#------------------------------------------------------------------------------
#$Date: 2019-11-05 14:03:22 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701717.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_7701717
loop_
_publ_author_name
'Chevallot-Beroux, Elodie'
'Ako, Ayuk M.'
'Schmitt, Wolfgang'
'Twamley, Brendan'
'Moran, Joseph'
'Corinne, Boudon'
'Ruhlmann, Laurent'
'Mameri, Samir'
_publ_section_title
;
 Synthesis of new Mn₁₉ analogues and their structural,
 electrochemical and catalytic properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4830
_journal_page_last               4836
_journal_paper_doi               10.1039/c8dt04807j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C116 H150 Br6 Mn19 O52, 10(C2 H3 N), C H4 O, 2(Br)'
_chemical_formula_sum            'C137 H184 Br8 Mn19 N10 O53'
_chemical_formula_weight         4502.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5936(5)
_cell_length_b                   33.0583(11)
_cell_length_c                   17.6608(6)
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.18
_cell_volume                     8508.9(5)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            301634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       needle
_exptl_crystal_F_000             4510
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         19516
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+24.8455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16040
_reflns_number_total             19516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04807j2.cif
_cod_data_source_block           tcd304
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7701717
_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   0.587
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.01322(13) Uani 1 2 d S . P . .
Mn2 Mn 0.44272(3) 0.40866(2) 0.41697(3) 0.01379(10) Uani 1 1 d . . . . .
Mn3 Mn 0.58187(3) 0.40853(2) 0.56525(3) 0.01357(10) Uani 1 1 d . . . . .
Mn4 Mn 0.36819(3) 0.42622(2) 0.58254(3) 0.01319(10) Uani 1 1 d . . . . .
Mn5 Mn 0.31747(3) 0.33931(2) 0.50214(3) 0.01358(10) Uani 1 1 d . . . . .
Mn6 Mn 0.52181(3) 0.32075(2) 0.47801(3) 0.01408(10) Uani 1 1 d . . . . .
Mn7 Mn 0.45857(3) 0.33709(2) 0.63882(3) 0.01356(10) Uani 1 1 d . . . . .
Mn8 Mn 0.24339(3) 0.35902(2) 0.66703(3) 0.01542(10) Uani 1 1 d . . . . .
Mn9 Mn 0.38245(4) 0.32434(2) 0.33019(3) 0.01756(11) Uani 1 1 d . . . . .
Mn10 Mn 0.67339(3) 0.32152(2) 0.61950(3) 0.01617(10) Uani 1 1 d . . . . .
O1 O 0.46304(15) 0.46211(7) 0.39279(12) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.61590(15) 0.46195(7) 0.55486(13) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.38157(15) 0.48167(7) 0.57810(13) 0.0162(5) Uani 1 1 d . . . . .
O4 O 0.46857(14) 0.42449(7) 0.51844(12) 0.0141(4) Uani 1 1 d . . . . .
O5 O 0.43471(16) 0.38965(7) 0.31523(13) 0.0173(5) Uani 1 1 d . . . . .
O6 O 0.42019(15) 0.35331(6) 0.44218(12) 0.0149(4) Uani 1 1 d . . . . .
O7 O 0.68955(15) 0.39220(7) 0.62136(13) 0.0163(5) Uani 1 1 d . . . . .
O8 O 0.54895(15) 0.35223(6) 0.56868(12) 0.0142(4) Uani 1 1 d . . . . .
O9 O 0.25756(15) 0.42649(7) 0.63522(13) 0.0162(5) Uani 1 1 d . . . . .
O10 O 0.35984(15) 0.36831(6) 0.59109(12) 0.0136(4) Uani 1 1 d . . . . .
O11 O 0.41782(15) 0.29518(7) 0.54784(13) 0.0160(5) Uani 1 1 d . . . . .
O12 O 0.27825(15) 0.30669(7) 0.41666(13) 0.0171(5) Uani 1 1 d . . . . .
O13 O 0.21207(15) 0.32960(7) 0.55650(13) 0.0174(5) Uani 1 1 d . . . . .
O14 O 0.61737(15) 0.28530(7) 0.51612(13) 0.0173(5) Uani 1 1 d . . . . .
O15 O 0.50245(16) 0.29356(7) 0.38519(13) 0.0186(5) Uani 1 1 d . . . . .
O16 O 0.36849(15) 0.31789(7) 0.70445(13) 0.0177(5) Uani 1 1 d . . . . .
O17 O 0.55705(15) 0.30988(7) 0.68933(13) 0.0180(5) Uani 1 1 d . . . . .
O18 O 0.09891(16) 0.38247(7) 0.66732(15) 0.0231(5) Uani 1 1 d D . . . .
H18 H 0.0518(6) 0.36883(18) 0.67583(18) 0.028 Uiso 1 1 d DR U . . .
O19 O 0.18281(16) 0.30465(7) 0.72253(14) 0.0214(5) Uani 1 1 d D . . . .
H19 H 0.1249(7) 0.30524(7) 0.71598(16) 0.026 Uiso 1 1 d DR U . . .
O20 O 0.2634(2) 0.38288(8) 0.78090(15) 0.0319(6) Uani 1 1 d D . . . .
H20 H 0.2580(2) 0.4084(3) 0.78634(16) 0.038 Uiso 1 1 d DR U . . .
O21 O 0.25992(19) 0.34892(9) 0.26697(17) 0.0324(6) Uani 1 1 d D . . . .
H21A H 0.2597(13) 0.3713(8) 0.241(2) 0.039 Uiso 1 1 d D U . . .
O22 O 0.33627(17) 0.26026(7) 0.28983(13) 0.0204(5) Uani 1 1 d D . . . .
H22 H 0.3777(5) 0.25267(12) 0.2611(4) 0.025 Uiso 1 1 d DR U . . .
O23 O 0.44957(19) 0.32066(8) 0.22182(14) 0.0265(6) Uani 1 1 d D . . . .
H23 H 0.4176(4) 0.32490(9) 0.1815(5) 0.032 Uiso 1 1 d DR U . . .
O24 O 0.78121(19) 0.32973(8) 0.53299(17) 0.0327(6) Uani 1 1 d D . . . .
H24A H 0.8033(18) 0.3119(7) 0.564(2) 0.039 Uiso 1 1 d D U . . .
O25 O 0.72113(17) 0.25816(7) 0.64436(15) 0.0231(5) Uani 1 1 d D . . . .
H25 H 0.7517(4) 0.26044(8) 0.6860(5) 0.028 Uiso 1 1 d DR U . . .
O26 O 0.77223(17) 0.33182(7) 0.71518(14) 0.0222(5) Uani 1 1 d D . . . .
H26 H 0.8281(7) 0.32591(10) 0.71018(15) 0.068(19) Uiso 1 1 d DR . . . .
C1 C 0.4758(2) 0.40965(10) 0.25948(18) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.4749(2) 0.45200(10) 0.25641(19) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.5154(3) 0.47160(11) 0.1968(2) 0.0236(7) Uani 1 1 d . . . . .
H3 H 0.5152 0.5003 0.1952 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5562(3) 0.45025(12) 0.1395(2) 0.0269(8) Uani 1 1 d . . . . .
C5 C 0.5936(4) 0.47147(14) 0.0719(2) 0.0411(11) Uani 1 1 d . . . . .
H5A H 0.5497 0.4690 0.0283 0.062 Uiso 1 1 calc R U . . .
H5B H 0.6520 0.4590 0.0597 0.062 Uiso 1 1 calc R U . . .
H5C H 0.6035 0.5001 0.0840 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5597(3) 0.40798(12) 0.1455(2) 0.0281(8) Uani 1 1 d . . . . .
H6 H 0.5890 0.3930 0.1077 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5218(2) 0.38740(11) 0.2048(2) 0.0221(7) Uani 1 1 d . . . . .
C8 C 0.5344(3) 0.34269(11) 0.2153(2) 0.0250(8) Uani 1 1 d . . . . .
H8A H 0.5666 0.3318 0.1717 0.030 Uiso 1 1 calc R U . . .
H8B H 0.5741 0.3379 0.2616 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4316(2) 0.47530(10) 0.31867(19) 0.0192(7) Uani 1 1 d . . . . .
H9A H 0.4458 0.5044 0.3132 0.023 Uiso 1 1 calc R U . . .
H9B H 0.3641 0.4721 0.3132 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7462(2) 0.41865(10) 0.65934(19) 0.0163(6) Uani 1 1 d . . . . .
C11 C 0.7601(2) 0.45765(10) 0.63222(19) 0.0184(7) Uani 1 1 d . . . . .
C12 C 0.8205(2) 0.48328(11) 0.6725(2) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.8278 0.5102 0.6552 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8706(3) 0.47069(12) 0.7373(2) 0.0276(8) Uani 1 1 d . . . . .
C14 C 0.9377(3) 0.49875(14) 0.7794(3) 0.0417(11) Uani 1 1 d . . . . .
H14A H 0.9877 0.4828 0.8036 0.063 Uiso 1 1 calc R U . . .
H14B H 0.9060 0.5136 0.8182 0.063 Uiso 1 1 calc R U . . .
H14C H 0.9629 0.5179 0.7436 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8548(3) 0.43189(12) 0.7638(2) 0.0264(8) Uani 1 1 d . . . . .
H15 H 0.8882 0.4227 0.8080 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7914(2) 0.40607(11) 0.7272(2) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.7650(3) 0.36701(11) 0.7624(2) 0.0234(7) Uani 1 1 d . . . . .
H17A H 0.8042 0.3629 0.8092 0.028 Uiso 1 1 calc R U . . .
H17B H 0.7008 0.3693 0.7775 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7118(2) 0.47102(10) 0.55893(19) 0.0179(7) Uani 1 1 d . . . . .
H18A H 0.7200 0.5006 0.5531 0.021 Uiso 1 1 calc R U . . .
H18B H 0.7409 0.4576 0.5162 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1987(2) 0.45818(10) 0.62558(18) 0.0170(6) Uani 1 1 d . . . . .
C20 C 0.1040(2) 0.45076(10) 0.6139(2) 0.0192(7) Uani 1 1 d . . . . .
C21 C 0.0450(2) 0.48346(11) 0.6036(2) 0.0224(7) Uani 1 1 d . . . . .
H21 H -0.0189 0.4785 0.5957 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0762(2) 0.52331(11) 0.6045(2) 0.0226(7) Uani 1 1 d . . . . .
C23 C 0.0097(3) 0.55827(11) 0.5940(2) 0.0287(8) Uani 1 1 d . . . . .
H23A H -0.0462 0.5490 0.5661 0.043 Uiso 1 1 calc R U . . .
H23B H 0.0382 0.5799 0.5653 0.043 Uiso 1 1 calc R U . . .
H23C H -0.0058 0.5686 0.6437 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1706(2) 0.52973(10) 0.61486(19) 0.0197(7) Uani 1 1 d . . . . .
H24 H 0.1935 0.5566 0.6152 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2316(2) 0.49792(10) 0.62466(19) 0.0176(6) Uani 1 1 d . . . . .
C26 C 0.3343(2) 0.50482(10) 0.6328(2) 0.0183(7) Uani 1 1 d . . . . .
H26A H 0.3474 0.5339 0.6259 0.022 Uiso 1 1 calc R U . . .
H26B H 0.3571 0.4970 0.6845 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0686(2) 0.40847(10) 0.6046(2) 0.0239(7) Uani 1 1 d . . . . .
H27A H 0.0007 0.4091 0.6008 0.029 Uiso 1 1 calc R U . . .
H27B H 0.0899 0.3970 0.5568 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2273(2) 0.27314(10) 0.42927(19) 0.0175(6) Uani 1 1 d . . . . .
C29 C 0.2514(2) 0.23614(10) 0.39735(19) 0.0184(7) Uani 1 1 d . . . . .
C30 C 0.2008(2) 0.20180(10) 0.4139(2) 0.0209(7) Uani 1 1 d . . . . .
H30 H 0.2177 0.1766 0.3928 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1268(3) 0.20296(11) 0.4599(2) 0.0228(7) Uani 1 1 d . . . . .
C32 C 0.0717(3) 0.16533(12) 0.4739(2) 0.0330(9) Uani 1 1 d . . . . .
H32A H 0.0220 0.1629 0.4347 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0456 0.1671 0.5238 0.049 Uiso 1 1 calc R U . . .
H32C H 0.1117 0.1416 0.4723 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1044(2) 0.24017(10) 0.4918(2) 0.0210(7) Uani 1 1 d . . . . .
H33 H 0.0549 0.2416 0.5245 0.025 Uiso 1 1 calc R U . . .
C34 C 0.1533(2) 0.27518(10) 0.47651(19) 0.0183(7) Uani 1 1 d . . . . .
C35 C 0.1327(2) 0.31481(10) 0.5140(2) 0.0186(7) Uani 1 1 d . . . . .
H35A H 0.1130 0.3349 0.4749 0.022 Uiso 1 1 calc R U . . .
H35B H 0.0818 0.3111 0.5483 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3366(2) 0.23227(10) 0.35344(19) 0.0184(7) Uani 1 1 d . . . . .
H36A H 0.3911 0.2376 0.3877 0.022 Uiso 1 1 calc R U . . .
H36B H 0.3413 0.2042 0.3343 0.022 Uiso 1 1 calc R U . . .
C37 C 0.6152(2) 0.24542(10) 0.49716(19) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.6346(2) 0.21570(10) 0.5523(2) 0.0208(7) Uani 1 1 d . . . . .
C39 C 0.6287(3) 0.17504(11) 0.5310(2) 0.0266(8) Uani 1 1 d . . . . .
H39 H 0.6434 0.1549 0.5680 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6020(3) 0.16298(11) 0.4577(2) 0.0289(8) Uani 1 1 d . . . . .
C41 C 0.5897(4) 0.11866(12) 0.4369(3) 0.0427(11) Uani 1 1 d . . . . .
H41A H 0.5244 0.1117 0.4361 0.064 Uiso 1 1 calc R U . . .
H41B H 0.6236 0.1019 0.4745 0.064 Uiso 1 1 calc R U . . .
H41C H 0.6132 0.1138 0.3867 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5837(2) 0.19305(11) 0.4037(2) 0.0244(7) Uani 1 1 d . . . . .
H42 H 0.5655 0.1855 0.3532 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5913(2) 0.23387(11) 0.4222(2) 0.0208(7) Uani 1 1 d . . . . .
C44 C 0.5729(2) 0.26634(10) 0.3637(2) 0.0204(7) Uani 1 1 d . . . . .
H44A H 0.6300 0.2817 0.3567 0.024 Uiso 1 1 calc R U . . .
H44B H 0.5541 0.2536 0.3146 0.024 Uiso 1 1 calc R U . . .
C45 C 0.6548(3) 0.22587(10) 0.6345(2) 0.0233(7) Uani 1 1 d . . . . .
H45A H 0.5971 0.2340 0.6575 0.028 Uiso 1 1 calc R U . . .
H45B H 0.6785 0.2015 0.6615 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3787(2) 0.28117(10) 0.73821(19) 0.0187(7) Uani 1 1 d . . . . .
C47 C 0.4650(2) 0.26916(11) 0.77040(19) 0.0199(7) Uani 1 1 d . . . . .
C48 C 0.4740(3) 0.23077(11) 0.8023(2) 0.0250(8) Uani 1 1 d . . . . .
H48 H 0.5323 0.2227 0.8233 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4015(3) 0.20384(11) 0.8046(2) 0.0269(8) Uani 1 1 d . . . . .
C50 C 0.4136(3) 0.16191(13) 0.8368(3) 0.0419(11) Uani 1 1 d . . . . .
H50A H 0.4314 0.1434 0.7968 0.063 Uiso 1 1 calc R U . . .
H50B H 0.3557 0.1528 0.8568 0.063 Uiso 1 1 calc R U . . .
H50C H 0.4615 0.1623 0.8778 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3166(3) 0.21652(11) 0.7727(2) 0.0246(8) Uani 1 1 d . . . . .
H51 H 0.2657 0.1986 0.7738 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3040(2) 0.25467(11) 0.73919(19) 0.0207(7) Uani 1 1 d . . . . .
C53 C 0.2145(2) 0.26546(10) 0.6987(2) 0.0220(7) Uani 1 1 d . . . . .
H53A H 0.2223 0.2658 0.6434 0.026 Uiso 1 1 calc R U . . .
H53B H 0.1681 0.2447 0.7094 0.026 Uiso 1 1 calc R U . . .
C54 C 0.5451(2) 0.29734(11) 0.76567(19) 0.0215(7) Uani 1 1 d . . . . .
H54A H 0.5352 0.3214 0.7975 0.026 Uiso 1 1 calc R U . . .
H54B H 0.6015 0.2836 0.7858 0.026 Uiso 1 1 calc R U . . .
C55 C 0.4033(2) 0.25343(10) 0.55844(19) 0.0183(7) Uani 1 1 d . . . . .
H55A H 0.4244 0.2385 0.5147 0.027 Uiso 1 1 calc R U . . .
H55B H 0.3377 0.2484 0.5634 0.027 Uiso 1 1 calc R U . . .
H55C H 0.4376 0.2444 0.6045 0.027 Uiso 1 1 calc R U . . .
C56 C 0.3130(4) 0.36562(16) 0.8444(3) 0.0472(12) Uani 1 1 d . . . . .
H56A H 0.3037 0.3363 0.8445 0.071 Uiso 1 1 calc R U . . .
H56B H 0.2911 0.3772 0.8912 0.071 Uiso 1 1 calc R U . . .
H56C H 0.3785 0.3715 0.8412 0.071 Uiso 1 1 calc R U . . .
C57 C 0.1648(4) 0.3496(2) 0.2860(3) 0.0594(15) Uani 1 1 d D . . . .
H57A H 0.1450 0.3220 0.2978 0.089 Uiso 1 1 calc R U . . .
H57B H 0.1270 0.3600 0.2429 0.089 Uiso 1 1 calc R U . . .
H57C H 0.1579 0.3670 0.3302 0.089 Uiso 1 1 calc R U . . .
C58 C 0.8524(3) 0.35893(13) 0.5371(2) 0.0320(9) Uani 1 1 d D . . . .
H58A H 0.8295 0.3845 0.5152 0.048 Uiso 1 1 calc R U . . .
H58B H 0.9040 0.3493 0.5086 0.048 Uiso 1 1 calc R U . . .
H58C H 0.8729 0.3632 0.5902 0.048 Uiso 1 1 calc R U . . .
Br1 Br 0.63923(2) 0.38101(2) 0.41775(2) 0.01856(7) Uani 1 1 d . . . . .
Br2 Br 0.49361(2) 0.41339(2) 0.70914(2) 0.01809(7) Uani 1 1 d . . . . .
Br3 Br 0.25576(2) 0.41458(2) 0.44217(2) 0.01787(7) Uani 1 1 d . . . . .
Br4 Br 0.96879(3) 0.29728(2) 0.68594(2) 0.03183(9) Uani 1 1 d . . . . .
N1S N 0.3727(3) 0.31231(15) 1.0759(2) 0.0512(11) Uani 1 1 d . . . . .
C2S C 0.3577(3) 0.29119(16) 1.0259(3) 0.0402(11) Uani 1 1 d . . . . .
C3S C 0.3403(3) 0.26417(14) 0.9627(3) 0.0411(10) Uani 1 1 d . . . . .
H3S1 H 0.3952 0.2623 0.9332 0.062 Uiso 1 1 calc R U . . .
H3S2 H 0.2889 0.2745 0.9304 0.062 Uiso 1 1 calc R U . . .
H3S3 H 0.3248 0.2373 0.9815 0.062 Uiso 1 1 calc R U . . .
N4S N 0.2370(5) 0.46315(16) 0.8219(3) 0.0787(17) Uani 1 1 d . . . . .
C5S C 0.2179(4) 0.49644(19) 0.8188(3) 0.0591(14) Uani 1 1 d . . . . .
C6S C 0.1957(5) 0.53938(19) 0.8143(4) 0.0722(19) Uani 1 1 d . . . . .
H6S1 H 0.1883 0.5500 0.8655 0.108 Uiso 1 1 calc R U . . .
H6S2 H 0.1385 0.5431 0.7836 0.108 Uiso 1 1 calc R U . . .
H6S3 H 0.2455 0.5539 0.7909 0.108 Uiso 1 1 calc R U . . .
N7S N 0.7617(6) 0.4134(2) 0.9510(4) 0.112(3) Uani 1 1 d . . . . .
C8S C 0.7222(4) 0.4362(2) 0.9094(4) 0.0636(16) Uani 1 1 d . . . . .
C9S C 0.6716(5) 0.4637(2) 0.8603(4) 0.076(2) Uani 1 1 d . . . . .
H9S1 H 0.6130 0.4702 0.8821 0.114 Uiso 1 1 calc R U . . .
H9S2 H 0.6601 0.4511 0.8104 0.114 Uiso 1 1 calc R U . . .
H9S3 H 0.7072 0.4886 0.8547 0.114 Uiso 1 1 calc R U . . .
N10S N 0.9854(10) 0.3968(4) 0.1466(8) 0.207(6) Uani 1 1 d . U . . .
C11S C 0.9332(9) 0.3748(4) 0.1126(7) 0.123(4) Uani 1 1 d . U . . .
C12S C 0.8740(8) 0.3502(2) 0.0685(7) 0.130(4) Uani 1 1 d . U . . .
H12A H 0.8427 0.3665 0.0287 0.195 Uiso 1 1 calc R U . . .
H12B H 0.8284 0.3382 0.1006 0.195 Uiso 1 1 calc R U . . .
H12C H 0.9092 0.3287 0.0453 0.195 Uiso 1 1 calc R U . . .
N13S N 0.2540(7) 0.4139(3) 0.1653(6) 0.150(4) Uani 1 1 d . U . . .
C14S C 0.2925(8) 0.4200(4) 0.1034(8) 0.131(4) Uani 1 1 d . U . . .
C15S C 0.3368(9) 0.4247(4) 0.0372(6) 0.159(5) Uani 1 1 d . U . . .
H15A H 0.3993 0.4344 0.0488 0.239 Uiso 1 1 calc R U . . .
H15B H 0.3034 0.4443 0.0046 0.239 Uiso 1 1 calc R U . . .
H15C H 0.3391 0.3986 0.0109 0.239 Uiso 1 1 calc R U . . .
O16S O 0.9508(10) 0.4987(5) 1.0031(8) 0.147(5) Uani 0.5 1 d D U P A -1
H16S H 0.9790(11) 0.4767(6) 1.0137(8) 0.177 Uiso 0.5 1 d DR U P A -1
C17S C 0.8569(12) 0.5065(5) 0.9989(9) 0.091(4) Uani 0.5 1 d . U P A -1
H17C H 0.8425 0.5259 0.9579 0.136 Uiso 0.5 1 calc R U P A -1
H17D H 0.8389 0.5179 1.0471 0.136 Uiso 0.5 1 calc R U P A -1
H17E H 0.8233 0.4813 0.9887 0.136 Uiso 0.5 1 calc R U P A -1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mn1 O2 180.0 . 3_666
O2 Mn1 O1 79.31(8) . 3_666
O2 Mn1 O1 100.69(8) 3_666 3_666
O2 Mn1 O1 100.69(8) . .
O2 Mn1 O1 79.31(8) 3_666 .
O1 Mn1 O1 180.0 3_666 .
O2 Mn1 O3 80.77(8) . 3_666
O2 Mn1 O3 99.23(8) 3_666 3_666
O1 Mn1 O3 101.18(8) 3_666 3_666
O1 Mn1 O3 78.82(8) . 3_666
O2 Mn1 O3 99.23(8) . .
O2 Mn1 O3 80.77(8) 3_666 .
O1 Mn1 O3 78.83(8) 3_666 .
O1 Mn1 O3 101.18(8) . .
O3 Mn1 O3 180.0 3_666 .
O1 Mn2 O4 85.85(10) . .
O1 Mn2 O5 95.78(10) . .
O4 Mn2 O5 171.50(10) . .
O1 Mn2 O6 179.35(10) . .
O4 Mn2 O6 94.15(10) . .
O5 Mn2 O6 84.31(10) . .
O1 Mn2 Br3 98.03(7) . .
O4 Mn2 Br3 88.75(7) . .
O5 Mn2 Br3 99.25(7) . .
O6 Mn2 Br3 81.32(7) . .
O1 Mn2 Br1 97.32(7) . .
O4 Mn2 Br1 86.34(7) . .
O5 Mn2 Br1 85.18(7) . .
O6 Mn2 Br1 83.33(7) . .
Br3 Mn2 Br1 163.49(2) . .
O1 Mn2 Mn4 95.92(7) . .
O4 Mn2 Mn4 31.66(6) . .
O5 Mn2 Mn4 155.39(7) . .
O6 Mn2 Mn4 83.76(7) . .
Br3 Mn2 Mn4 57.658(14) . .
Br1 Mn2 Mn4 114.614(18) . .
O1 Mn2 Mn3 94.99(7) . .
O4 Mn2 Mn3 31.07(7) . .
O5 Mn2 Mn3 140.46(7) . .
O6 Mn2 Mn3 85.33(7) . .
Br3 Mn2 Mn3 116.687(19) . .
Br1 Mn2 Mn3 55.725(13) . .
Mn4 Mn2 Mn3 59.495(15) . .
O2 Mn3 O4 85.60(10) . .
O2 Mn3 O7 96.00(10) . .
O4 Mn3 O7 174.31(10) . .
O2 Mn3 O8 175.85(10) . .
O4 Mn3 O8 94.00(10) . .
O7 Mn3 O8 84.81(9) . .
O2 Mn3 Br2 99.64(7) . .
O4 Mn3 Br2 87.12(7) . .
O7 Mn3 Br2 87.22(7) . .
O8 Mn3 Br2 84.46(7) . .
O2 Mn3 Br1 96.79(7) . .
O4 Mn3 Br1 88.93(7) . .
O7 Mn3 Br1 96.29(7) . .
O8 Mn3 Br1 79.07(7) . .
Br2 Mn3 Br1 162.75(2) . .
O2 Mn3 Mn4 95.92(7) . .
O4 Mn3 Mn4 32.28(7) . .
O7 Mn3 Mn4 142.03(7) . .
O8 Mn3 Mn4 85.85(7) . .
Br2 Mn3 Mn4 55.255(14) . .
Br1 Mn3 Mn4 117.838(19) . .
O2 Mn3 Mn2 94.55(7) . .
O4 Mn3 Mn2 31.09(7) . .
O7 Mn3 Mn2 153.52(7) . .
O8 Mn3 Mn2 83.06(7) . .
Br2 Mn3 Mn2 114.809(18) . .
Br1 Mn3 Mn2 58.311(14) . .
Mn4 Mn3 Mn2 60.173(15) . .
O3 Mn4 O4 85.30(10) . .
O3 Mn4 O9 96.33(10) . .
O4 Mn4 O9 172.48(10) . .
O3 Mn4 O10 176.89(10) . .
O4 Mn4 O10 94.06(9) . .
O9 Mn4 O10 84.70(9) . .
O3 Mn4 Br2 96.67(7) . .
O4 Mn4 Br2 88.81(7) . .
O9 Mn4 Br2 98.27(7) . .
O10 Mn4 Br2 80.27(7) . .
O3 Mn4 Br3 98.66(7) . .
O4 Mn4 Br3 84.67(7) . .
O9 Mn4 Br3 87.83(7) . .
O10 Mn4 Br3 84.30(7) . .
Br2 Mn4 Br3 162.77(2) . .
O3 Mn4 Mn3 94.11(7) . .
O4 Mn4 Mn3 32.04(7) . .
O9 Mn4 Mn3 154.36(7) . .
O10 Mn4 Mn3 83.79(7) . .
Br2 Mn4 Mn3 57.187(14) . .
Br3 Mn4 Mn3 113.659(18) . .
O3 Mn4 Mn2 95.68(7) . .
O4 Mn4 Mn2 31.44(7) . .
O9 Mn4 Mn2 141.07(7) . .
O10 Mn4 Mn2 85.29(7) . .
Br2 Mn4 Mn2 116.876(19) . .
Br3 Mn4 Mn2 53.763(14) . .
Mn3 Mn4 Mn2 60.333(15) . .
O13 Mn5 O10 84.53(10) . .
O13 Mn5 O12 95.00(10) . .
O10 Mn5 O12 175.79(10) . .
O13 Mn5 O6 174.96(10) . .
O10 Mn5 O6 95.90(9) . .
O12 Mn5 O6 84.94(9) . .
O13 Mn5 O11 104.28(9) . .
O10 Mn5 O11 81.36(9) . .
O12 Mn5 O11 94.72(9) . .
O6 Mn5 O11 80.73(9) . .
O13 Mn5 Br3 95.05(7) . .
O10 Mn5 Br3 87.13(7) . .
O12 Mn5 Br3 97.09(7) . .
O6 Mn5 Br3 79.97(7) . .
O11 Mn5 Br3 156.33(6) . .
O13 Mn5 Mn7 97.27(7) . .
O10 Mn5 Mn7 36.66(7) . .
O12 Mn5 Mn7 139.52(7) . .
O6 Mn5 Mn7 85.95(7) . .
O11 Mn5 Mn7 44.86(6) . .
Br3 Mn5 Mn7 119.919(19) . .
O13 Mn5 Mn6 148.73(8) . .
O10 Mn5 Mn6 86.54(7) . .
O12 Mn5 Mn6 91.76(7) . .
O6 Mn5 Mn6 36.22(7) . .
O11 Mn5 Mn6 44.64(6) . .
Br3 Mn5 Mn6 114.367(19) . .
Mn7 Mn5 Mn6 59.683(15) . .
O13 Mn5 Mn8 41.66(7) . .
O10 Mn5 Mn8 42.89(7) . .
O12 Mn5 Mn8 136.38(7) . .
O6 Mn5 Mn8 138.68(7) . .
O11 Mn5 Mn8 92.91(6) . .
Br3 Mn5 Mn8 92.590(17) . .
Mn7 Mn5 Mn8 62.651(15) . .
Mn6 Mn5 Mn8 122.32(2) . .
O15 Mn6 O6 84.34(10) . .
O15 Mn6 O14 95.04(10) . .
O6 Mn6 O14 175.89(10) . .
O15 Mn6 O8 174.63(10) . .
O6 Mn6 O8 95.35(9) . .
O14 Mn6 O8 85.65(9) . .
O15 Mn6 O11 103.35(10) . .
O6 Mn6 O11 81.64(9) . .
O14 Mn6 O11 94.57(9) . .
O8 Mn6 O11 81.88(9) . .
O15 Mn6 Br1 94.26(7) . .
O6 Mn6 Br1 87.38(7) . .
O14 Mn6 Br1 96.73(7) . .
O8 Mn6 Br1 80.37(7) . .
O11 Mn6 Br1 158.12(6) . .
O15 Mn6 Mn7 148.25(7) . .
O6 Mn6 Mn7 86.69(7) . .
O14 Mn6 Mn7 91.76(7) . .
O8 Mn6 Mn7 36.87(6) . .
O11 Mn6 Mn7 45.10(6) . .
Br1 Mn6 Mn7 115.705(19) . .
O15 Mn6 Mn5 96.45(7) . .
O6 Mn6 Mn5 36.71(7) . .
O14 Mn6 Mn5 139.59(7) . .
O8 Mn6 Mn5 86.38(7) . .
O11 Mn6 Mn5 45.07(6) . .
Br1 Mn6 Mn5 120.774(19) . .
Mn7 Mn6 Mn5 60.098(15) . .
O15 Mn6 Mn9 41.54(7) . .
O6 Mn6 Mn9 42.82(7) . .
O14 Mn6 Mn9 136.32(7) . .
O8 Mn6 Mn9 138.04(7) . .
O11 Mn6 Mn9 92.52(6) . .
Br1 Mn6 Mn9 92.169(17) . .
Mn7 Mn6 Mn9 122.23(2) . .
Mn5 Mn6 Mn9 62.146(16) . .
O17 Mn7 O16 94.96(10) . .
O17 Mn7 O8 84.10(10) . .
O16 Mn7 O8 175.35(10) . .
O17 Mn7 O10 176.01(10) . .
O16 Mn7 O10 85.46(10) . .
O8 Mn7 O10 95.79(9) . .
O17 Mn7 O11 102.61(9) . .
O16 Mn7 O11 93.79(9) . .
O8 Mn7 O11 82.00(9) . .
O10 Mn7 O11 81.31(9) . .
O17 Mn7 Br2 95.81(8) . .
O16 Mn7 Br2 98.26(7) . .
O8 Mn7 Br2 86.36(7) . .
O10 Mn7 Br2 80.20(7) . .
O11 Mn7 Br2 157.00(6) . .
O17 Mn7 Mn6 95.48(7) . .
O16 Mn7 Mn6 138.73(7) . .
O8 Mn7 Mn6 37.14(7) . .
O10 Mn7 Mn6 86.77(7) . .
O11 Mn7 Mn6 44.95(6) . .
Br2 Mn7 Mn6 120.154(19) . .
O17 Mn7 Mn5 147.50(8) . .
O16 Mn7 Mn5 91.73(7) . .
O8 Mn7 Mn5 86.68(7) . .
O10 Mn7 Mn5 36.33(6) . .
O11 Mn7 Mn5 45.14(6) . .
Br2 Mn7 Mn5 114.645(19) . .
Mn6 Mn7 Mn5 60.218(15) . .
O17 Mn7 Mn10 41.22(7) . .
O16 Mn7 Mn10 135.96(7) . .
O8 Mn7 Mn10 42.88(7) . .
O10 Mn7 Mn10 138.57(7) . .
O11 Mn7 Mn10 92.90(6) . .
Br2 Mn7 Mn10 91.948(17) . .
Mn6 Mn7 Mn10 62.177(15) . .
Mn5 Mn7 Mn10 122.35(2) . .
O20 Mn8 O13 173.38(10) . .
O20 Mn8 O10 115.85(10) . .
O13 Mn8 O10 70.11(8) . .
O20 Mn8 O18 87.34(10) . .
O13 Mn8 O18 90.15(9) . .
O10 Mn8 O18 134.04(9) . .
O20 Mn8 O19 85.62(10) . .
O13 Mn8 O19 88.01(9) . .
O10 Mn8 O19 134.25(8) . .
O18 Mn8 O19 83.39(9) . .
O20 Mn8 O9 82.23(9) . .
O13 Mn8 O9 103.13(9) . .
O10 Mn8 O9 69.03(8) . .
O18 Mn8 O9 76.31(8) . .
O19 Mn8 O9 156.72(8) . .
O20 Mn8 O16 83.33(10) . .
O13 Mn8 O16 96.69(8) . .
O10 Mn8 O16 69.17(8) . .
O18 Mn8 O16 156.48(9) . .
O19 Mn8 O16 74.43(8) . .
O9 Mn8 O16 123.37(8) . .
O20 Mn8 Mn5 151.25(8) . .
O13 Mn8 Mn5 34.53(6) . .
O10 Mn8 Mn5 35.59(6) . .
O18 Mn8 Mn5 115.48(7) . .
O19 Mn8 Mn5 112.93(7) . .
O9 Mn8 Mn5 86.40(6) . .
O16 Mn8 Mn5 81.07(6) . .
O23 Mn9 O15 88.77(10) . .
O23 Mn9 O21 88.04(11) . .
O15 Mn9 O21 173.45(10) . .
O23 Mn9 O6 133.80(9) . .
O15 Mn9 O6 69.83(8) . .
O21 Mn9 O6 116.34(10) . .
O23 Mn9 O12 155.43(9) . .
O15 Mn9 O12 97.38(9) . .
O21 Mn9 O12 83.26(10) . .
O6 Mn9 O12 70.18(8) . .
O23 Mn9 O5 77.73(9) . .
O15 Mn9 O5 102.84(9) . .
O21 Mn9 O5 82.06(10) . .
O6 Mn9 O5 68.52(8) . .
O12 Mn9 O5 123.37(8) . .
O23 Mn9 O22 79.49(9) . .
O15 Mn9 O22 85.74(9) . .
O21 Mn9 O22 88.05(10) . .
O6 Mn9 O22 135.61(8) . .
O12 Mn9 O22 77.28(8) . .
O5 Mn9 O22 155.42(8) . .
O23 Mn9 Mn6 114.32(8) . .
O15 Mn9 Mn6 34.36(6) . .
O21 Mn9 Mn6 151.70(8) . .
O6 Mn9 Mn6 35.49(6) . .
O12 Mn9 Mn6 82.15(6) . .
O5 Mn9 Mn6 85.93(6) . .
O22 Mn9 Mn6 112.04(6) . .
O17 Mn10 O26 95.27(9) . .
O17 Mn10 O8 70.52(8) . .
O26 Mn10 O8 136.90(9) . .
O17 Mn10 O25 88.14(9) . .
O26 Mn10 O25 78.97(9) . .
O8 Mn10 O25 137.94(9) . .
O17 Mn10 O24 171.66(10) . .
O26 Mn10 O24 92.81(10) . .
O8 Mn10 O24 104.70(10) . .
O25 Mn10 O24 91.39(10) . .
O17 Mn10 O14 95.84(9) . .
O26 Mn10 O14 152.47(9) . .
O8 Mn10 O14 70.63(8) . .
O25 Mn10 O14 76.30(9) . .
O24 Mn10 O14 75.97(9) . .
O17 Mn10 O7 104.36(9) . .
O26 Mn10 O7 76.88(8) . .
O8 Mn10 O7 68.38(8) . .
O25 Mn10 O7 153.66(9) . .
O24 Mn10 O7 79.49(9) . .
O14 Mn10 O7 124.12(8) . .
O17 Mn10 Mn7 34.59(6) . .
O26 Mn10 Mn7 120.02(7) . .
O8 Mn10 Mn7 35.94(6) . .
O25 Mn10 Mn7 115.06(7) . .
O24 Mn10 Mn7 140.18(8) . .
O14 Mn10 Mn7 81.88(6) . .
O7 Mn10 Mn7 86.39(6) . .
C9 O1 Mn2 117.07(19) . .
C9 O1 Mn1 129.35(19) . .
Mn2 O1 Mn1 111.28(10) . .
C18 O2 Mn3 117.60(19) . .
C18 O2 Mn1 127.43(19) . .
Mn3 O2 Mn1 111.84(10) . .
C26 O3 Mn4 116.43(19) . .
C26 O3 Mn1 130.67(18) . .
Mn4 O3 Mn1 111.37(10) . .
Mn3 O4 Mn2 117.83(11) . .
Mn3 O4 Mn4 115.68(11) . .
Mn2 O4 Mn4 116.90(11) . .
C1 O5 Mn2 121.2(2) . .
C1 O5 Mn9 134.6(2) . .
Mn2 O5 Mn9 101.86(10) . .
Mn6 O6 Mn2 118.34(11) . .
Mn6 O6 Mn5 107.07(11) . .
Mn2 O6 Mn5 120.17(11) . .
Mn6 O6 Mn9 101.68(9) . .
Mn2 O6 Mn9 103.91(10) . .
Mn5 O6 Mn9 102.64(9) . .
C10 O7 Mn3 122.9(2) . .
C10 O7 Mn10 134.9(2) . .
Mn3 O7 Mn10 101.33(9) . .
Mn7 O8 Mn3 116.94(11) . .
Mn7 O8 Mn6 105.99(10) . .
Mn3 O8 Mn6 122.37(11) . .
Mn7 O8 Mn10 101.18(9) . .
Mn3 O8 Mn10 104.70(10) . .
Mn6 O8 Mn10 102.48(9) . .
C19 O9 Mn4 119.2(2) . .
C19 O9 Mn8 135.2(2) . .
Mn4 O9 Mn8 101.70(9) . .
Mn5 O10 Mn4 116.91(11) . .
Mn5 O10 Mn7 107.01(10) . .
Mn4 O10 Mn7 121.15(11) . .
Mn5 O10 Mn8 101.52(9) . .
Mn4 O10 Mn8 103.68(9) . .
Mn7 O10 Mn8 103.74(10) . .
C55 O11 Mn6 124.72(19) . .
C55 O11 Mn7 124.13(19) . .
Mn6 O11 Mn7 89.95(8) . .
C55 O11 Mn5 126.74(19) . .
Mn6 O11 Mn5 90.29(9) . .
Mn7 O11 Mn5 90.01(8) . .
C28 O12 Mn5 118.2(2) . .
C28 O12 Mn9 134.9(2) . .
Mn5 O12 Mn9 101.57(9) . .
C35 O13 Mn5 116.8(2) . .
C35 O13 Mn8 137.6(2) . .
Mn5 O13 Mn8 103.80(10) . .
C37 O14 Mn6 119.9(2) . .
C37 O14 Mn10 134.7(2) . .
Mn6 O14 Mn10 100.54(10) . .
C44 O15 Mn6 117.1(2) . .
C44 O15 Mn9 137.5(2) . .
Mn6 O15 Mn9 104.11(10) . .
C46 O16 Mn7 120.1(2) . .
C46 O16 Mn8 135.2(2) . .
Mn7 O16 Mn8 100.78(10) . .
C54 O17 Mn7 117.3(2) . .
C54 O17 Mn10 136.1(2) . .
Mn7 O17 Mn10 104.19(10) . .
C27 O18 Mn8 116.8(2) . .
C27 O18 H18 103.5 . .
Mn8 O18 H18 126.2 . .
C53 O19 Mn8 116.76(19) . .
C53 O19 H19 108.2 . .
Mn8 O19 H19 109.5 . .
C56 O20 Mn8 128.6(3) . .
C56 O20 H20 110.7 . .
Mn8 O20 H20 117.1 . .
C57 O21 Mn9 130.5(3) . .
C57 O21 H21A 97.6(10) . .
Mn9 O21 H21A 124.0(18) . .
C36 O22 Mn9 110.70(18) . .
C36 O22 H22 107.4 . .
Mn9 O22 H22 104.4 . .
C8 O23 Mn9 117.6(2) . .
C8 O23 H23 106.7 . .
Mn9 O23 H23 118.3 . .
C58 O24 Mn10 125.5(2) . .
C58 O24 H24A 100.8(11) . .
Mn10 O24 H24A 75(3) . .
C45 O25 Mn10 117.8(2) . .
C45 O25 H25 119.5 . .
Mn10 O25 H25 103.4 . .
C17 O26 Mn10 120.5(2) . .
C17 O26 H26 110.3 . .
Mn10 O26 H26 118.8 . .
O5 C1 C2 120.9(3) . .
O5 C1 C7 119.2(3) . .
C2 C1 C7 119.9(3) . .
C3 C2 C1 119.4(3) . .
C3 C2 C9 121.6(3) . .
C1 C2 C9 119.0(3) . .
C4 C3 C2 121.8(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C6 117.8(3) . .
C3 C4 C5 121.6(4) . .
C6 C4 C5 120.6(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C4 122.0(3) . .
C7 C6 H6 119.0 . .
C4 C6 H6 119.0 . .
C6 C7 C1 118.9(3) . .
C6 C7 C8 121.7(3) . .
C1 C7 C8 119.3(3) . .
O23 C8 C7 114.0(3) . .
O23 C8 H8A 108.8 . .
C7 C8 H8A 108.8 . .
O23 C8 H8B 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O1 C9 C2 112.6(3) . .
O1 C9 H9A 109.1 . .
C2 C9 H9A 109.1 . .
O1 C9 H9B 109.1 . .
C2 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O7 C10 C11 121.5(3) . .
O7 C10 C16 118.7(3) . .
C11 C10 C16 119.9(3) . .
C12 C11 C10 119.1(3) . .
C12 C11 C18 121.1(3) . .
C10 C11 C18 119.8(3) . .
C13 C12 C11 122.1(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C15 C13 C12 117.7(3) . .
C15 C13 C14 120.9(3) . .
C12 C13 C14 121.3(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 C16 121.9(3) . .
C13 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C16 C10 119.1(3) . .
C15 C16 C17 121.2(3) . .
C10 C16 C17 119.5(3) . .
O26 C17 C16 115.5(3) . .
O26 C17 H17A 108.4 . .
C16 C17 H17A 108.4 . .
O26 C17 H17B 108.4 . .
C16 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
O2 C18 C11 113.2(3) . .
O2 C18 H18A 108.9 . .
C11 C18 H18A 108.9 . .
O2 C18 H18B 108.9 . .
C11 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O9 C19 C25 120.6(3) . .
O9 C19 C20 119.6(3) . .
C25 C19 C20 119.8(3) . .
C21 C20 C19 118.8(3) . .
C21 C20 C27 120.3(3) . .
C19 C20 C27 120.6(3) . .
C20 C21 C22 122.3(3) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C21 C22 C24 117.7(3) . .
C21 C22 C23 120.9(3) . .
C24 C22 C23 121.4(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C22 121.7(3) . .
C25 C24 H24 119.2 . .
C22 C24 H24 119.2 . .
C24 C25 C19 119.7(3) . .
C24 C25 C26 121.6(3) . .
C19 C25 C26 118.6(3) . .
O3 C26 C25 111.3(3) . .
O3 C26 H26A 109.4 . .
C25 C26 H26A 109.4 . .
O3 C26 H26B 109.4 . .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
O18 C27 C20 112.3(3) . .
O18 C27 H27A 109.1 . .
C20 C27 H27A 109.1 . .
O18 C27 H27B 109.1 . .
C20 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
O12 C28 C29 119.7(3) . .
O12 C28 C34 120.2(3) . .
C29 C28 C34 120.0(3) . .
C30 C29 C28 118.7(3) . .
C30 C29 C36 120.0(3) . .
C28 C29 C36 120.9(3) . .
C31 C30 C29 122.6(3) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C33 117.8(3) . .
C30 C31 C32 120.8(3) . .
C33 C31 C32 121.5(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C31 121.4(3) . .
C34 C33 H33 119.3 . .
C31 C33 H33 119.3 . .
C33 C34 C28 119.6(3) . .
C33 C34 C35 121.5(3) . .
C28 C34 C35 118.8(3) . .
O13 C35 C34 110.7(3) . .
O13 C35 H35A 109.5 . .
C34 C35 H35A 109.5 . .
O13 C35 H35B 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
O22 C36 C29 112.0(3) . .
O22 C36 H36A 109.2 . .
C29 C36 H36A 109.2 . .
O22 C36 H36B 109.2 . .
C29 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
O14 C37 C38 120.5(3) . .
O14 C37 C43 119.8(3) . .
C38 C37 C43 119.7(3) . .
C39 C38 C37 118.7(3) . .
C39 C38 C45 118.7(3) . .
C37 C38 C45 122.4(3) . .
C40 C39 C38 122.4(4) . .
C40 C39 H39 118.8 . .
C38 C39 H39 118.8 . .
C39 C40 C42 117.8(3) . .
C39 C40 C41 121.7(4) . .
C42 C40 C41 120.5(4) . .
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 . .
C43 C42 C40 121.4(4) . .
C43 C42 H42 119.3 . .
C40 C42 H42 119.3 . .
C42 C43 C37 119.8(3) . .
C42 C43 C44 121.4(3) . .
C37 C43 C44 118.7(3) . .
O15 C44 C43 111.8(3) . .
O15 C44 H44A 109.3 . .
C43 C44 H44A 109.3 . .
O15 C44 H44B 109.3 . .
C43 C44 H44B 109.3 . .
H44A C44 H44B 107.9 . .
O25 C45 C38 112.2(3) . .
O25 C45 H45A 109.2 . .
C38 C45 H45A 109.2 . .
O25 C45 H45B 109.2 . .
C38 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
O16 C46 C52 119.8(3) . .
O16 C46 C47 120.3(3) . .
C52 C46 C47 119.9(3) . .
C48 C47 C46 118.9(3) . .
C48 C47 C54 122.1(3) . .
C46 C47 C54 119.0(3) . .
C49 C48 C47 122.8(3) . .
C49 C48 H48 118.6 . .
C47 C48 H48 118.6 . .
C48 C49 C51 117.2(3) . .
C48 C49 C50 121.9(4) . .
C51 C49 C50 120.8(4) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 C52 122.3(3) . .
C49 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C46 C52 C51 118.9(3) . .
C46 C52 C53 120.3(3) . .
C51 C52 C53 120.6(3) . .
O19 C53 C52 111.0(3) . .
O19 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
O19 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
O17 C54 C47 111.5(3) . .
O17 C54 H54A 109.3 . .
C47 C54 H54A 109.3 . .
O17 C54 H54B 109.3 . .
C47 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
O11 C55 H55A 109.5 . .
O11 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O11 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O20 C56 H56A 109.5 . .
O20 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O20 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O21 C57 H57A 109.5 . .
O21 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O21 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O24 C58 H58A 109.5 . .
O24 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O24 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
Mn6 Br1 Mn3 71.418(15) . .
Mn6 Br1 Mn2 67.989(15) . .
Mn3 Br1 Mn2 65.964(15) . .
Mn7 Br2 Mn4 72.279(15) . .
Mn7 Br2 Mn3 69.386(15) . .
Mn4 Br2 Mn3 67.558(15) . .
Mn2 Br3 Mn5 72.775(15) . .
Mn2 Br3 Mn4 68.579(15) . .
Mn5 Br3 Mn4 69.230(15) . .
N1S C2S C3S 179.0(6) . .
C2S C3S H3S1 109.5 . .
C2S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C2S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N4S C5S C6S 178.6(8) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
N7S C8S C9S 178.1(8) . .
C8S C9S H9S1 109.5 . .
C8S C9S H9S2 109.5 . .
H9S1 C9S H9S2 109.5 . .
C8S C9S H9S3 109.5 . .
H9S1 C9S H9S3 109.5 . .
H9S2 C9S H9S3 109.5 . .
N10S C11S C12S 176.3(16) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N13S C14S C15S 176.8(15) . .
C14S C15S H15A 109.5 . .
C14S C15S H15B 109.5 . .
H15A C15S H15B 109.5 . .
C14S C15S H15C 109.5 . .
H15A C15S H15C 109.5 . .
H15B C15S H15C 109.5 . .
C17S O16S H16S 129.3 . .
O16S C17S H17C 109.5 . .
O16S C17S H17D 109.5 . .
H17C C17S H17D 109.5 . .
O16S C17S H17E 109.5 . .
H17C C17S H17E 109.5 . .
H17D C17S H17E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.283(2) .
Mn1 O2 2.283(2) 3_666
Mn1 O1 2.311(2) 3_666
Mn1 O1 2.311(2) .
Mn1 O3 2.346(2) 3_666
Mn1 O3 2.346(2) .
Mn2 O1 1.845(2) .
Mn2 O4 1.886(2) .
Mn2 O5 1.901(2) .
Mn2 O6 1.916(2) .
Mn2 Br3 2.7940(6) .
Mn2 Br1 3.0093(6) .
Mn2 Mn4 3.2247(7) .
Mn2 Mn3 3.2299(7) .
Mn3 O2 1.846(2) .
Mn3 O4 1.885(2) .
Mn3 O7 1.893(2) .
Mn3 O8 1.924(2) .
Mn3 Br2 2.9122(6) .
Mn3 Br1 2.9224(6) .
Mn3 Mn4 3.2026(7) .
Mn4 O3 1.845(2) .
Mn4 O4 1.898(2) .
Mn4 O9 1.905(2) .
Mn4 O10 1.925(2) .
Mn4 Br2 2.8472(6) .
Mn4 Br3 2.9266(6) .
Mn5 O13 1.882(2) .
Mn5 O10 1.915(2) .
Mn5 O12 1.918(2) .
Mn5 O6 1.936(2) .
Mn5 O11 2.191(2) .
Mn5 Br3 2.8329(6) .
Mn5 Mn7 3.0918(7) .
Mn5 Mn6 3.0956(7) .
Mn5 Mn8 3.2247(7) .
Mn6 O15 1.878(2) .
Mn6 O6 1.914(2) .
Mn6 O14 1.917(2) .
Mn6 O8 1.934(2) .
Mn6 O11 2.175(2) .
Mn6 Br1 2.8681(6) .
Mn6 Mn7 3.0789(7) .
Mn6 Mn9 3.2276(7) .
Mn7 O17 1.881(2) .
Mn7 O16 1.906(2) .
Mn7 O8 1.922(2) .
Mn7 O10 1.931(2) .
Mn7 O11 2.181(2) .
Mn7 Br2 2.8463(6) .
Mn7 Mn10 3.2124(7) .
Mn8 O20 2.166(3) .
Mn8 O13 2.207(2) .
Mn8 O10 2.240(2) .
Mn8 O18 2.247(2) .
Mn8 O19 2.250(2) .
Mn8 O9 2.312(2) .
Mn8 O16 2.344(2) .
Mn9 O23 2.198(3) .
Mn9 O15 2.207(2) .
Mn9 O21 2.213(3) .
Mn9 O6 2.240(2) .
Mn9 O12 2.286(2) .
Mn9 O5 2.309(2) .
Mn9 O22 2.324(2) .
Mn10 O17 2.184(2) .
Mn10 O26 2.191(2) .
Mn10 O8 2.228(2) .
Mn10 O25 2.244(2) .
Mn10 O24 2.265(3) .
Mn10 O14 2.298(2) .
Mn10 O7 2.349(2) .
O1 C9 1.433(4) .
O2 C18 1.429(4) .
O3 C26 1.437(4) .
O5 C1 1.352(4) .
O7 C10 1.357(4) .
O9 C19 1.360(4) .
O11 C55 1.410(4) .
O12 C28 1.360(4) .
O13 C35 1.434(4) .
O14 C37 1.360(4) .
O15 C44 1.432(4) .
O16 C46 1.357(4) .
O17 C54 1.430(4) .
O18 C27 1.452(4) .
O18 H18 0.842(10) .
O19 C53 1.445(4) .
O19 H19 0.847(10) .
O20 C56 1.423(5) .
O20 H20 0.852(10) .
O21 C57 1.445(6) .
O21 H21A 0.870(10) .
O22 C36 1.455(4) .
O22 H22 0.846(10) .
O23 C8 1.446(4) .
O23 H23 0.843(10) .
O24 C58 1.417(5) .
O24 H24A 0.855(10) .
O25 C45 1.446(4) .
O25 H25 0.843(10) .
O26 C17 1.438(4) .
O26 H26 0.847(10) .
C1 C2 1.401(5) .
C1 C7 1.410(5) .
C2 C3 1.394(5) .
C2 C9 1.508(5) .
C3 C4 1.392(5) .
C3 H3 0.9500 .
C4 C6 1.402(5) .
C4 C5 1.510(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.389(5) .
C6 H6 0.9500 .
C7 C8 1.500(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.394(5) .
C10 C16 1.401(5) .
C11 C12 1.392(5) .
C11 C18 1.508(5) .
C12 C13 1.389(5) .
C12 H12 0.9500 .
C13 C15 1.388(5) .
C13 C14 1.517(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.392(5) .
C15 H15 0.9500 .
C16 C17 1.492(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C25 1.399(5) .
C19 C20 1.408(5) .
C20 C21 1.388(5) .
C20 C27 1.497(5) .
C21 C22 1.394(5) .
C21 H21 0.9500 .
C22 C24 1.397(5) .
C22 C23 1.514(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.383(5) .
C24 H24 0.9500 .
C25 C26 1.515(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.399(5) .
C28 C34 1.400(5) .
C29 C30 1.394(5) .
C29 C36 1.504(5) .
C30 C31 1.385(5) .
C30 H30 0.9500 .
C31 C33 1.398(5) .
C31 C32 1.509(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.393(5) .
C33 H33 0.9500 .
C34 C35 1.505(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.402(5) .
C37 C43 1.405(5) .
C38 C39 1.397(5) .
C38 C45 1.505(5) .
C39 C40 1.392(6) .
C39 H39 0.9500 .
C40 C42 1.393(6) .
C40 C41 1.519(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.392(5) .
C42 H42 0.9500 .
C43 C44 1.505(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C52 1.400(5) .
C46 C47 1.411(5) .
C47 C48 1.392(5) .
C47 C54 1.500(5) .
C48 C49 1.385(5) .
C48 H48 0.9500 .
C49 C51 1.398(5) .
C49 C50 1.505(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.401(5) .
C51 H51 0.9500 .
C52 C53 1.498(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
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 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
N1S C2S 1.137(6) .
C2S C3S 1.443(6) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
N4S C5S 1.136(7) .
C5S C6S 1.457(8) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N7S C8S 1.180(9) .
C8S C9S 1.436(9) .
C9S H9S1 0.9800 .
C9S H9S2 0.9800 .
C9S H9S3 0.9800 .
N10S C11S 1.194(16) .
C11S C12S 1.393(15) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N13S C14S 1.272(14) .
C14S C15S 1.373(15) .
C15S H15A 0.9800 .
C15S H15B 0.9800 .
C15S H15C 0.9800 .
O16S C17S 1.39(2) .
O16S H16S 0.850(10) .
C17S H17C 0.9800 .
C17S H17D 0.9800 .
C17S H17E 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18 Br4 0.84 2.67 3.422(2) 150 1_455
O19 H19 Br4 0.85 2.33 3.166(2) 171 1_455
O20 H20 N4S 0.85 1.95 2.783(6) 167 .
O21 H21A N13S 0.870(10) 1.939(16) 2.797(9) 168(5) .
O22 H22 Br4 0.85 2.54 3.330(2) 156 4_565
O23 H23 N1S 0.84 1.99 2.771(5) 154 1_554
O24 H24A O25 0.855(10) 2.605(19) 3.227(4) 131(2) .
O25 H25 O22 0.84 2.26 3.058(3) 157 4_666
O26 H26 Br4 0.85 2.32 3.155(3) 168 .
C9 H9A Br2 0.99 2.89 3.877(3) 174 3_666
C18 H18A Br3 0.99 2.83 3.812(3) 172 3_666
C26 H26A Br1 0.99 2.92 3.902(3) 169 3_666
C36 H36A O15 0.99 2.46 3.184(4) 129 .
C36 H36B O26 0.99 2.58 3.331(4) 133 4_565
C57 H57C Br3 0.98 2.85 3.690(6) 144 .
C3S H3S3 O24 0.98 2.49 3.468(6) 178 4_566
C12S H12A N7S 0.98 2.35 3.318(13) 170 1_554
C17S H17E N7S 0.98 2.50 3.465(18) 170 .
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
O4 Mn2 O1 C9 -164.4(2)
O5 Mn2 O1 C9 23.9(2)
Br3 Mn2 O1 C9 -76.3(2)
Br1 Mn2 O1 C9 109.8(2)
Mn4 Mn2 O1 C9 -134.4(2)
Mn3 Mn2 O1 C9 165.8(2)
O4 Mn2 O1 Mn1 -0.05(11)
O5 Mn2 O1 Mn1 -171.68(11)
Br3 Mn2 O1 Mn1 88.09(9)
Br1 Mn2 O1 Mn1 -85.82(9)
Mn4 Mn2 O1 Mn1 30.00(10)
Mn3 Mn2 O1 Mn1 -29.78(9)
O4 Mn3 O2 C18 -160.6(2)
O7 Mn3 O2 C18 24.9(2)
Br2 Mn3 O2 C18 113.1(2)
Br1 Mn3 O2 C18 -72.2(2)
Mn4 Mn3 O2 C18 168.8(2)
Mn2 Mn3 O2 C18 -130.8(2)
O4 Mn3 O2 Mn1 0.94(11)
O7 Mn3 O2 Mn1 -173.57(11)
Br2 Mn3 O2 Mn1 -85.38(9)
Br1 Mn3 O2 Mn1 89.34(9)
Mn4 Mn3 O2 Mn1 -29.68(10)
Mn2 Mn3 O2 Mn1 30.75(10)
O4 Mn4 O3 C26 -166.0(2)
O9 Mn4 O3 C26 21.4(2)
Br2 Mn4 O3 C26 -77.7(2)
Br3 Mn4 O3 C26 110.1(2)
Mn3 Mn4 O3 C26 -135.2(2)
Mn2 Mn4 O3 C26 164.3(2)
O4 Mn4 O3 Mn1 1.42(11)
O9 Mn4 O3 Mn1 -171.20(11)
Br2 Mn4 O3 Mn1 89.67(9)
Br3 Mn4 O3 Mn1 -82.45(9)
Mn3 Mn4 O3 Mn1 32.25(9)
Mn2 Mn4 O3 Mn1 -28.30(10)
O2 Mn3 O4 Mn2 106.36(13)
O8 Mn3 O4 Mn2 -69.50(13)
Br2 Mn3 O4 Mn2 -153.74(11)
Br1 Mn3 O4 Mn2 9.46(11)
Mn4 Mn3 O4 Mn2 -145.2(2)
O2 Mn3 O4 Mn4 -108.40(13)
O8 Mn3 O4 Mn4 75.74(13)
Br2 Mn3 O4 Mn4 -8.50(10)
Br1 Mn3 O4 Mn4 154.70(11)
Mn2 Mn3 O4 Mn4 145.2(2)
O1 Mn2 O4 Mn3 -106.83(13)
O6 Mn2 O4 Mn3 73.82(13)
Br3 Mn2 O4 Mn3 155.03(11)
Br1 Mn2 O4 Mn3 -9.20(11)
Mn4 Mn2 O4 Mn3 144.8(2)
O1 Mn2 O4 Mn4 108.35(13)
O6 Mn2 O4 Mn4 -71.00(13)
Br3 Mn2 O4 Mn4 10.20(11)
Br1 Mn2 O4 Mn4 -154.02(11)
Mn3 Mn2 O4 Mn4 -144.8(2)
O3 Mn4 O4 Mn3 105.48(13)
O10 Mn4 O4 Mn3 -71.47(13)
Br2 Mn4 O4 Mn3 8.68(11)
Br3 Mn4 O4 Mn3 -155.35(11)
Mn2 Mn4 O4 Mn3 -145.6(2)
O3 Mn4 O4 Mn2 -108.95(13)
O10 Mn4 O4 Mn2 74.10(13)
Br2 Mn4 O4 Mn2 154.26(11)
Br3 Mn4 O4 Mn2 -9.78(10)
Mn3 Mn4 O4 Mn2 145.6(2)
O2 Mn3 O7 C10 20.1(2)
O8 Mn3 O7 C10 -164.0(2)
Br2 Mn3 O7 C10 -79.4(2)
Br1 Mn3 O7 C10 117.6(2)
Mn4 Mn3 O7 C10 -87.6(2)
Mn2 Mn3 O7 C10 133.0(2)
O2 Mn3 O7 Mn10 -168.96(10)
O8 Mn3 O7 Mn10 6.95(9)
Br2 Mn3 O7 Mn10 91.64(7)
Br1 Mn3 O7 Mn10 -71.42(8)
Mn4 Mn3 O7 Mn10 83.39(12)
Mn2 Mn3 O7 Mn10 -56.02(19)
O10 Mn5 O13 C35 165.7(2)
O12 Mn5 O13 C35 -18.5(2)
O11 Mn5 O13 C35 -114.7(2)
Br3 Mn5 O13 C35 79.1(2)
Mn7 Mn5 O13 C35 -159.9(2)
Mn6 Mn5 O13 C35 -120.3(2)
Mn8 Mn5 O13 C35 167.3(3)
O10 Mn5 O13 Mn8 -1.60(10)
O12 Mn5 O13 Mn8 174.20(10)
O11 Mn5 O13 Mn8 78.03(11)
Br3 Mn5 O13 Mn8 -88.22(8)
Mn7 Mn5 O13 Mn8 32.85(9)
Mn6 Mn5 O13 Mn8 72.47(16)
O6 Mn6 O15 C44 167.4(2)
O14 Mn6 O15 C44 -16.7(2)
O11 Mn6 O15 C44 -112.6(2)
Br1 Mn6 O15 C44 80.5(2)
Mn7 Mn6 O15 C44 -118.2(2)
Mn5 Mn6 O15 C44 -157.8(2)
Mn9 Mn6 O15 C44 169.0(3)
O6 Mn6 O15 Mn9 -1.52(10)
O14 Mn6 O15 Mn9 174.39(10)
O11 Mn6 O15 Mn9 78.47(11)
Br1 Mn6 O15 Mn9 -88.46(8)
Mn7 Mn6 O15 Mn9 72.79(17)
Mn5 Mn6 O15 Mn9 33.20(9)
O16 Mn7 O17 C54 -20.1(2)
O8 Mn7 O17 C54 164.4(2)
O11 Mn7 O17 C54 -115.1(2)
Br2 Mn7 O17 C54 78.7(2)
Mn6 Mn7 O17 C54 -160.2(2)
Mn5 Mn7 O17 C54 -121.2(2)
Mn10 Mn7 O17 C54 165.0(3)
O16 Mn7 O17 Mn10 174.83(11)
O8 Mn7 O17 Mn10 -0.59(10)
O11 Mn7 O17 Mn10 79.82(11)
Br2 Mn7 O17 Mn10 -86.31(9)
Mn6 Mn7 O17 Mn10 34.82(9)
Mn5 Mn7 O17 Mn10 73.72(16)
Mn2 O5 C1 C2 -40.3(4)
Mn9 O5 C1 C2 160.4(2)
Mn2 O5 C1 C7 138.4(3)
Mn9 O5 C1 C7 -20.9(5)
O5 C1 C2 C3 -177.9(3)
C7 C1 C2 C3 3.4(5)
O5 C1 C2 C9 3.2(5)
C7 C1 C2 C9 -175.5(3)
C1 C2 C3 C4 0.7(5)
C9 C2 C3 C4 179.5(3)
C2 C3 C4 C6 -3.3(6)
C2 C3 C4 C5 175.3(4)
C3 C4 C6 C7 2.0(6)
C5 C4 C6 C7 -176.7(4)
C4 C6 C7 C1 1.9(6)
C4 C6 C7 C8 -173.5(4)
O5 C1 C7 C6 176.7(3)
C2 C1 C7 C6 -4.6(5)
O5 C1 C7 C8 -7.8(5)
C2 C1 C7 C8 170.9(3)
Mn9 O23 C8 C7 -76.2(3)
C6 C7 C8 O23 -127.2(4)
C1 C7 C8 O23 57.4(4)
Mn2 O1 C9 C2 -59.6(3)
Mn1 O1 C9 C2 139.4(2)
C3 C2 C9 O1 -129.7(3)
C1 C2 C9 O1 49.2(4)
Mn3 O7 C10 C11 -33.7(4)
Mn10 O7 C10 C11 158.9(2)
Mn3 O7 C10 C16 146.4(3)
Mn10 O7 C10 C16 -21.1(4)
O7 C10 C11 C12 -178.6(3)
C16 C10 C11 C12 1.4(5)
O7 C10 C11 C18 -0.3(5)
C16 C10 C11 C18 179.6(3)
C10 C11 C12 C13 2.8(5)
C18 C11 C12 C13 -175.4(3)
C11 C12 C13 C15 -3.5(6)
C11 C12 C13 C14 178.6(4)
C12 C13 C15 C16 0.1(6)
C14 C13 C15 C16 178.1(4)
C13 C15 C16 C10 3.9(6)
C13 C15 C16 C17 -170.7(4)
O7 C10 C16 C15 175.3(3)
C11 C10 C16 C15 -4.6(5)
O7 C10 C16 C17 -10.0(5)
C11 C10 C16 C17 170.1(3)
Mn10 O26 C17 C16 -72.7(3)
C15 C16 C17 O26 -128.0(4)
C10 C16 C17 O26 57.5(4)
Mn3 O2 C18 C11 -57.9(3)
Mn1 O2 C18 C11 143.8(2)
C12 C11 C18 O2 -133.6(3)
C10 C11 C18 O2 48.2(4)
Mn4 O9 C19 C25 -42.9(4)
Mn8 O9 C19 C25 163.8(2)
Mn4 O9 C19 C20 135.0(3)
Mn8 O9 C19 C20 -18.4(5)
O9 C19 C20 C21 -179.6(3)
C25 C19 C20 C21 -1.7(5)
O9 C19 C20 C27 -5.8(5)
C25 C19 C20 C27 172.1(3)
C19 C20 C21 C22 0.0(6)
C27 C20 C21 C22 -173.8(3)
C20 C21 C22 C24 1.1(6)
C20 C21 C22 C23 -179.3(4)
C21 C22 C24 C25 -0.5(5)
C23 C22 C24 C25 179.8(3)
C22 C24 C25 C19 -1.1(5)
C22 C24 C25 C26 177.5(3)
O9 C19 C25 C24 -179.9(3)
C20 C19 C25 C24 2.2(5)
O9 C19 C25 C26 1.4(5)
C20 C19 C25 C26 -176.4(3)
Mn4 O3 C26 C25 -60.3(3)
Mn1 O3 C26 C25 135.2(2)
C24 C25 C26 O3 -125.4(3)
C19 C25 C26 O3 53.3(4)
Mn8 O18 C27 C20 -78.3(3)
C21 C20 C27 O18 -131.7(3)
C19 C20 C27 O18 54.7(4)
Mn5 O12 C28 C29 -131.1(3)
Mn9 O12 C28 C29 17.8(5)
Mn5 O12 C28 C34 46.3(4)
Mn9 O12 C28 C34 -164.8(2)
O12 C28 C29 C30 177.0(3)
C34 C28 C29 C30 -0.3(5)
O12 C28 C29 C36 4.1(5)
C34 C28 C29 C36 -173.3(3)
C28 C29 C30 C31 0.9(5)
C36 C29 C30 C31 173.9(3)
C29 C30 C31 C33 -1.4(5)
C29 C30 C31 C32 177.6(4)
C30 C31 C33 C34 1.5(5)
C32 C31 C33 C34 -177.6(4)
C31 C33 C34 C28 -1.0(5)
C31 C33 C34 C35 -176.6(3)
O12 C28 C34 C33 -177.0(3)
C29 C28 C34 C33 0.4(5)
O12 C28 C34 C35 -1.2(5)
C29 C28 C34 C35 176.1(3)
Mn5 O13 C35 C34 59.7(3)
Mn8 O13 C35 C34 -138.8(3)
C33 C34 C35 O13 120.6(3)
C28 C34 C35 O13 -55.1(4)
Mn9 O22 C36 C29 81.1(3)
C30 C29 C36 O22 129.6(3)
C28 C29 C36 O22 -57.5(4)
Mn6 O14 C37 C38 -135.9(3)
Mn10 O14 C37 C38 14.1(5)
Mn6 O14 C37 C43 42.6(4)
Mn10 O14 C37 C43 -167.3(2)
O14 C37 C38 C39 177.9(3)
C43 C37 C38 C39 -0.6(5)
O14 C37 C38 C45 2.5(5)
C43 C37 C38 C45 -176.1(3)
C37 C38 C39 C40 -1.7(5)
C45 C38 C39 C40 173.9(3)
C38 C39 C40 C42 2.1(6)
C38 C39 C40 C41 -175.8(4)
C39 C40 C42 C43 -0.2(6)
C41 C40 C42 C43 177.7(4)
C40 C42 C43 C37 -2.0(5)
C40 C42 C43 C44 179.1(3)
O14 C37 C43 C42 -176.1(3)
C38 C37 C43 C42 2.4(5)
O14 C37 C43 C44 2.8(5)
C38 C37 C43 C44 -178.6(3)
Mn6 O15 C44 C43 57.8(3)
Mn9 O15 C44 C43 -138.1(3)
C42 C43 C44 O15 122.7(3)
C37 C43 C44 O15 -56.2(4)
Mn10 O25 C45 C38 75.9(3)
C39 C38 C45 O25 136.9(3)
C37 C38 C45 O25 -47.7(4)
Mn7 O16 C46 C52 -134.8(3)
Mn8 O16 C46 C52 18.0(5)
Mn7 O16 C46 C47 43.4(4)
Mn8 O16 C46 C47 -163.8(2)
O16 C46 C47 C48 -177.8(3)
C52 C46 C47 C48 0.4(5)
O16 C46 C47 C54 -0.8(5)
C52 C46 C47 C54 177.3(3)
C46 C47 C48 C49 -0.8(5)
C54 C47 C48 C49 -177.6(3)
C47 C48 C49 C51 0.5(6)
C47 C48 C49 C50 177.7(4)
C48 C49 C51 C52 0.3(6)
C50 C49 C51 C52 -177.1(4)
O16 C46 C52 C51 178.5(3)
C47 C46 C52 C51 0.3(5)
O16 C46 C52 C53 4.1(5)
C47 C46 C52 C53 -174.1(3)
C49 C51 C52 C46 -0.6(6)
C49 C51 C52 C53 173.8(3)
Mn8 O19 C53 C52 82.0(3)
C46 C52 C53 O19 -53.7(4)
C51 C52 C53 O19 132.0(3)
Mn7 O17 C54 C47 59.3(3)
Mn10 O17 C54 C47 -141.9(2)
C48 C47 C54 O17 123.7(3)
C46 C47 C54 O17 -53.1(4)
