1 d . . .
O14 O 0.22887(9) 0.80045(11) 0.37914(7) 0.0377(4) Uani 1 1 d . . .
O15 O 0.06591(9) 0.65696(11) 0.24989(7) 0.0385(4) Uani 1 1 d . . .
O16 O 0.15837(9) 0.73021(11) 0.28733(7) 0.0370(4) Uani 1 1 d . . .
O17 O 0.03049(9) 0.55479(12) 0.33168(7) 0.0397(4) Uani 1 1 d . . .
O18 O 0.09256(9) 0.55085(12) 0.42158(7) 0.0408(4) Uani 1 1 d . . .
O19 O 0.11625(10) 0.42017(11) 0.31431(8) 0.0430(5) Uani 1 1 d . . .
O20 O 0.17060(11) 0.41155(12) 0.40532(8) 0.0476(5) Uani 1 1 d . . .
N1 N 0.22501(11) 0.76177(13) 0.56988(8) 0.0338(5) Uani 1 1 d . . .
N2 N 0.32070(10) 0.69666(13) 0.54177(8) 0.0324(5) Uani 1 1 d . . .
N3 N 0.45475(14) 0.7812(2) 0.61551(12) 0.0678(9) Uani 1 1 d . . .
N4 N 0.01632(10) 0.49180(13) 0.22676(8) 0.0341(5) Uani 1 1 d . . .
N5 N 0.13667(11) 0.52400(13) 0.22860(8) 0.0322(5) Uani 1 1 d . . .
N6 N 0.07162(12) 0.52939(16) 0.08145(9) 0.0452(6) Uani 1 1 d . . .
N25 N 0.39039(11) 0.74020(14) 0.42937(9) 0.0378(5) Uani 1 1 d . . .
N26 N 0.35341(11) 0.58075(14) 0.29408(9) 0.0357(5) Uani 1 1 d . . .
N27 N 0.42094(11) 0.55234(14) 0.43491(9) 0.0369(5) Uani 1 1 d . . .
N28 N 0.28458(11) 0.41715(13) 0.32393(8) 0.0343(5) Uani 1 1 d . . .
C1 C 0.17232(14) 0.78773(16) 0.58375(11) 0.0372(6) Uani 1 1 d . . .
H1A H 0.1282 0.7816 0.5581 0.045 Uiso 1 1 calc R . .
C2 C 0.18038(16) 0.82330(17) 0.63438(12) 0.0427(6) Uani 1 1 d . . .
H2A H 0.1423 0.8409 0.6437 0.051 Uiso 1 1 calc R . .
C3 C 0.24401(17) 0.8329(2) 0.67104(12) 0.0510(8) Uani 1 1 d . . .
H3A H 0.2503 0.8577 0.7059 0.061 Uiso 1 1 calc R . .
C4 C 0.29905(16) 0.80643(19) 0.65721(12) 0.0482(7) Uani 1 1 d . . .
H4A H 0.3434 0.8133 0.6821 0.058 Uiso 1 1 calc R . .
C5 C 0.28828(13) 0.76991(16) 0.60653(10) 0.0362(6) Uani 1 1 d . . .
C6 C 0.34137(13) 0.73317(17) 0.58964(10) 0.0360(6) Uani 1 1 d . . .
C7 C 0.41293(14) 0.73182(18) 0.62716(11) 0.0415(7) Uani 1 1 d . . .
C8 C 0.43176(17) 0.6817(2) 0.67223(14) 0.0597(9) Uani 1 1 d . . .
H8A H 0.3997 0.6477 0.6797 0.072 Uiso 1 1 calc R . .
C9 C 0.49829(19) 0.6819(2) 0.70640(16) 0.0688(11) Uani 1 1 d . . .
H9A H 0.5127 0.6477 0.7376 0.083 Uiso 1 1 calc R . .
C10 C 0.54224(17) 0.7315(3) 0.69452(14) 0.0656(11) Uani 1 1 d . . .
H10A H 0.5882 0.7326 0.7170 0.079 Uiso 1 1 calc R . .
C11 C 0.51971(18) 0.7795(3) 0.65021(17) 0.0802(13) Uani 1 1 d . . .
H11A H 0.5511 0.8145 0.6426 0.096 Uiso 1 1 calc R . .
C12 C -0.04054(13) 0.46276(17) 0.23251(11) 0.0409(6) Uani 1 1 d . . .
H12A H -0.0478 0.4671 0.2676 0.049 Uiso 1 1 calc R . .
C13 C -0.08905(14) 0.42658(18) 0.18903(12) 0.0428(7) Uani 1 1 d . . .
H13A H -0.1286 0.4055 0.1943 0.051 Uiso 1 1 calc R . .
C14 C -0.07916(14) 0.42168(17) 0.13813(11) 0.0418(6) Uani 1 1 d . . .
H14A H -0.1127 0.3991 0.1073 0.050 Uiso 1 1 calc R . .
C15 C -0.01989(14) 0.44993(17) 0.13192(11) 0.0401(6) Uani 1 1 d . . .
H15A H -0.0123 0.4466 0.0969 0.048 Uiso 1 1 calc R . .
C16 C 0.02831(13) 0.48316(15) 0.17738(10) 0.0332(5) Uani 1 1 d . . .
C17 C 0.09714(13) 0.50472(16) 0.17866(10) 0.0336(5) Uani 1 1 d . . .
C18 C 0.11899(14) 0.50432(16) 0.12815(10) 0.0373(6) Uani 1 1 d . . .
C19 C 0.18340(15) 0.48202(18) 0.12905(11) 0.0422(6) Uani 1 1 d . . .
H19A H 0.2157 0.4649 0.1627 0.051 Uiso 1 1 calc R . .
C20 C 0.19951(17) 0.4853(2) 0.07981(13) 0.0525(8) Uani 1 1 d . . .
H20A H 0.2429 0.4701 0.0790 0.063 Uiso 1 1 calc R . .
C21 C 0.15102(18) 0.5113(2) 0.03217(12) 0.0595(9) Uani 1 1 d . . .
H21A H 0.1605 0.5144 -0.0021 0.071 Uiso 1 1 calc R . .
C22 C 0.08878(17) 0.5326(2) 0.03491(12) 0.0544(8) Uani 1 1 d . . .
H22A H 0.0560 0.5506 0.0018 0.065 Uiso 1 1 calc R . .
C23 C 0.42871(14) 0.78638(19) 0.47077(12) 0.0458(7) Uani 1 1 d . . .
H23A H 0.4361 0.7709 0.5083 0.055 Uiso 1 1 calc R . .
C24 C 0.45744(16) 0.8550(2) 0.46056(15) 0.0562(8) Uani 1 1 d . . .
H24A H 0.4839 0.8863 0.4906 0.067 Uiso 1 1 calc R . .
C25 C 0.44740(17) 0.8777(2) 0.40630(15) 0.0574(8) Uani 1 1 d . . .
H25A H 0.4680 0.9240 0.3983 0.069 Uiso 1 1 calc R . .
C26 C 0.40641(16) 0.83166(18) 0.36335(14) 0.0491(7) Uani 1 1 d . . .
H26A H 0.3973 0.8470 0.3256 0.059 Uiso 1 1 calc R . .
C27 C 0.37926(13) 0.76328(16) 0.37642(11) 0.0374(6) Uani 1 1 d . . .
C28 C 0.33527(13) 0.70773(16) 0.33163(10) 0.0337(5) Uani 1 1 d . . .
C29 C 0.37847(13) 0.65326(16) 0.30788(10) 0.0345(6) Uani 1 1 d . . .
C30 C 0.43758(14) 0.67757(19) 0.29881(11) 0.0416(6) Uani 1 1 d . . .
H30A H 0.4554 0.7284 0.3098 0.050 Uiso 1 1 calc R . .
C31 C 0.46995(15) 0.6259(2) 0.27328(13) 0.0497(8) Uani 1 1 d . . .
H31A H 0.5103 0.6412 0.2666 0.060 Uiso 1 1 calc R . .
C32 C 0.44341(16) 0.5528(2) 0.25784(13) 0.0506(8) Uani 1 1 d . . .
H32A H 0.4645 0.5172 0.2397 0.061 Uiso 1 1 calc R . .
C33 C 0.38520(15) 0.53165(18) 0.26915(12) 0.0438(7) Uani 1 1 d . . .
H33A H 0.3671 0.4807 0.2589 0.053 Uiso 1 1 calc R . .
C34 C 0.48179(13) 0.5799(2) 0.43589(11) 0.0432(7) Uani 1 1 d . . .
H34A H 0.4919 0.6337 0.4443 0.052 Uiso 1 1 calc R . .
C35 C 0.52960(14) 0.5330(2) 0.42514(12) 0.0495(8) Uani 1 1 d . . .
H35A H 0.5713 0.5545 0.4247 0.059 Uiso 1 1 calc R . .
C36 C 0.51607(16) 0.4550(2) 0.41508(13) 0.0570(9) Uani 1 1 d . . .
H36A H 0.5488 0.4213 0.4084 0.068 Uiso 1 1 calc R . .
C37 C 0.45414(15) 0.4253(2) 0.41464(12) 0.0491(8) Uani 1 1 d . . .
H37A H 0.4442 0.3711 0.4081 0.059 Uiso 1 1 calc R . .
C38 C 0.40711(13) 0.47611(17) 0.42386(10) 0.0360(6) Uani 1 1 d . . .
C39 C 0.33558(13) 0.44991(15) 0.42146(10) 0.0337(5) Uani 1 1 d . . .
C40 C 0.31046(13) 0.38755(16) 0.37558(10) 0.0351(6) Uani 1 1 d . . .
C41 C 0.31550(15) 0.30741(17) 0.38525(12) 0.0433(7) Uani 1 1 d . . .
H41A H 0.3334 0.2876 0.4221 0.052 Uiso 1 1 calc R . .
C42 C 0.29407(15) 0.25677(18) 0.34045(13) 0.0458(7) Uani 1 1 d . . .
H42A H 0.2965 0.2016 0.3464 0.055 Uiso 1 1 calc R . .
C43 C 0.26913(15) 0.28639(17) 0.28719(12) 0.0437(7) Uani 1 1 d . . .
H43A H 0.2556 0.2525 0.2558 0.052 Uiso 1 1 calc R . .
C44 C 0.26436(14) 0.36685(17) 0.28088(11) 0.0386(6) Uani 1 1 d . . .
H44A H 0.2459 0.3877 0.2444 0.046 Uiso 1 1 calc R . .
C45 C 0.08392(12) 0.73627(16) 0.41920(11) 0.0353(6) Uani 1 1 d . . .
C46 C 0.01293(13) 0.76232(17) 0.41148(13) 0.0407(6) Uani 1 1 d . . .
C47 C -0.03207(15) 0.7676(2) 0.35739(14) 0.0533(8) Uani 1 1 d . . .
H47A H -0.0174 0.7567 0.3263 0.064 Uiso 1 1 calc R . .
C48 C -0.09886(16) 0.7890(2) 0.34950(18) 0.0672(11) Uani 1 1 d . . .
H48A H -0.1298 0.7925 0.3128 0.081 Uiso 1 1 calc R . .
C49 C -0.12005(17) 0.8052(2) 0.3945(2) 0.0693(11) Uani 1 1 d . . .
H49A H -0.1658 0.8188 0.3889 0.083 Uiso 1 1 calc R . .
C50 C -0.07510(18) 0.8018(2) 0.44781(19) 0.0674(11) Uani 1 1 d . . .
H50A H -0.0897 0.8144 0.4787 0.081 Uiso 1 1 calc R . .
C51 C -0.00857(16) 0.7799(2) 0.45660(15) 0.0525(8) Uani 1 1 d . . .
H51A H 0.0221 0.7770 0.4934 0.063 Uiso 1 1 calc R . .
C52 C 0.24231(13) 0.53867(17) 0.54899(10) 0.0356(6) Uani 1 1 d . . .
C53 C 0.27978(14) 0.5111(2) 0.60744(11) 0.0451(7) Uani 1 1 d . . .
C54 C 0.31139(15) 0.4386(2) 0.61710(13) 0.0538(8) Uani 1 1 d . . .
H54A H 0.3110 0.4060 0.5866 0.065 Uiso 1 1 calc R . .
C55 C 0.34389(18) 0.4132(3) 0.67153(16) 0.0794(13) Uani 1 1 d . . .
H55A H 0.3652 0.3633 0.6780 0.095 Uiso 1 1 calc R . .
C56 C 0.3448(2) 0.4610(4) 0.71572(16) 0.0900(16) Uani 1 1 d . . .
H56A H 0.3671 0.4438 0.7527 0.108 Uiso 1 1 calc R . .
C57 C 0.3142(2) 0.5324(3) 0.70702(14) 0.0817(14) Uani 1 1 d . . .
H57A H 0.3155 0.5647 0.7379 0.098 Uiso 1 1 calc R . .
C58 C 0.28052(18) 0.5589(2) 0.65235(12) 0.0589(9) Uani 1 1 d . . .
H58A H 0.2587 0.6085 0.6463 0.071 Uiso 1 1 calc R . .
C59 C 0.24677(13) 0.84015(15) 0.42425(11) 0.0341(6) Uani 1 1 d . . .
C60 C 0.27803(14) 0.91877(16) 0.42269(11) 0.0384(6) Uani 1 1 d . . .
C61 C 0.28227(16) 0.95075(18) 0.37354(13) 0.0476(7) Uani 1 1 d . . .
H61A H 0.2641 0.9230 0.3395 0.057 Uiso 1 1 calc R . .
C62 C 0.31268(19) 1.0226(2) 0.37370(16) 0.0611(9) Uani 1 1 d . . .
H62A H 0.3150 1.0444 0.3398 0.073 Uiso 1 1 calc R . .
C63 C 0.3399(2) 1.0630(2) 0.42323(17) 0.0670(10) Uani 1 1 d . . .
H63A H 0.3612 1.1122 0.4233 0.080 Uiso 1 1 calc R . .
C64 C 0.3361(2) 1.0323(2) 0.47223(16) 0.0652(10) Uani 1 1 d . . .
H64A H 0.3548 1.0602 0.5061 0.078 Uiso 1 1 calc R . .
C65 C 0.30500(16) 0.96073(18) 0.47222(13) 0.0491(7) Uani 1 1 d . . .
H65A H 0.3019 0.9399 0.5061 0.059 Uiso 1 1 calc R . .
C66 C 0.10312(13) 0.71280(16) 0.24845(10) 0.0344(6) Uani 1 1 d . . .
C67 C 0.08563(14) 0.76578(17) 0.19893(11) 0.0380(6) Uani 1 1 d . . .
C68 C 0.12647(15) 0.82929(17) 0.19680(12) 0.0432(7) Uani 1 1 d . . .
H68A H 0.1651 0.8407 0.2278 0.052 Uiso 1 1 calc R . .
C69 C 0.11095(18) 0.8762(2) 0.14941(14) 0.0564(8) Uani 1 1 d . . .
H69A H 0.1388 0.9195 0.1479 0.068 Uiso 1 1 calc R . .
C70 C 0.05487(19) 0.8591(2) 0.10473(14) 0.0608(9) Uani 1 1 d . . .
H70A H 0.0445 0.8910 0.0723 0.073 Uiso 1 1 calc R . .
C71 C 0.01367(17) 0.7969(2) 0.10629(13) 0.0586(9) Uani 1 1 d . . .
H71A H -0.0252 0.7864 0.0753 0.070 Uiso 1 1 calc R . .
C72 C 0.02913(15) 0.7489(2) 0.15370(11) 0.0461(7) Uani 1 1 d . . .
H72A H 0.0013 0.7054 0.1549 0.055 Uiso 1 1 calc R . .
C73 C 0.03780(13) 0.55718(16) 0.38385(10) 0.0348(6) Uani 1 1 d . . .
C74 C -0.02494(13) 0.57002(16) 0.39887(11) 0.0363(6) Uani 1 1 d . . .
C75 C -0.08723(15) 0.58008(19) 0.35877(12) 0.0451(7) Uani 1 1 d . . .
H75A H -0.0911 0.5770 0.3204 0.054 Uiso 1 1 calc R . .
C76 C -0.14407(15) 0.5947(2) 0.37436(14) 0.0519(8) Uani 1 1 d . . .
H76A H -0.1866 0.6024 0.3468 0.062 Uiso 1 1 calc R . .
C77 C -0.13829(16) 0.59814(19) 0.43023(14) 0.0522(8) Uani 1 1 d . . .
H77A H -0.1770 0.6082 0.4411 0.063 Uiso 1 1 calc R . .
C78 C -0.07691(17) 0.5871(2) 0.47008(14) 0.0558(8) Uani 1 1 d . . .
H78A H -0.0733 0.5886 0.5084 0.067 Uiso 1 1 calc R . .
C79 C -0.02020(15) 0.5737(2) 0.45456(12) 0.0477(7) Uani 1 1 d . . .
H79A H 0.0223 0.5669 0.4823 0.057 Uiso 1 1 calc R . .
C80 C 0.14182(13) 0.38180(17) 0.35834(11) 0.0369(6) Uani 1 1 d . . .
C81 C 0.13869(14) 0.29395(17) 0.35474(13) 0.0431(6) Uani 1 1 d . . .
C82 C 0.16754(18) 0.2492(2) 0.40218(16) 0.0595(9) Uani 1 1 d . . .
H82A H 0.1878 0.2741 0.4371 0.071 Uiso 1 1 calc R . .
C83 C 0.1666(2) 0.1675(3) 0.3983(2) 0.0856(14) Uani 1 1 d . . .
H83A H 0.1856 0.1362 0.4306 0.103 Uiso 1 1 calc R . .
C84 C 0.1377(2) 0.1325(3) 0.3468(3) 0.0918(15) Uani 1 1 d . . .
H84A H 0.1382 0.0769 0.3439 0.110 Uiso 1 1 calc R . .
C85 C 0.1085(2) 0.1759(2) 0.3002(2) 0.0762(12) Uani 1 1 d . . .
H85A H 0.0881 0.1508 0.2654 0.091 Uiso 1 1 calc R . .
C86 C 0.10898(16) 0.2571(2) 0.30409(15) 0.0542(8) Uani 1 1 d . . .
H86A H 0.0887 0.2877 0.2717 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.63194(7) 0.65577(8) 0.85353(4) 0.0911(4) Uani 1 1 d U . .
O21 O 0.5916(2) 0.7223(3) 0.84269(18) 0.1357(14) Uani 1 1 d U . .
O22 O 0.6626(3) 0.6509(3) 0.90956(15) 0.1694(18) Uani 1 1 d U . .
O23 O 0.6693(3) 0.6490(4) 0.8199(2) 0.1862(19) Uani 1 1 d U . .
O24 O 0.5830(4) 0.5944(4) 0.8358(3) 0.221(2) Uani 1 1 d U . .
O1W O 0.5385(4) 0.4636(4) 0.8899(4) 0.127(3) Uani 0.50 1 d PU . .
O2W O 0.40496(19) 0.2680(2) 0.52415(15) 0.1100(12) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1408 0.1896
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Mn Mn 0.2237 0.8587
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn1 O9 100.61(7) . . ?
O7 Mn1 N1 169.34(8) . . ?
O9 Mn1 N1 89.96(8) . . ?
O7 Mn1 N2 91.62(8) . . ?
O9 Mn1 N2 167.74(8) . . ?
N1 Mn1 N2 77.79(8) . . ?
O7 Mn1 O13 93.51(7) . . ?
O9 Mn1 O13 90.48(8) . . ?
N1 Mn1 O13 84.98(8) . . ?
N2 Mn1 O13 87.90(8) . . ?
O7 Mn1 O11 96.43(7) . . ?
O9 Mn1 O11 94.72(8) . . ?
N1 Mn1 O11 83.93(8) . . ?
N2 Mn1 O11 84.67(8) . . ?
O13 Mn1 O11 167.74(7) . . ?
O1 Mn2 O3 151.42(7) . . ?
O1 Mn2 O5 119.83(7) . . ?
O3 Mn2 O5 82.71(6) . . ?
O1 Mn2 N27 103.76(7) . . ?
O3 Mn2 N27 99.64(7) . . ?
O5 Mn2 N27 72.59(7) . . ?
O1 Mn2 O7 86.85(6) . . ?
O3 Mn2 O7 79.37(6) . . ?
O5 Mn2 O7 80.77(6) . . ?
N27 Mn2 O7 153.20(8) . . ?
O1 Mn2 N25 88.90(8) . . ?
O3 Mn2 N25 73.41(7) . . ?
O5 Mn2 N25 149.99(7) . . ?
N27 Mn2 N25 93.46(9) . . ?
O7 Mn2 N25 111.52(7) . . ?
O8 Mn3 O17 100.73(7) . . ?
O8 Mn3 N4 170.70(8) . . ?
O17 Mn3 N4 88.57(8) . . ?
O8 Mn3 N5 93.74(8) . . ?
O17 Mn3 N5 164.65(8) . . ?
N4 Mn3 N5 76.99(8) . . ?
O8 Mn3 O19 95.82(7) . . ?
O17 Mn3 O19 95.34(8) . . ?
N4 Mn3 O19 83.21(8) . . ?
N5 Mn3 O19 88.18(8) . . ?
O8 Mn3 O15 91.03(7) . . ?
O17 Mn3 O15 91.13(8) . . ?
N4 Mn3 O15 88.76(8) . . ?
N5 Mn3 O15 83.47(8) . . ?
O19 Mn3 O15 169.54(7) . . ?
O2 Mn4 O3 116.57(7) . . ?
O2 Mn4 O5 153.36(7) . . ?
O3 Mn4 O5 83.51(6) . . ?
O2 Mn4 O8 86.39(6) . . ?
O3 Mn4 O8 80.38(6) . . ?
O5 Mn4 O8 79.69(6) . . ?
O2 Mn4 N28 92.02(7) . . ?
O3 Mn4 N28 148.66(7) . . ?
O5 Mn4 N28 74.26(7) . . ?
O8 Mn4 N28 116.01(7) . . ?
O2 Mn4 N26 91.78(7) . . ?
O3 Mn4 N26 72.70(7) . . ?
O5 Mn4 N26 111.77(7) . . ?
O8 Mn4 N26 148.86(8) . . ?
N28 Mn4 N26 95.11(8) . . ?
O7 Mn5 O16 175.26(8) . . ?
O7 Mn5 O8 86.85(7) . . ?
O16 Mn5 O8 93.57(7) . . ?
O7 Mn5 O14 95.59(7) . . ?
O16 Mn5 O14 82.98(8) . . ?
O8 Mn5 O14 167.13(8) . . ?
O7 Mn5 O10 94.11(7) . . ?
O16 Mn5 O10 90.42(8) . . ?
O8 Mn5 O10 101.80(7) . . ?
O14 Mn5 O10 90.65(8) . . ?
O7 Mn5 O3 84.51(7) . . ?
O16 Mn5 O3 90.85(7) . . ?
O8 Mn5 O3 83.42(7) . . ?
O14 Mn5 O3 84.23(7) . . ?
O10 Mn5 O3 174.54(7) . . ?
O7 Mn5 Mn6 44.26(5) . . ?
O16 Mn5 Mn6 136.97(6) . . ?
O8 Mn5 Mn6 43.94(5) . . ?
O14 Mn5 Mn6 139.85(5) . . ?
O10 Mn5 Mn6 92.41(6) . . ?
O3 Mn5 Mn6 90.29(4) . . ?
O20 Mn6 O18 90.34(8) . . ?
O20 Mn6 O12 89.17(8) . . ?
O18 Mn6 O12 105.47(7) . . ?
O20 Mn6 O8 102.08(7) . . ?
O18 Mn6 O8 89.98(7) . . ?
O12 Mn6 O8 160.93(7) . . ?
O20 Mn6 O7 169.80(8) . . ?
O18 Mn6 O7 98.47(7) . . ?
O12 Mn6 O7 93.38(7) . . ?
O8 Mn6 O7 72.96(6) . . ?
O20 Mn6 O5 90.48(8) . . ?
O18 Mn6 O5 168.72(7) . . ?
O12 Mn6 O5 85.80(7) . . ?
O8 Mn6 O5 78.85(6) . . ?
O7 Mn6 O5 79.88(6) . . ?
O20 Mn6 Mn5 139.52(6) . . ?
O18 Mn6 Mn5 88.64(6) . . ?
O12 Mn6 Mn5 129.90(6) . . ?
O8 Mn6 Mn5 37.47(4) . . ?
O7 Mn6 Mn5 36.55(4) . . ?
O5 Mn6 Mn5 83.45(5) . . ?
N2 O1 Mn2 116.55(13) . . ?
N5 O2 Mn4 116.96(14) . . ?
C28 O3 Mn4 120.25(15) . . ?
C28 O3 Mn2 115.02(14) . . ?
Mn4 O3 Mn2 97.13(7) . . ?
C28 O3 Mn5 130.70(15) . . ?
Mn4 O3 Mn5 93.49(6) . . ?
Mn2 O3 Mn5 92.68(6) . . ?
C28 O4 H4 108(2) . . ?
C39 O5 Mn2 117.36(15) . . ?
C39 O5 Mn4 111.80(14) . . ?
Mn2 O5 Mn4 95.58(7) . . ?
C39 O5 Mn6 128.33(16) . . ?
Mn2 O5 Mn6 98.52(7) . . ?
Mn4 O5 Mn6 99.34(6) . . ?
C39 O6 H6 107(2) . . ?
Mn1 O7 Mn5 120.93(9) . . ?
Mn1 O7 Mn6 115.60(8) . . ?
Mn5 O7 Mn6 99.19(7) . . ?
Mn1 O7 Mn2 116.19(8) . . ?
Mn5 O7 Mn2 103.08(7) . . ?
Mn6 O7 Mn2 98.23(7) . . ?
Mn3 O8 Mn5 128.28(9) . . ?
Mn3 O8 Mn4 112.06(8) . . ?
Mn5 O8 Mn4 102.25(7) . . ?
Mn3 O8 Mn6 111.39(8) . . ?
Mn5 O8 Mn6 98.59(7) . . ?
Mn4 O8 Mn6 100.24(7) . . ?
C45 O9 Mn1 129.46(17) . . ?
C45 O10 Mn5 134.01(17) . . ?
C52 O11 Mn1 128.19(17) . . ?
C52 O12 Mn6 120.58(17) . . ?
C59 O13 Mn1 131.44(17) . . ?
C59 O14 Mn5 131.09(18) . . ?
C66 O15 Mn3 128.80(17) . . ?
C66 O16 Mn5 128.82(18) . . ?
C73 O17 Mn3 132.97(17) . . ?
C73 O18 Mn6 134.92(18) . . ?
C80 O19 Mn3 137.82(18) . . ?
C80 O20 Mn6 127.82(19) . . ?
C1 N1 C5 119.5(2) . . ?
C1 N1 Mn1 125.07(18) . . ?
C5 N1 Mn1 115.34(17) . . ?
C6 N2 O1 119.0(2) . . ?
C6 N2 Mn1 116.70(17) . . ?
O1 N2 Mn1 124.20(15) . . ?
C7 N3 C11 116.2(3) . . ?
C12 N4 C16 119.4(2) . . ?
C12 N4 Mn3 124.57(18) . . ?
C16 N4 Mn3 115.81(17) . . ?
O2 N5 C17 120.3(2) . . ?
O2 N5 Mn3 121.32(15) . . ?
C17 N5 Mn3 118.02(18) . . ?
C22 N6 C18 117.2(3) . . ?
C27 N25 C23 118.4(3) . . ?
C27 N25 Mn2 116.05(17) . . ?
C23 N25 Mn2 125.5(2) . . ?
C29 N26 C33 118.9(2) . . ?
C29 N26 Mn4 116.86(17) . . ?
C33 N26 Mn4 124.10(19) . . ?
C38 N27 C34 118.7(2) . . ?
C38 N27 Mn2 117.71(17) . . ?
C34 N27 Mn2 123.2(2) . . ?
C40 N28 C44 118.4(2) . . ?
C40 N28 Mn4 114.80(17) . . ?
C44 N28 Mn4 125.93(18) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 123.6(2) . . ?
N2 C6 C5 114.8(2) . . ?
N2 C6 C7 123.4(2) . . ?
C5 C6 C7 121.6(2) . . ?
N3 C7 C8 123.2(3) . . ?
N3 C7 C6 116.8(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 N3 124.2(4) . . ?
C10 C11 H11A 117.9 . . ?
N3 C11 H11A 117.9 . . ?
N4 C12 C13 122.1(3) . . ?
N4 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
N4 C16 C15 120.6(2) . . ?
N4 C16 C17 114.6(2) . . ?
C15 C16 C17 124.5(2) . . ?
N5 C17 C16 113.3(2) . . ?
N5 C17 C18 123.8(2) . . ?
C16 C17 C18 122.9(2) . . ?
N6 C18 C19 122.6(2) . . ?
N6 C18 C17 114.2(2) . . ?
C19 C18 C17 123.1(2) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
N6 C22 C21 123.9(3) . . ?
N6 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
N25 C23 C24 122.4(3) . . ?
N25 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
N25 C27 C26 122.1(3) . . ?
N25 C27 C28 115.4(2) . . ?
C26 C27 C28 122.5(3) . . ?
O3 C28 O4 111.5(2) . . ?
O3 C28 C27 110.8(2) . . ?
O4 C28 C27 108.5(2) . . ?
O3 C28 C29 109.7(2) . . ?
O4 C28 C29 104.6(2) . . ?
C27 C28 C29 111.7(2) . . ?
N26 C29 C30 121.7(3) . . ?
N26 C29 C28 115.1(2) . . ?
C30 C29 C28 123.1(3) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
N26 C33 C32 122.3(3) . . ?
N26 C33 H33A 118.8 . . ?
C32 C33 H33A 118.8 . . ?
N27 C34 C35 122.5(3) . . ?
N27 C34 H34A 118.8 . . ?
C35 C34 H34A 118.8 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
N27 C38 C37 121.5(3) . . ?
N27 C38 C39 115.5(2) . . ?
C37 C38 C39 123.0(3) . . ?
O5 C39 O6 112.1(2) . . ?
O5 C39 C40 110.13(19) . . ?
O6 C39 C40 109.3(2) . . ?
O5 C39 C38 109.0(2) . . ?
O6 C39 C38 107.3(2) . . ?
C40 C39 C38 108.9(2) . . ?
N28 C40 C41 121.7(2) . . ?
N28 C40 C39 114.3(2) . . ?
C41 C40 C39 124.0(2) . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 117.9(3) . . ?
C42 C43 H43A 121.0 . . ?
C44 C43 H43A 121.0 . . ?
N28 C44 C43 123.1(3) . . ?
N28 C44 H44A 118.4 . . ?
C43 C44 H44A 118.4 . . ?
O10 C45 O9 125.3(2) . . ?
O10 C45 C46 117.9(2) . . ?
O9 C45 C46 116.8(2) . . ?
C51 C46 C47 120.0(3) . . ?
C51 C46 C45 121.5(3) . . ?
C47 C46 C45 118.5(3) . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 120.2(3) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C51 120.4(4) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C46 C51 C50 119.8(3) . . ?
C46 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
O11 C52 O12 124.3(2) . . ?
O11 C52 C53 118.1(2) . . ?
O12 C52 C53 117.6(3) . . ?
C54 C53 C58 119.7(3) . . ?
C54 C53 C52 121.3(3) . . ?
C58 C53 C52 118.9(3) . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C53 C58 C57 119.0(4) . . ?
C53 C58 H58A 120.5 . . ?
C57 C58 H58A 120.5 . . ?
O13 C59 O14 125.0(3) . . ?
O13 C59 C60 117.8(2) . . ?
O14 C59 C60 117.2(2) . . ?
C61 C60 C65 118.8(3) . . ?
C61 C60 C59 121.9(2) . . ?
C65 C60 C59 119.3(3) . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C63 C64 C65 119.9(3) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C64 C65 C60 120.5(3) . . ?
C64 C65 H65A 119.8 . . ?
C60 C65 H65A 119.8 . . ?
O15 C66 O16 125.0(2) . . ?
O15 C66 C67 120.1(2) . . ?
O16 C66 C67 115.0(2) . . ?
C72 C67 C68 120.1(3) . . ?
C72 C67 C66 119.0(3) . . ?
C68 C67 C66 120.9(2) . . ?
C67 C68 C69 120.1(3) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
C70 C69 C68 119.5(3) . . ?
C70 C69 H69A 120.3 . . ?
C68 C69 H69A 120.3 . . ?
C71 C70 C69 121.1(3) . . ?
C71 C70 H70A 119.4 . . ?
C69 C70 H70A 119.4 . . ?
C70 C71 C72 119.8(3) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C67 C72 C71 119.3(3) . . ?
C67 C72 H72A 120.4 . . ?
C71 C72 H72A 120.4 . . ?
O18 C73 O17 124.7(2) . . ?
O18 C73 C74 119.2(2) . . ?
O17 C73 C74 116.1(2) . . ?
C79 C74 C75 119.2(3) . . ?
C79 C74 C73 118.8(2) . . ?
C75 C74 C73 122.0(2) . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75A 119.8 . . ?
C76 C75 H75A 119.8 . . ?
C77 C76 C75 119.6(3) . . ?
C77 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 H77A 119.9 . . ?
C76 C77 H77A 119.9 . . ?
C77 C78 C79 120.1(3) . . ?
C77 C78 H78A 119.9 . . ?
C79 C78 H78A 119.9 . . ?
C74 C79 C78 120.5(3) . . ?
C74 C79 H79A 119.8 . . ?
C78 C79 H79A 119.8 . . ?
O19 C80 O20 124.8(3) . . ?
O19 C80 C81 117.9(2) . . ?
O20 C80 C81 117.3(2) . . ?
C86 C81 C82 119.7(3) . . ?
C86 C81 C80 120.5(3) . . ?
C82 C81 C80 119.8(3) . . ?
C81 C82 C83 119.7(4) . . ?
C81 C82 H82A 120.2 . . ?
C83 C82 H82A 120.2 . . ?
C84 C83 C82 119.1(4) . . ?
C84 C83 H83A 120.4 . . ?
C82 C83 H83A 120.4 . . ?
C85 C84 C83 121.6(4) . . ?
C85 C84 H84A 119.2 . . ?
C83 C84 H84A 119.2 . . ?
C84 C85 C86 119.3(4) . . ?
C84 C85 H85A 120.4 . . ?
C86 C85 H85A 120.4 . . ?
C81 C86 C85 120.6(4) . . ?
C81 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
O23 Cl1 O22 118.8(4) . . ?
O23 Cl1 O21 112.8(3) . . ?
O22 Cl1 O21 108.2(3) . . ?
O23 Cl1 O24 104.0(4) . . ?
O22 Cl1 O24 109.7(4) . . ?
O21 Cl1 O24 101.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O7 1.8611(17) . ?
Mn1 O9 1.9580(18) . ?
Mn1 N1 2.040(2) . ?
Mn1 N2 2.069(2) . ?
Mn1 O13 2.153(2) . ?
Mn1 O11 2.160(2) . ?
Mn2 O1 2.0838(17) . ?
Mn2 O3 2.2032(16) . ?
Mn2 O5 2.2085(18) . ?
Mn2 N27 2.225(2) . ?
Mn2 O7 2.2353(17) . ?
Mn2 N25 2.250(2) . ?
Mn3 O8 1.8683(16) . ?
Mn3 O17 1.9388(18) . ?
Mn3 N4 2.058(2) . ?
Mn3 N5 2.061(2) . ?
Mn3 O19 2.155(2) . ?
Mn3 O15 2.2173(19) . ?
Mn4 O2 2.1075(17) . ?
Mn4 O3 2.1643(18) . ?
Mn4 O5 2.2125(16) . ?
Mn4 O8 2.2165(17) . ?
Mn4 N28 2.246(2) . ?
Mn4 N26 2.271(2) . ?
Mn5 O7 1.9063(16) . ?
Mn5 O16 1.9348(18) . ?
Mn5 O8 1.9439(18) . ?
Mn5 O14 2.0100(19) . ?
Mn5 O10 2.1204(19) . ?
Mn5 O3 2.2877(17) . ?
Mn5 Mn6 3.1598(6) . ?
Mn6 O20 2.085(2) . ?
Mn6 O18 2.1213(19) . ?
Mn6 O12 2.1475(18) . ?
Mn6 O8 2.2175(16) . ?
Mn6 O7 2.2340(18) . ?
Mn6 O5 2.2510(17) . ?
O1 N2 1.316(3) . ?
O2 N5 1.310(3) . ?
O3 C28 1.387(3) . ?
O4 C28 1.428(3) . ?
O4 H4 0.853(18) . ?
O5 C39 1.383(3) . ?
O6 C39 1.425(3) . ?
O6 H6 0.851(18) . ?
O9 C45 1.281(3) . ?
O10 C45 1.246(3) . ?
O11 C52 1.252(3) . ?
O12 C52 1.265(3) . ?
O13 C59 1.248(3) . ?
O14 C59 1.277(3) . ?
O15 C66 1.238(3) . ?
O16 C66 1.293(3) . ?
O17 C73 1.281(3) . ?
O18 C73 1.242(3) . ?
O19 C80 1.256(3) . ?
O20 C80 1.257(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.361(3) . ?
N2 C6 1.308(3) . ?
N3 C7 1.314(4) . ?
N3 C11 1.365(4) . ?
N4 C12 1.339(3) . ?
N4 C16 1.359(3) . ?
N5 C17 1.314(3) . ?
N6 C22 1.338(4) . ?
N6 C18 1.349(3) . ?
N25 C27 1.345(3) . ?
N25 C23 1.352(3) . ?
N26 C29 1.345(3) . ?
N26 C33 1.345(4) . ?
N27 C38 1.341(4) . ?
N27 C34 1.350(4) . ?
N28 C40 1.345(3) . ?
N28 C44 1.345(3) . ?
C1 C2 1.379(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.370(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.453(4) . ?
C6 C7 1.498(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.387(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.353(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.347(6) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.371(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.477(4) . ?
C17 C18 1.489(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.392(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.538(4) . ?
C28 C29 1.545(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.390(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.370(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.545(4) . ?
C39 C40 1.538(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.382(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.503(4) . ?
C46 C51 1.387(4) . ?
C46 C47 1.397(4) . ?
C47 C48 1.397(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.377(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.379(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.390(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.513(4) . ?
C53 C54 1.385(5) . ?
C53 C58 1.395(5) . ?
C54 C55 1.398(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.361(7) . ?
C56 H56A 0.9500 . ?
C57 C58 1.413(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.497(4) . ?
C60 C61 1.387(4) . ?
C60 C65 1.398(4) . ?
C61 C62 1.380(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.385(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.372(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.382(5) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.493(4) . ?
C67 C72 1.390(4) . ?
C67 C68 1.391(4) . ?
C68 C69 1.391(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.376(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.402(4) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.495(4) . ?
C74 C79 1.383(4) . ?
C74 C75 1.385(4) . ?
C75 C76 1.390(4) . ?
C75 H75A 0.9500 . ?
C76 C77 1.382(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.371(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.383(4) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C80 C81 1.500(4) . ?
C81 C86 1.385(4) . ?
C81 C82 1.389(4) . ?
C82 C83 1.396(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.387(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.361(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.388(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
Cl1 O23 1.333(4) . ?
Cl1 O22 1.361(4) . ?
Cl1 O21 1.388(4) . ?
Cl1 O24 1.432(6) . ?
