#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315480.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_4315480
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
'(C76 H65 Br Mn6 N21 O11) (C76 H66 Br Mn6 N21 O11), Br'
_chemical_formula_sum            'C152 H131 Br3 Mn12 N42 O22'
_chemical_formula_weight         3797.00
_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                 94.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.364(2)
_cell_length_b                   31.637(4)
_cell_length_c                   22.786(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.23
_cell_volume                     8879(2)
_computing_cell_refinement       'Bruker SAINT v7.36a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.36a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69075
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_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    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3834
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         16300
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0596
_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)+(0.0964P)²+13.4355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                12114
_reflns_number_total             16300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100089y_si_001.cif
_cod_data_source_block           hs92
_cod_database_code               4315480
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
Br1 Br -0.23927(5) 0.17324(2) 0.54740(3) 0.05982(19) Uani 1 1 d . . .
Br2 Br 0.4932(2) 0.02298(11) 0.48489(13) 0.1615(16) Uani 0.50 1 d PU . .
Mn1 Mn -0.02765(5) 0.17538(2) 0.57387(3) 0.03293(18) Uani 1 1 d . . .
Mn2 Mn -0.02813(5) 0.20266(2) 0.70742(3) 0.02961(17) Uani 1 1 d . . .
Mn3 Mn 0.15226(6) 0.27536(2) 0.71828(3) 0.03334(18) Uani 1 1 d . . .
Mn4 Mn 0.23052(5) 0.17947(2) 0.69399(3) 0.03210(18) Uani 1 1 d . . .
Mn5 Mn 0.16413(6) 0.12522(3) 0.80402(3) 0.03458(18) Uani 1 1 d . . .
Mn6 Mn 0.03966(6) 0.10035(2) 0.67325(3) 0.03368(18) Uani 1 1 d . . .
O1 O -0.0668(3) 0.25063(12) 0.63942(14) 0.0460(9) Uani 1 1 d . . .
O2 O 0.0231(3) 0.28630(11) 0.75733(14) 0.0378(8) Uani 1 1 d . . .
O3 O 0.2748(3) 0.26927(11) 0.67217(14) 0.0395(8) Uani 1 1 d . . .
O4 O 0.3249(3) 0.19158(11) 0.78345(14) 0.0383(8) Uani 1 1 d . . .
O5 O 0.0725(3) 0.07690(12) 0.80586(13) 0.0419(8) Uani 1 1 d . . .
O6 O -0.0103(3) 0.12064(12) 0.54134(13) 0.0407(8) Uani 1 1 d . . .
O7 O -0.0306(2) 0.15936(10) 0.65360(13) 0.0324(7) Uani 1 1 d . . .
O8 O 0.1218(2) 0.21791(11) 0.71264(13) 0.0332(7) Uani 1 1 d . . .
O9 O 0.1730(2) 0.13036(10) 0.72349(13) 0.0329(7) Uani 1 1 d . . .
O10 O 0.2580(3) 0.27287(12) 0.79919(15) 0.0430(8) Uani 1 1 d D . .
H10B H 0.280(5) 0.2471(10) 0.812(3) 0.065 Uiso 1 1 d D . .
O11 O 0.3087(4) 0.07994(15) 0.82106(19) 0.0623(11) Uani 1 1 d . . .
N1 N 0.0005(3) 0.20112(15) 0.49306(18) 0.0406(10) Uani 1 1 d . . .
N2 N -0.0411(3) 0.23780(14) 0.58838(17) 0.0410(10) Uani 1 1 d . . .
N3 N -0.1866(3) 0.19582(13) 0.72569(16) 0.0332(9) Uani 1 1 d . . .
N4 N -0.0534(3) 0.25609(13) 0.75281(15) 0.0320(8) Uani 1 1 d . . .
N5 N 0.3651(3) 0.15175(14) 0.66408(18) 0.0396(10) Uani 1 1 d . . .
N6 N 0.3131(3) 0.22942(13) 0.66617(16) 0.0346(9) Uani 1 1 d . . .
N7 N 0.1629(3) 0.12883(14) 0.89440(16) 0.0394(10) Uani 1 1 d . . .
N8 N 0.2745(3) 0.17152(13) 0.82488(17) 0.0364(9) Uani 1 1 d . . .
N9 N -0.1243(3) 0.06349(14) 0.65952(19) 0.0433(10) Uani 1 1 d . . .
N10 N 0.0012(3) 0.07179(14) 0.75729(17) 0.0393(10) Uani 1 1 d . . .
N11 N 0.1503(3) 0.04406(14) 0.65442(18) 0.0420(10) Uani 1 1 d . . .
N12 N 0.0495(3) 0.09404(14) 0.57828(17) 0.0392(9) Uani 1 1 d . . .
N13 N 0.1601(3) 0.17679(14) 0.59749(17) 0.0379(10) Uani 1 1 d . . .
N14 N 0.2163(3) 0.18015(18) 0.55844(19) 0.0522(13) Uani 1 1 d . . .
N15 N 0.2717(5) 0.1834(3) 0.5202(2) 0.086(2) Uani 1 1 d U . .
N16 N 0.0131(3) 0.16706(13) 0.79504(16) 0.0352(9) Uani 1 1 d . . .
N17 N -0.0588(3) 0.16159(14) 0.82692(16) 0.0373(9) Uani 1 1 d . . .
N18 N -0.1278(4) 0.15686(18) 0.85747(19) 0.0541(13) Uani 1 1 d . . .
N19 N 0.1668(4) 0.33529(15) 0.7018(2) 0.0504(11) Uani 1 1 d . . .
N20 N 0.1098(5) 0.36222(18) 0.7175(2) 0.0591(13) Uani 1 1 d . . .
N21 N 0.0544(6) 0.3903(2) 0.7305(3) 0.0833(19) Uani 1 1 d . . .
C1 C 0.0357(4) 0.1796(2) 0.4479(2) 0.0452(13) Uani 1 1 d . . .
H1A H 0.0393 0.1496 0.4500 0.054 Uiso 1 1 calc R . .
C2 C 0.0671(4) 0.1998(2) 0.3982(2) 0.0477(14) Uani 1 1 d . . .
H2A H 0.0913 0.1840 0.3664 0.057 Uiso 1 1 calc R . .
C3 C 0.0625(4) 0.2430(2) 0.3958(2) 0.0490(14) Uani 1 1 d . . .
H3A H 0.0852 0.2574 0.3624 0.059 Uiso 1 1 calc R . .
C5 C 0.0249(4) 0.2660(2) 0.4419(2) 0.0452(13) Uani 1 1 d . . .
H5A H 0.0207 0.2960 0.4403 0.054 Uiso 1 1 calc R . .
C6 C -0.0065(4) 0.24381(19) 0.4908(2) 0.0409(12) Uani 1 1 d . . .
C7 C -0.0427(4) 0.26430(19) 0.5436(2) 0.0424(12) Uani 1 1 d . . .
C8 C -0.0799(4) 0.3083(2) 0.5446(2) 0.0465(13) Uani 1 1 d . . .
C9 C -0.1437(4) 0.3247(2) 0.4955(2) 0.0476(13) Uani 1 1 d . . .
H9A H -0.1601 0.3072 0.4620 0.057 Uiso 1 1 calc R . .
C10 C -0.1825(5) 0.3649(2) 0.4951(2) 0.0546(15) Uani 1 1 d . . .
H10A H -0.2248 0.3753 0.4613 0.065 Uiso 1 1 calc R . .
C11 C -0.1608(5) 0.3909(2) 0.5434(3) 0.0612(17) Uani 1 1 d . . .
H11A H -0.1881 0.4189 0.5435 0.073 Uiso 1 1 calc R . .
C12 C -0.0971(5) 0.3747(2) 0.5929(2) 0.0567(16) Uani 1 1 d . . .
H12A H -0.0808 0.3922 0.6263 0.068 Uiso 1 1 calc R . .
C13 C -0.0592(5) 0.3349(2) 0.5931(2) 0.0519(14) Uani 1 1 d . . .
H13A H -0.0175 0.3246 0.6271 0.062 Uiso 1 1 calc R . .
C14 C -0.2480(4) 0.16206(18) 0.7129(2) 0.0398(12) Uani 1 1 d . . .
H14A H -0.2208 0.1403 0.6895 0.048 Uiso 1 1 calc R . .
C15 C -0.3507(4) 0.1576(2) 0.7326(2) 0.0490(14) Uani 1 1 d . . .
H15A H -0.3917 0.1325 0.7247 0.059 Uiso 1 1 calc R . .
C16 C -0.3916(4) 0.1901(2) 0.7638(3) 0.0524(15) Uani 1 1 d . . .
H16A H -0.4631 0.1884 0.7760 0.063 Uiso 1 1 calc R . .
C17 C -0.3281(4) 0.22546(19) 0.7773(2) 0.0437(12) Uani 1 1 d . . .
H17A H -0.3554 0.2481 0.7990 0.052 Uiso 1 1 calc R . .
C18 C -0.2243(4) 0.22743(17) 0.75898(19) 0.0353(11) Uani 1 1 d . . .
C19 C -0.1479(4) 0.26296(16) 0.77132(19) 0.0337(10) Uani 1 1 d . . .
C20 C -0.1779(4) 0.30242(18) 0.8004(2) 0.0445(12) Uani 1 1 d . . .
C21 C -0.2088(4) 0.3018(2) 0.8575(2) 0.0516(14) Uani 1 1 d . . .
H21A H -0.2139 0.2756 0.8776 0.062 Uiso 1 1 calc R . .
C22 C -0.2321(6) 0.3390(3) 0.8846(3) 0.071(2) Uani 1 1 d . . .
H22A H -0.2544 0.3383 0.9235 0.085 Uiso 1 1 calc R . .
C23 C -0.2239(8) 0.3760(3) 0.8575(4) 0.103(3) Uani 1 1 d U . .
H23A H -0.2388 0.4015 0.8773 0.124 Uiso 1 1 calc R . .
C24 C -0.1933(8) 0.3774(2) 0.7997(4) 0.100(2) Uani 1 1 d U . .
H24A H -0.1880 0.4039 0.7804 0.120 Uiso 1 1 calc R . .
C25 C -0.1708(7) 0.3406(2) 0.7710(4) 0.083(2) Uani 1 1 d U . .
H25A H -0.1508 0.3413 0.7316 0.099 Uiso 1 1 calc R . .
C26 C 0.3784(4) 0.10987(19) 0.6600(3) 0.0543(15) Uani 1 1 d . . .
H26A H 0.3341 0.0916 0.6807 0.065 Uiso 1 1 calc R . .
C27 C 0.4551(5) 0.0926(2) 0.6262(4) 0.076(2) Uani 1 1 d . . .
H27A H 0.4638 0.0629 0.6237 0.091 Uiso 1 1 calc R . .
C28 C 0.5184(5) 0.1194(2) 0.5962(4) 0.073(2) Uani 1 1 d . . .
H28A H 0.5711 0.1082 0.5726 0.088 Uiso 1 1 calc R . .
C29 C 0.5058(4) 0.1625(2) 0.6004(3) 0.0521(15) Uani 1 1 d . . .
H29A H 0.5490 0.1811 0.5795 0.062 Uiso 1 1 calc R . .
C30 C 0.4286(4) 0.17849(18) 0.6359(2) 0.0406(12) Uani 1 1 d . . .
C31 C 0.4041(4) 0.22403(17) 0.64240(19) 0.0358(11) Uani 1 1 d . . .
C32 C 0.4755(4) 0.25781(18) 0.6239(2) 0.0395(12) Uani 1 1 d . . .
C33 C 0.5879(4) 0.2531(2) 0.6307(2) 0.0475(13) Uani 1 1 d . . .
H33A H 0.6180 0.2273 0.6459 0.057 Uiso 1 1 calc R . .
C34 C 0.6569(5) 0.2853(2) 0.6158(3) 0.0580(16) Uani 1 1 d . . .
H34A H 0.7334 0.2817 0.6214 0.070 Uiso 1 1 calc R . .
C35 C 0.6142(5) 0.3218(2) 0.5933(3) 0.0633(17) Uani 1 1 d . . .
H35A H 0.6611 0.3439 0.5830 0.076 Uiso 1 1 calc R . .
C36 C 0.5029(5) 0.3273(2) 0.5850(3) 0.0652(18) Uani 1 1 d . . .
H36A H 0.4739 0.3529 0.5686 0.078 Uiso 1 1 calc R . .
C37 C 0.4337(4) 0.2956(2) 0.6005(2) 0.0517(15) Uani 1 1 d . . .
H37A H 0.3573 0.2996 0.5951 0.062 Uiso 1 1 calc R . .
C38 C 0.0972(4) 0.10728(19) 0.9279(2) 0.0449(12) Uani 1 1 d . . .
H38A H 0.0448 0.0886 0.9093 0.054 Uiso 1 1 calc R . .
C39 C 0.1036(5) 0.1115(2) 0.9886(2) 0.0517(14) Uani 1 1 d . . .
H39A H 0.0565 0.0959 1.0113 0.062 Uiso 1 1 calc R . .
C40 C 0.1791(5) 0.1385(2) 1.0152(2) 0.0581(16) Uani 1 1 d . . .
H40A H 0.1844 0.1420 1.0567 0.070 Uiso 1 1 calc R . .
C41 C 0.2476(5) 0.1607(2) 0.9817(2) 0.0507(14) Uani 1 1 d . . .
H41A H 0.3011 0.1791 1.0000 0.061 Uiso 1 1 calc R . .
C42 C 0.2372(4) 0.15577(18) 0.9205(2) 0.0411(12) Uani 1 1 d . . .
C43 C 0.3023(4) 0.17867(17) 0.8809(2) 0.0397(12) Uani 1 1 d . . .
C44 C 0.3961(4) 0.20504(19) 0.9035(2) 0.0451(13) Uani 1 1 d . . .
C45 C 0.4992(4) 0.1899(2) 0.8972(3) 0.0569(15) Uani 1 1 d . . .
H45A H 0.5091 0.1644 0.8763 0.068 Uiso 1 1 calc R . .
C46 C 0.5892(5) 0.2127(3) 0.9221(3) 0.071(2) Uani 1 1 d . . .
H46A H 0.6604 0.2027 0.9174 0.086 Uiso 1 1 calc R . .
C47 C 0.5762(6) 0.2487(3) 0.9525(3) 0.072(2) Uani 1 1 d . . .
H47A H 0.6379 0.2637 0.9692 0.086 Uiso 1 1 calc R . .
C48 C 0.4737(6) 0.2635(3) 0.9596(3) 0.073(2) Uani 1 1 d . . .
H48A H 0.4646 0.2889 0.9810 0.088 Uiso 1 1 calc R . .
C49 C 0.3825(5) 0.2413(2) 0.9352(3) 0.0597(16) Uani 1 1 d . . .
H49A H 0.3115 0.2513 0.9406 0.072 Uiso 1 1 calc R . .
C50 C -0.1865(4) 0.05999(19) 0.6089(2) 0.0492(13) Uani 1 1 d . . .
H50A H -0.1647 0.0742 0.5751 0.059 Uiso 1 1 calc R . .
C51 C -0.2811(5) 0.0367(2) 0.6036(3) 0.0614(17) Uani 1 1 d . . .
H51A H -0.3223 0.0341 0.5666 0.074 Uiso 1 1 calc R . .
C52 C -0.3138(5) 0.0175(2) 0.6521(3) 0.0660(18) Uani 1 1 d . . .
H52A H -0.3792 0.0015 0.6496 0.079 Uiso 1 1 calc R . .
C53 C -0.2515(5) 0.0211(2) 0.7060(3) 0.0549(15) Uani 1 1 d . . .
H53A H -0.2743 0.0082 0.7404 0.066 Uiso 1 1 calc R . .
C54 C -0.1565(4) 0.04374(17) 0.7080(2) 0.0425(12) Uani 1 1 d . . .
C55 C -0.0836(4) 0.04898(15) 0.7628(2) 0.0387(11) Uani 1 1 d . B .
C56 C -0.1092(5) 0.02886(18) 0.8183(2) 0.0480(13) Uani 1 1 d . . .
C59 C -0.1554(7) -0.0101(3) 0.9221(4) 0.0874(18) Uani 1 1 d U . .
H59 H -0.1608 -0.0222 0.9599 0.105 Uiso 1 1 calc R A 1
C57A C -0.201(2) 0.0446(10) 0.8499(13) 0.074(3) Uani 0.363(8) 1 d PU B 2
H57A H -0.2476 0.0655 0.8315 0.089 Uiso 0.363(8) 1 calc PR B 2
C58A C -0.221(2) 0.0304(10) 0.9037(13) 0.077(3) Uani 0.363(8) 1 d PU B 2
H58A H -0.2697 0.0438 0.9279 0.093 Uiso 0.363(8) 1 calc PR B 2
C60A C -0.052(2) -0.0100(6) 0.9134(9) 0.080(3) Uani 0.363(8) 1 d PU B 2
H60A H 0.0043 -0.0188 0.9420 0.096 Uiso 0.363(8) 1 calc PR B 2
C61A C -0.0328(18) 0.0046(6) 0.8564(9) 0.068(3) Uani 0.363(8) 1 d PU B 2
H61A H 0.0351 -0.0020 0.8421 0.082 Uiso 0.363(8) 1 calc PR B 2
C57B C -0.1541(12) 0.0489(5) 0.8597(7) 0.071(3) Uani 0.637(8) 1 d PU B 1
H57B H -0.1721 0.0779 0.8548 0.086 Uiso 0.637(8) 1 calc PR B 1
C58B C -0.1769(12) 0.0275(6) 0.9129(7) 0.078(3) Uani 0.637(8) 1 d PU B 1
H58B H -0.2100 0.0430 0.9422 0.093 Uiso 0.637(8) 1 calc PR B 1
C60B C -0.1205(10) -0.0361(4) 0.8721(5) 0.075(2) Uani 0.637(8) 1 d PU B 1
H60B H -0.1160 -0.0660 0.8751 0.089 Uiso 0.637(8) 1 calc PR B 1
C61B C -0.0950(9) -0.0155(3) 0.8213(5) 0.061(2) Uani 0.637(8) 1 d PU B 1
H61B H -0.0687 -0.0307 0.7895 0.073 Uiso 0.637(8) 1 calc PR B 1
C62 C 0.2070(5) 0.02075(18) 0.6954(3) 0.0508(14) Uani 1 1 d . . .
H62A H 0.1930 0.0242 0.7354 0.061 Uiso 1 1 calc R . .
C63 C 0.2844(5) -0.0079(2) 0.6821(3) 0.0624(16) Uani 1 1 d . . .
H63A H 0.3237 -0.0236 0.7124 0.075 Uiso 1 1 calc R . .
C64 C 0.3042(6) -0.0135(2) 0.6245(3) 0.0644(17) Uani 1 1 d . . .
H64A H 0.3570 -0.0334 0.6145 0.077 Uiso 1 1 calc R . .
C65 C 0.2473(5) 0.00984(19) 0.5811(3) 0.0549(15) Uani 1 1 d . . .
H65A H 0.2608 0.0063 0.5409 0.066 Uiso 1 1 calc R . .
C66 C 0.1702(4) 0.03846(17) 0.5967(2) 0.0422(12) Uani 1 1 d . . .
C67 C 0.1068(4) 0.06584(17) 0.5541(2) 0.0395(11) Uani 1 1 d . . .
C68 C 0.1105(5) 0.06253(18) 0.4896(2) 0.0472(13) Uani 1 1 d . . .
C69 C 0.2008(6) 0.0755(3) 0.4638(3) 0.081(2) Uani 1 1 d . . .
H69A H 0.2647 0.0839 0.4870 0.097 Uiso 1 1 calc R . .
C70 C 0.1961(9) 0.0761(3) 0.4014(4) 0.110(3) Uani 1 1 d . . .
H70A H 0.2571 0.0861 0.3828 0.131 Uiso 1 1 calc R . .
C71 C 0.1081(9) 0.0631(3) 0.3681(3) 0.089(3) Uani 1 1 d . . .
H71A H 0.1068 0.0638 0.3263 0.107 Uiso 1 1 calc R . .
C72 C 0.0195(8) 0.0486(3) 0.3946(3) 0.084(2) Uani 1 1 d . . .
H72A H -0.0430 0.0390 0.3712 0.101 Uiso 1 1 calc R . .
C73 C 0.0215(7) 0.0482(2) 0.4547(3) 0.0689(19) Uani 1 1 d . . .
H73A H -0.0397 0.0378 0.4727 0.083 Uiso 1 1 calc R . .
C74 C 0.3356(8) 0.3087(4) 0.8177(4) 0.115(3) Uani 1 1 d U . .
H74A H 0.3085 0.3353 0.7990 0.138 Uiso 1 1 calc R . .
H74B H 0.3386 0.3124 0.8610 0.138 Uiso 1 1 calc R . .
C75 C 0.4459(9) 0.2997(4) 0.8003(5) 0.137(4) Uani 1 1 d U . .
H75A H 0.4944 0.3232 0.8125 0.205 Uiso 1 1 calc R . .
H75B H 0.4430 0.2963 0.7574 0.205 Uiso 1 1 calc R . .
H75C H 0.4733 0.2736 0.8194 0.205 Uiso 1 1 calc R . .
C76 C 0.4147(9) 0.0874(3) 0.8105(4) 0.107(3) Uani 1 1 d U . .
H76A H 0.4344 0.1106 0.8386 0.128 Uiso 1 1 calc R . .
H76B H 0.4056 0.1015 0.7715 0.128 Uiso 1 1 calc R . .
C77 C 0.5181(9) 0.0665(4) 0.8077(5) 0.150(4) Uani 1 1 d U . .
H77A H 0.5731 0.0872 0.7987 0.225 Uiso 1 1 calc R . .
H77B H 0.5115 0.0448 0.7768 0.225 Uiso 1 1 calc R . .
H77C H 0.5397 0.0531 0.8457 0.225 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 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'
Mn Mn 0.2237 0.8587
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Br Br -0.8064 2.7887
'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 O6 98.20(14) . . ?
O7 Mn1 N2 95.55(15) . . ?
O6 Mn1 N2 166.17(15) . . ?
O7 Mn1 N1 168.36(16) . . ?
O6 Mn1 N1 88.74(17) . . ?
N2 Mn1 N1 77.45(17) . . ?
O7 Mn1 N13 83.39(13) . . ?
O6 Mn1 N13 87.92(15) . . ?
N2 Mn1 N13 92.16(16) . . ?
N1 Mn1 N13 87.55(15) . . ?
O7 Mn1 Br1 96.43(10) . . ?
O6 Mn1 Br1 91.77(11) . . ?
N2 Mn1 Br1 88.20(12) . . ?
N1 Mn1 Br1 92.67(11) . . ?
N13 Mn1 Br1 179.61(12) . . ?
O7 Mn1 Mn2 31.41(10) . . ?
O6 Mn1 Mn2 129.24(10) . . ?
N2 Mn1 Mn2 64.34(12) . . ?
N1 Mn1 Mn2 139.71(14) . . ?
N13 Mn1 Mn2 81.83(9) . . ?
Br1 Mn1 Mn2 98.20(3) . . ?
O7 Mn2 O8 100.94(13) . . ?
O7 Mn2 N4 166.28(15) . . ?
O8 Mn2 N4 87.07(14) . . ?
O7 Mn2 N3 95.52(15) . . ?
O8 Mn2 N3 162.59(14) . . ?
N4 Mn2 N3 77.97(16) . . ?
O7 Mn2 O1 93.12(14) . . ?
O8 Mn2 O1 91.15(14) . . ?
N4 Mn2 O1 75.44(14) . . ?
N3 Mn2 O1 93.60(15) . . ?
O7 Mn2 N16 101.71(15) . . ?
O8 Mn2 N16 85.94(14) . . ?
N4 Mn2 N16 89.87(15) . . ?
N3 Mn2 N16 85.19(14) . . ?
O1 Mn2 N16 165.16(14) . . ?
O7 Mn2 Mn1 32.41(10) . . ?
O8 Mn2 Mn1 92.65(9) . . ?
N4 Mn2 Mn1 137.22(11) . . ?
N3 Mn2 Mn1 104.36(11) . . ?
O1 Mn2 Mn1 61.79(10) . . ?
N16 Mn2 Mn1 132.82(11) . . ?
O7 Mn2 Mn3 123.98(10) . . ?
O8 Mn2 Mn3 31.42(10) . . ?
N4 Mn2 Mn3 59.75(11) . . ?
N3 Mn2 Mn3 137.11(12) . . ?
O1 Mn2 Mn3 70.41(10) . . ?
N16 Mn2 Mn3 100.58(10) . . ?
Mn1 Mn2 Mn3 102.19(2) . . ?
O8 Mn3 O2 92.11(14) . . ?
O8 Mn3 O3 91.63(14) . . ?
O2 Mn3 O3 173.09(15) . . ?
O8 Mn3 N19 164.14(19) . . ?
O2 Mn3 N19 90.47(17) . . ?
O3 Mn3 N19 84.37(17) . . ?
O8 Mn3 O10 97.29(14) . . ?
O2 Mn3 O10 94.40(14) . . ?
O3 Mn3 O10 90.89(14) . . ?
N19 Mn3 O10 98.11(19) . . ?
O8 Mn3 Mn2 32.40(9) . . ?
O2 Mn3 Mn2 64.17(10) . . ?
O3 Mn3 Mn2 117.50(11) . . ?
N19 Mn3 Mn2 139.61(15) . . ?
O10 Mn3 Mn2 113.89(10) . . ?
O9 Mn4 O8 98.91(14) . . ?
O9 Mn4 N6 172.04(15) . . ?
O8 Mn4 N6 87.45(15) . . ?
O9 Mn4 N5 96.30(16) . . ?
O8 Mn4 N5 164.77(16) . . ?
N6 Mn4 N5 77.44(17) . . ?
O9 Mn4 O4 89.97(13) . . ?
O8 Mn4 O4 90.56(13) . . ?
N6 Mn4 O4 85.16(14) . . ?
N5 Mn4 O4 90.09(14) . . ?
O9 Mn4 N13 100.97(15) . . ?
O8 Mn4 N13 91.21(14) . . ?
N6 Mn4 N13 83.57(15) . . ?
N5 Mn4 N13 85.25(15) . . ?
O4 Mn4 N13 168.51(14) . . ?
O9 Mn4 Mn5 30.35(9) . . ?
O8 Mn4 Mn5 86.18(10) . . ?
N6 Mn4 Mn5 146.95(11) . . ?
N5 Mn4 Mn5 107.55(13) . . ?
O4 Mn4 Mn5 62.53(9) . . ?
N13 Mn4 Mn5 128.92(11) . . ?
O9 Mn5 O5 100.27(14) . . ?
O9 Mn5 N8 94.14(15) . . ?
O5 Mn5 N8 164.30(15) . . ?
O9 Mn5 N7 171.28(17) . . ?
O5 Mn5 N7 88.09(16) . . ?
N8 Mn5 N7 77.86(17) . . ?
O9 Mn5 N16 88.76(14) . . ?
O5 Mn5 N16 89.07(16) . . ?
N8 Mn5 N16 97.52(16) . . ?
N7 Mn5 N16 88.89(15) . . ?
O9 Mn5 O11 96.33(15) . . ?
O5 Mn5 O11 87.22(17) . . ?
N8 Mn5 O11 85.00(17) . . ?
N7 Mn5 O11 86.49(16) . . ?
N16 Mn5 O11 174.17(15) . . ?
O9 Mn5 Mn4 30.42(10) . . ?
O5 Mn5 Mn4 129.81(10) . . ?
N8 Mn5 Mn4 65.41(11) . . ?
N7 Mn5 Mn4 140.88(13) . . ?
N16 Mn5 Mn4 83.24(10) . . ?
O11 Mn5 Mn4 102.59(12) . . ?
O7 Mn6 O9 90.27(12) . . ?
O7 Mn6 N12 85.83(14) . . ?
O9 Mn6 N12 117.55(14) . . ?
O7 Mn6 N10 115.77(14) . . ?
O9 Mn6 N10 86.07(13) . . ?
N12 Mn6 N10 148.88(16) . . ?
O7 Mn6 N11 152.98(14) . . ?
O9 Mn6 N11 90.02(14) . . ?
N12 Mn6 N11 70.19(15) . . ?
N10 Mn6 N11 91.21(16) . . ?
O7 Mn6 N9 94.44(14) . . ?
O9 Mn6 N9 155.52(14) . . ?
N12 Mn6 N9 86.78(15) . . ?
N10 Mn6 N9 70.25(15) . . ?
N11 Mn6 N9 96.40(16) . . ?
N2 O1 Mn2 111.2(3) . . ?
N4 O2 Mn3 116.3(3) . . ?
N6 O3 Mn3 116.5(3) . . ?
N8 O4 Mn4 108.5(3) . . ?
N10 O5 Mn5 114.9(3) . . ?
N12 O6 Mn1 113.3(3) . . ?
Mn2 O7 Mn1 116.18(17) . . ?
Mn2 O7 Mn6 122.71(16) . . ?
Mn1 O7 Mn6 113.78(14) . . ?
Mn3 O8 Mn4 120.13(15) . . ?
Mn3 O8 Mn2 116.17(17) . . ?
Mn4 O8 Mn2 121.96(17) . . ?
Mn5 O9 Mn4 119.23(17) . . ?
Mn5 O9 Mn6 112.38(15) . . ?
Mn4 O9 Mn6 118.51(15) . . ?
C74 O10 Mn3 121.9(4) . . ?
C74 O10 H10B 115(4) . . ?
Mn3 O10 H10B 116(4) . . ?
C76 O11 Mn5 127.1(5) . . ?
C1 N1 C6 120.2(4) . . ?
C1 N1 Mn1 125.1(4) . . ?
C6 N1 Mn1 114.3(3) . . ?
O1 N2 C7 120.4(5) . . ?
O1 N2 Mn1 119.0(3) . . ?
C7 N2 Mn1 119.5(4) . . ?
C14 N3 C18 119.8(4) . . ?
C14 N3 Mn2 125.3(3) . . ?
C18 N3 Mn2 114.5(3) . . ?
C19 N4 O2 120.3(4) . . ?
C19 N4 Mn2 119.4(3) . . ?
O2 N4 Mn2 119.8(3) . . ?
C26 N5 C30 120.4(4) . . ?
C26 N5 Mn4 123.7(3) . . ?
C30 N5 Mn4 114.3(3) . . ?
C31 N6 O3 119.0(4) . . ?
C31 N6 Mn4 120.6(4) . . ?
O3 N6 Mn4 120.4(3) . . ?
C38 N7 C42 119.3(4) . . ?
C38 N7 Mn5 126.5(4) . . ?
C42 N7 Mn5 114.2(3) . . ?
C43 N8 O4 120.4(4) . . ?
C43 N8 Mn5 117.8(4) . . ?
O4 N8 Mn5 121.5(3) . . ?
C50 N9 C54 118.5(5) . . ?
C50 N9 Mn6 125.9(4) . . ?
C54 N9 Mn6 115.6(3) . . ?
C55 N10 O5 117.5(4) . . ?
C55 N10 Mn6 123.5(3) . . ?
O5 N10 Mn6 118.9(3) . . ?
C62 N11 C66 118.1(5) . . ?
C62 N11 Mn6 125.3(4) . . ?
C66 N11 Mn6 115.9(3) . . ?
C67 N12 O6 116.8(4) . . ?
C67 N12 Mn6 124.4(4) . . ?
O6 N12 Mn6 118.8(3) . . ?
N14 N13 Mn4 121.3(3) . . ?
N14 N13 Mn1 117.8(3) . . ?
Mn4 N13 Mn1 120.54(16) . . ?
N15 N14 N13 179.8(8) . . ?
N17 N16 Mn5 120.1(3) . . ?
N17 N16 Mn2 118.1(3) . . ?
Mn5 N16 Mn2 118.51(16) . . ?
N18 N17 N16 179.2(6) . . ?
N20 N19 Mn3 125.2(4) . . ?
N21 N20 N19 176.2(7) . . ?
N1 C1 C2 121.8(6) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C5 120.5(5) . . ?
C2 C3 H3A 119.7 . . ?
C5 C3 H3A 119.7 . . ?
C3 C5 C6 118.2(6) . . ?
C3 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
N1 C6 C5 120.6(5) . . ?
N1 C6 C7 115.6(4) . . ?
C5 C6 C7 123.7(5) . . ?
N2 C7 C8 125.1(5) . . ?
N2 C7 C6 111.6(5) . . ?
C8 C7 C6 123.3(4) . . ?
C13 C8 C9 117.3(6) . . ?
C13 C8 C7 123.3(5) . . ?
C9 C8 C7 119.4(5) . . ?
C10 C9 C8 121.5(6) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 H13A 119.3 . . ?
C8 C13 H13A 119.3 . . ?
N3 C14 C15 122.1(5) . . ?
N3 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
N3 C18 C17 120.4(5) . . ?
N3 C18 C19 114.8(4) . . ?
C17 C18 C19 124.7(5) . . ?
N4 C19 C20 123.9(5) . . ?
N4 C19 C18 113.0(4) . . ?
C20 C19 C18 123.1(4) . . ?
C21 C20 C25 120.0(5) . . ?
C21 C20 C19 120.6(5) . . ?
C25 C20 C19 119.4(5) . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C20 118.9(7) . . ?
C24 C25 H25A 120.6 . . ?
C20 C25 H25A 120.6 . . ?
N5 C26 C27 121.5(6) . . ?
N5 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C28 C27 C26 118.7(7) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 119.1(6) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N5 C30 C29 120.0(5) . . ?
N5 C30 C31 115.4(4) . . ?
C29 C30 C31 124.5(5) . . ?
N6 C31 C32 125.9(5) . . ?
N6 C31 C30 111.1(4) . . ?
C32 C31 C30 123.0(4) . . ?
C37 C32 C33 118.1(5) . . ?
C37 C32 C31 121.4(4) . . ?
C33 C32 C31 120.5(5) . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 120.7(6) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C37 C32 120.2(5) . . ?
C36 C37 H37A 119.9 . . ?
C32 C37 H37A 119.9 . . ?
N7 C38 C39 122.2(5) . . ?
N7 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 119.1(5) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
N7 C42 C41 120.6(5) . . ?
N7 C42 C43 115.6(4) . . ?
C41 C42 C43 123.8(5) . . ?
N8 C43 C42 113.9(5) . . ?
N8 C43 C44 124.5(5) . . ?
C42 C43 C44 121.5(4) . . ?
C49 C44 C45 120.1(5) . . ?
C49 C44 C43 121.6(5) . . ?
C45 C44 C43 118.0(5) . . ?
C44 C45 C46 119.1(7) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C47 C46 C45 121.0(7) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C49 120.1(7) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C44 C49 C48 119.7(6) . . ?
C44 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
N9 C50 C51 122.8(6) . . ?
N9 C50 H50A 118.6 . . ?
C51 C50 H50A 118.6 . . ?
C52 C51 C50 118.6(6) . . ?
C52 C51 H51A 120.7 . . ?
C50 C51 H51A 120.7 . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 118.6(6) . . ?
C54 C53 H53A 120.7 . . ?
C52 C53 H53A 120.7 . . ?
N9 C54 C53 121.5(5) . . ?
N9 C54 C55 115.6(4) . . ?
C53 C54 C55 122.9(5) . . ?
N10 C55 C56 124.2(5) . . ?
N10 C55 C54 115.0(4) . . ?
C56 C55 C54 120.9(5) . . ?
C57B C56 C61B 120.5(9) . . ?
C57B C56 C61A 96.9(11) . . ?
C61B C56 C61A 51.2(9) . . ?
C57B C56 C55 123.3(8) . . ?
C61B C56 C55 115.7(6) . . ?
C61A C56 C55 124.5(9) . . ?
C61B C56 C57A 114.0(13) . . ?
C61A C56 C57A 112.0(15) . . ?
C55 C56 C57A 120.1(13) . . ?
C58B C59 C60A 99.9(13) . . ?
C58B C59 C60B 118.1(10) . . ?
C60A C59 C60B 62.4(11) . . ?
C60A C59 C58A 116.8(15) . . ?
C60B C59 C58A 115.2(13) . . ?
C58B C59 H59 120.9 . . ?
C60A C59 H59 106.5 . . ?
C60B C59 H59 120.9 . . ?
C58A C59 H59 120.1 . . ?
C58A C57A C56 123(2) . . ?
C58A C57A H57A 118.7 . . ?
C56 C57A H57A 118.7 . . ?
C57A C58A C59 113(2) . . ?
C57A C58A H58A 123.6 . . ?
C59 C58A H58A 123.6 . . ?
C59 C60A C61A 112(2) . . ?
C59 C60A H60A 123.9 . . ?
C61A C60A H60A 123.9 . . ?
C60A C61A C56 125.0(18) . . ?
C60A C61A H61A 117.5 . . ?
C56 C61A H61A 117.5 . . ?
C56 C57B C58B 120.6(13) . . ?
C56 C57B H57B 119.7 . . ?
C58B C57B H57B 119.7 . . ?
C59 C58B C57B 123.0(13) . . ?
C59 C58B H58B 118.5 . . ?
C57B C58B H58B 118.5 . . ?
C61B C60B C59 118.5(10) . . ?
C61B C60B H60B 120.8 . . ?
C59 C60B H60B 120.8 . . ?
C60B C61B C56 118.0(9) . . ?
C60B C61B H61B 121.0 . . ?
C56 C61B H61B 121.0 . . ?
N11 C62 C63 122.9(6) . . ?
N11 C62 H62A 118.6 . . ?
C63 C62 H62A 118.6 . . ?
C64 C63 C62 119.0(6) . . ?
C64 C63 H63A 120.5 . . ?
C62 C63 H63A 120.5 . . ?
C63 C64 C65 119.8(6) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 C66 119.0(6) . . ?
C64 C65 H65A 120.5 . . ?
C66 C65 H65A 120.5 . . ?
N11 C66 C65 121.2(5) . . ?
N11 C66 C67 115.3(4) . . ?
C65 C66 C67 123.5(5) . . ?
N12 C67 C66 113.8(4) . . ?
N12 C67 C68 122.6(5) . . ?
C66 C67 C68 123.6(5) . . ?
C69 C68 C73 119.3(6) . . ?
C69 C68 C67 120.2(6) . . ?
C73 C68 C67 120.4(5) . . ?
C68 C69 C70 118.1(8) . . ?
C68 C69 H69A 120.9 . . ?
C70 C69 H69A 120.9 . . ?
C71 C70 C69 121.7(8) . . ?
C71 C70 H70A 119.2 . . ?
C69 C70 H70A 119.2 . . ?
C70 C71 C72 119.6(7) . . ?
C70 C71 H71A 120.2 . . ?
C72 C71 H71A 120.2 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72A 120.1 . . ?
C71 C72 H72A 120.1 . . ?
C72 C73 C68 121.3(7) . . ?
C72 C73 H73A 119.4 . . ?
C68 C73 H73A 119.4 . . ?
C75 C74 O10 110.8(9) . . ?
C75 C74 H74A 109.5 . . ?
O10 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
O10 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O11 C76 C77 142.0(10) . . ?
O11 C76 H76A 101.5 . . ?
C77 C76 H76A 101.5 . . ?
O11 C76 H76B 101.5 . . ?
C77 C76 H76B 101.5 . . ?
H76A C76 H76B 104.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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
Br1 Mn1 2.6346(10) . ?
Br2 Br2 1.611(7) 3_656 ?
Mn1 O7 1.890(3) . ?
Mn1 O6 1.903(4) . ?
Mn1 N2 2.011(5) . ?
Mn1 N1 2.070(4) . ?
Mn1 N13 2.337(4) . ?
Mn1 Mn2 3.1635(10) . ?
Mn2 O7 1.837(3) . ?
Mn2 O8 1.910(3) . ?
Mn2 N4 2.020(4) . ?
Mn2 N3 2.050(4) . ?
Mn2 O1 2.192(4) . ?
Mn2 N16 2.310(4) . ?
Mn2 Mn3 3.1984(10) . ?
Mn3 O8 1.858(3) . ?
Mn3 O2 1.926(3) . ?
Mn3 O3 1.927(3) . ?
Mn3 N19 1.945(5) . ?
Mn3 O10 2.167(4) . ?
Mn4 O9 1.859(3) . ?
Mn4 O8 1.888(3) . ?
Mn4 N6 2.013(4) . ?
Mn4 N5 2.049(4) . ?
Mn4 O4 2.292(3) . ?
Mn4 N13 2.295(4) . ?
Mn4 Mn5 3.2035(10) . ?
Mn5 O9 1.855(3) . ?
Mn5 O5 1.905(4) . ?
Mn5 N8 2.031(4) . ?
Mn5 N7 2.064(4) . ?
Mn5 N16 2.284(4) . ?
Mn5 O11 2.297(4) . ?
Mn6 O7 2.091(3) . ?
Mn6 O9 2.145(3) . ?
Mn6 N12 2.187(4) . ?
Mn6 N10 2.206(4) . ?
Mn6 N11 2.308(4) . ?
Mn6 N9 2.337(4) . ?
O1 N2 1.297(5) . ?
O2 N4 1.342(5) . ?
O3 N6 1.358(5) . ?
O4 N8 1.336(5) . ?
O5 N10 1.363(5) . ?
O6 N12 1.362(5) . ?
O10 C74 1.520(12) . ?
O10 H10B 0.90(2) . ?
O11 C76 1.373(12) . ?
N1 C1 1.337(7) . ?
N1 C6 1.354(7) . ?
N2 C7 1.319(6) . ?
N3 C14 1.328(7) . ?
N3 C18 1.362(6) . ?
N4 C19 1.295(6) . ?
N5 C26 1.339(7) . ?
N5 C30 1.353(7) . ?
N6 C31 1.301(6) . ?
N7 C38 1.347(6) . ?
N7 C42 1.353(7) . ?
N8 C43 1.312(6) . ?
N9 C50 1.333(7) . ?
N9 C54 1.359(7) . ?
N10 C55 1.288(6) . ?
N11 C62 1.339(7) . ?
N11 C66 1.370(6) . ?
N12 C67 1.292(6) . ?
N13 N14 1.181(6) . ?
N14 N15 1.157(7) . ?
N16 N17 1.208(5) . ?
N17 N18 1.156(5) . ?
N19 N20 1.181(7) . ?
N20 N21 1.176(8) . ?
C1 C2 1.386(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.370(9) . ?
C2 H2A 0.9500 . ?
C3 C5 1.390(8) . ?
C3 H3A 0.9500 . ?
C5 C6 1.400(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.470(7) . ?
C7 C8 1.468(8) . ?
C8 C13 1.395(8) . ?
C8 C9 1.410(8) . ?
C9 C10 1.360(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.413(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.343(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.480(7) . ?
C19 C20 1.475(7) . ?
C20 C21 1.388(7) . ?
C20 C25 1.388(9) . ?
C21 C22 1.372(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.334(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(10) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.375(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.482(8) . ?
C31 C32 1.471(7) . ?
C32 C37 1.389(8) . ?
C32 C33 1.393(7) . ?
C33 C34 1.389(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.353(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(8) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.397(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.455(7) . ?
C43 C44 1.484(7) . ?
C44 C49 1.375(8) . ?
C44 C45 1.381(8) . ?
C45 C46 1.404(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.349(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.374(11) . ?
C47 H47A 0.9500 . ?
C48 C49 1.401(9) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.355(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.396(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.372(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.484(7) . ?
C55 C56 1.476(7) . ?
C56 C57B 1.300(16) . ?
C56 C61B 1.414(11) . ?
C56 C61A 1.45(2) . ?
C56 C57A 1.48(3) . ?
C59 C58B 1.232(18) . ?
C59 C60A 1.32(2) . ?
C59 C60B 1.499(14) . ?
C59 C58A 1.55(3) . ?
C59 H59 0.9500 . ?
C57A C58A 1.35(3) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C60A C61A 1.42(3) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C57B C58B 1.437(19) . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C60B C61B 1.389(14) . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62 C63 1.371(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.366(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.384(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.476(7) . ?
C67 C68 1.476(7) . ?
C68 C69 1.370(9) . ?
C68 C73 1.378(9) . ?
C69 C70 1.417(11) . ?
C69 H69A 0.9500 . ?
C70 C71 1.338(13) . ?
C70 H70A 0.9500 . ?
C71 C72 1.373(13) . ?
C71 H71A 0.9500 . ?
C72 C73 1.369(9) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
C74 C75 1.482(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.447(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 741.6 80.5
2 0.500 1.000 1.000 741.5 80.5
