#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000424.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_7000424
loop_
_publ_author_name
'Stoumpos, Constantinos C.'
'Stamatatos, Theocharis C.'
'Sartzi, Harikleia'
'Roubeau, Olivier'
'Tasiopoulos, Anastasios J.'
'Nastopoulos, Vassilios'
'Teat, Simon J.'
'Christou, George'
'Perlepes, Spyros P.'
_publ_section_title
;
 Employment of methyl 2-pyridyl ketone oxime in manganese
 non-carboxylate chemistry: MnII2MnIV and MnII2MnIII6 complexes
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1039/b813828a
_journal_year                    2009
_chemical_formula_moiety         '2(C30 H34 Br2 Mn3 N8 O6), C4 H10 O'
_chemical_formula_sum            'C64 H78 Br4 Mn6 N16 O13'
_chemical_formula_weight         1928.70
_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                 98.6190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4496(5)
_cell_length_b                   18.1466(7)
_cell_length_c                   16.7907(6)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.99
_cell_volume                     3750.5(2)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39785
_diffrn_reflns_theta_full        33.60
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0416
_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)+(0.0486P)²+2.0192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                9286
_reflns_number_total             11216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813828a.txt
_cod_data_source_block           hs48a3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7000424
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 0.0000 0.5000 0.5000 0.01807(10) Uani 1 2 d S . .
Mn2 Mn 0.19772(3) 0.606068(19) 0.43708(2) 0.01963(8) Uani 1 1 d . . .
Mn4 Mn 0.5000 0.5000 0.0000 0.02015(10) Uani 1 2 d S . .
Mn3 Mn 0.34106(3) 0.37716(2) 0.08151(2) 0.02198(8) Uani 1 1 d . . .
Br1 Br 0.16343(2) 0.704576(16) 0.326626(17) 0.03466(8) Uani 1 1 d . . .
Br2 Br 0.40647(2) 0.256922(15) 0.153157(18) 0.03331(8) Uani 1 1 d . . .
O1 O 0.13040(14) 0.44735(10) 0.49080(11) 0.0269(4) Uani 1 1 d . . .
O2 O 0.07451(14) 0.55967(10) 0.58460(10) 0.0255(4) Uani 1 1 d . . .
O3 O 0.02862(13) 0.56952(9) 0.42177(10) 0.0215(3) Uani 1 1 d . . .
O4 O 0.37452(15) 0.54224(10) 0.03705(11) 0.0273(4) Uani 1 1 d . . .
O5 O 0.41128(14) 0.44315(11) -0.08065(11) 0.0273(4) Uani 1 1 d . . .
O6 O 0.50184(14) 0.41967(10) 0.07200(11) 0.0256(3) Uani 1 1 d . . .
N1 N 0.34738(18) 0.55723(12) 0.38849(15) 0.0302(5) Uani 1 1 d . . .
N2 N 0.20844(16) 0.48395(11) 0.45932(12) 0.0224(4) Uani 1 1 d . . .
N3 N 0.31038(18) 0.68223(12) 0.52166(13) 0.0263(4) Uani 1 1 d . . .
N4 N 0.15718(16) 0.60053(11) 0.56453(12) 0.0209(4) Uani 1 1 d . . .
N5 N 0.23968(19) 0.40867(13) 0.17944(14) 0.0292(4) Uani 1 1 d . . .
N6 N 0.32402(17) 0.49900(12) 0.08541(13) 0.0244(4) Uani 1 1 d . . .
N7 N 0.19148(18) 0.32052(12) 0.00697(14) 0.0280(4) Uani 1 1 d . . .
N8 N 0.33497(16) 0.40182(11) -0.05247(12) 0.0230(4) Uani 1 1 d . . .
C1 C 0.4138(3) 0.59475(19) 0.3481(3) 0.0644(9) Uani 1 1 d U . .
H1A H 0.3956 0.6442 0.3329 0.077 Uiso 1 1 calc R . .
C2 C 0.5076(3) 0.5650(2) 0.3273(3) 0.0710(8) Uani 1 1 d U . .
H2A H 0.5538 0.5938 0.2995 0.085 Uiso 1 1 calc R . .
C3 C 0.5331(4) 0.4929(2) 0.3475(3) 0.0738(8) Uani 1 1 d U . .
H3A H 0.5975 0.4712 0.3340 0.089 Uiso 1 1 calc R . .
C4 C 0.4636(3) 0.4523(2) 0.3878(3) 0.0711(9) Uani 1 1 d U . .
H4A H 0.4787 0.4021 0.4013 0.085 Uiso 1 1 calc R . .
C5 C 0.3717(2) 0.48627(15) 0.40811(19) 0.0328(6) Uani 1 1 d . . .
C6 C 0.2922(2) 0.44549(14) 0.44773(17) 0.0282(5) Uani 1 1 d . . .
C7 C 0.3051(3) 0.36536(17) 0.4671(2) 0.0458(8) Uani 1 1 d . . .
H7A H 0.2373 0.3461 0.4820 0.069 Uiso 1 1 calc R . .
H7B H 0.3642 0.3586 0.5121 0.069 Uiso 1 1 calc R . .
H7C H 0.3223 0.3387 0.4198 0.069 Uiso 1 1 calc R . .
C8 C 0.3852(2) 0.72655(16) 0.49673(18) 0.0341(6) Uani 1 1 d . . .
H8A H 0.3881 0.7301 0.4406 0.041 Uiso 1 1 calc R . .
C9 C 0.4586(3) 0.76737(17) 0.5498(2) 0.0384(6) Uani 1 1 d . . .
H9A H 0.5095 0.7991 0.5303 0.046 Uiso 1 1 calc R . .
C10 C 0.4563(3) 0.76102(17) 0.63059(19) 0.0375(6) Uani 1 1 d . . .
H10A H 0.5076 0.7869 0.6680 0.045 Uiso 1 1 calc R . .
C11 C 0.3785(2) 0.71649(15) 0.65775(17) 0.0308(5) Uani 1 1 d . . .
H11A H 0.3751 0.7121 0.7137 0.037 Uiso 1 1 calc R . .
C12 C 0.30564(19) 0.67843(13) 0.60147(14) 0.0225(4) Uani 1 1 d . . .
C13 C 0.21730(19) 0.63220(12) 0.62439(14) 0.0207(4) Uani 1 1 d . . .
C14 C 0.1991(2) 0.62342(15) 0.70978(15) 0.0289(5) Uani 1 1 d . . .
H14A H 0.1212 0.6268 0.7126 0.043 Uiso 1 1 calc R . .
H14B H 0.2377 0.6624 0.7428 0.043 Uiso 1 1 calc R . .
H14C H 0.2263 0.5752 0.7300 0.043 Uiso 1 1 calc R . .
C15 C -0.0580(2) 0.59476(16) 0.36312(16) 0.0299(5) Uani 1 1 d . . .
H15A H -0.1000 0.5525 0.3393 0.045 Uiso 1 1 calc R . .
H15B H -0.0282 0.6219 0.3209 0.045 Uiso 1 1 calc R . .
H15C H -0.1053 0.6274 0.3888 0.045 Uiso 1 1 calc R . .
C16 C 0.2004(3) 0.36120(17) 0.22931(18) 0.0366(6) Uani 1 1 d . . .
H16A H 0.2232 0.3112 0.2295 0.044 Uiso 1 1 calc R . .
C17 C 0.1282(3) 0.38194(17) 0.28043(18) 0.0381(6) Uani 1 1 d . . .
H17A H 0.1012 0.3467 0.3143 0.046 Uiso 1 1 calc R . .
C18 C 0.0966(2) 0.45424(18) 0.28132(18) 0.0372(6) Uani 1 1 d . . .
H18A H 0.0466 0.4697 0.3156 0.045 Uiso 1 1 calc R . .
C19 C 0.1381(2) 0.50485(16) 0.23164(17) 0.0327(6) Uani 1 1 d . . .
H19A H 0.1184 0.5554 0.2324 0.039 Uiso 1 1 calc R . .
C20 C 0.2092(2) 0.47983(14) 0.18078(15) 0.0265(5) Uani 1 1 d . . .
C21 C 0.2582(2) 0.53078(14) 0.12697(15) 0.0258(5) Uani 1 1 d . . .
C22 C 0.2330(3) 0.61084(15) 0.1244(2) 0.0386(7) Uani 1 1 d . . .
H22A H 0.2745 0.6354 0.0868 0.058 Uiso 1 1 calc R . .
H22B H 0.2526 0.6320 0.1783 0.058 Uiso 1 1 calc R . .
H22C H 0.1551 0.6180 0.1063 0.058 Uiso 1 1 calc R . .
C23 C 0.1180(3) 0.28032(17) 0.0382(2) 0.0377(6) Uani 1 1 d . . .
H23A H 0.1289 0.2721 0.0947 0.045 Uiso 1 1 calc R . .
C24 C 0.0268(3) 0.24995(17) -0.0074(2) 0.0420(7) Uani 1 1 d . . .
H24A H -0.0232 0.2215 0.0172 0.050 Uiso 1 1 calc R . .
C25 C 0.0105(3) 0.26203(17) -0.0889(2) 0.0397(7) Uani 1 1 d . . .
H25A H -0.0518 0.2426 -0.1217 0.048 Uiso 1 1 calc R . .
C26 C 0.0857(2) 0.30279(16) -0.12289(19) 0.0341(6) Uani 1 1 d . . .
H26A H 0.0756 0.3113 -0.1793 0.041 Uiso 1 1 calc R . .
C27 C 0.1761(2) 0.33131(14) -0.07388(16) 0.0259(5) Uani 1 1 d . . .
C28 C 0.2601(2) 0.37501(14) -0.10612(15) 0.0260(5) Uani 1 1 d . . .
C29 C 0.2561(3) 0.3880(2) -0.19435(18) 0.0431(7) Uani 1 1 d . . .
H29A H 0.3181 0.4184 -0.2034 0.065 Uiso 1 1 calc R . .
H29B H 0.1884 0.4133 -0.2156 0.065 Uiso 1 1 calc R . .
H29C H 0.2593 0.3406 -0.2219 0.065 Uiso 1 1 calc R . .
C30 C 0.5975(2) 0.40108(18) 0.1234(2) 0.0409(7) Uani 1 1 d . . .
H30A H 0.6558 0.3919 0.0914 0.061 Uiso 1 1 calc R . .
H30B H 0.5851 0.3566 0.1538 0.061 Uiso 1 1 calc R . .
H30C H 0.6184 0.4418 0.1609 0.061 Uiso 1 1 calc R . .
O1S O 0.0063(6) 0.4748(3) 0.0032(4) 0.0652(18) Uani 0.50 1 d PDU . .
C1S C -0.0759(7) 0.4782(5) 0.0589(5) 0.0602(19) Uani 0.50 1 d PDU . .
C2S C -0.0880(8) 0.4042(5) 0.0938(5) 0.069(2) Uani 0.50 1 d PDU . .
C3S C -0.0232(9) 0.4537(5) 0.0360(6) 0.067(2) Uani 0.50 1 d PDU . .
C4S C -0.1081(9) 0.4611(7) 0.0889(6) 0.074(3) Uani 0.50 1 d PDU . .
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 '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'
N N -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.8064 2.7887 '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
_geom_angle_publ_flag
O3 Mn1 O3 180.00(8) 3_566 . ?
O3 Mn1 O1 91.52(7) 3_566 3_566 ?
O3 Mn1 O1 88.48(7) . 3_566 ?
O3 Mn1 O1 88.48(7) 3_566 . ?
O3 Mn1 O1 91.52(7) . . ?
O1 Mn1 O1 180.000(1) 3_566 . ?
O3 Mn1 O2 89.01(7) 3_566 . ?
O3 Mn1 O2 90.99(7) . . ?
O1 Mn1 O2 88.87(8) 3_566 . ?
O1 Mn1 O2 91.13(8) . . ?
O3 Mn1 O2 90.99(7) 3_566 3_566 ?
O3 Mn1 O2 89.01(7) . 3_566 ?
O1 Mn1 O2 91.13(8) 3_566 3_566 ?
O1 Mn1 O2 88.87(8) . 3_566 ?
O2 Mn1 O2 180.00(9) . 3_566 ?
O3 Mn2 N2 75.67(7) . . ?
O3 Mn2 N4 75.61(7) . . ?
N2 Mn2 N4 79.41(7) . . ?
O3 Mn2 N3 137.91(7) . . ?
N2 Mn2 N3 118.29(8) . . ?
N4 Mn2 N3 69.29(7) . . ?
O3 Mn2 N1 130.78(7) . . ?
N2 Mn2 N1 69.56(7) . . ?
N4 Mn2 N1 128.15(8) . . ?
N3 Mn2 N1 89.95(8) . . ?
O3 Mn2 Br1 94.21(4) . . ?
N2 Mn2 Br1 143.74(6) . . ?
N4 Mn2 Br1 132.46(5) . . ?
N3 Mn2 Br1 92.73(6) . . ?
N1 Mn2 Br1 93.86(6) . . ?
O6 Mn4 O6 180.00(10) 3_665 . ?
O6 Mn4 O5 89.27(8) 3_665 3_665 ?
O6 Mn4 O5 90.73(8) . 3_665 ?
O6 Mn4 O5 90.73(8) 3_665 . ?
O6 Mn4 O5 89.27(8) . . ?
O5 Mn4 O5 180.0 3_665 . ?
O6 Mn4 O4 91.89(7) 3_665 3_665 ?
O6 Mn4 O4 88.11(7) . 3_665 ?
O5 Mn4 O4 91.89(8) 3_665 3_665 ?
O5 Mn4 O4 88.11(8) . 3_665 ?
O6 Mn4 O4 88.11(7) 3_665 . ?
O6 Mn4 O4 91.89(7) . . ?
O5 Mn4 O4 88.11(8) 3_665 . ?
O5 Mn4 O4 91.89(8) . . ?
O4 Mn4 O4 180.00(5) 3_665 . ?
O6 Mn3 N6 75.06(7) . . ?
O6 Mn3 N8 75.70(7) . . ?
N6 Mn3 N8 81.08(8) . . ?
O6 Mn3 N5 125.23(8) . . ?
N6 Mn3 N5 70.45(8) . . ?
N8 Mn3 N5 135.87(8) . . ?
O6 Mn3 N7 142.24(8) . . ?
N6 Mn3 N7 112.56(8) . . ?
N8 Mn3 N7 69.53(8) . . ?
N5 Mn3 N7 90.79(8) . . ?
O6 Mn3 Br2 96.04(5) . . ?
N6 Mn3 Br2 149.02(6) . . ?
N8 Mn3 Br2 126.16(5) . . ?
N5 Mn3 Br2 92.64(6) . . ?
N7 Mn3 Br2 92.80(6) . . ?
N2 O1 Mn1 117.16(14) . . ?
N4 O2 Mn1 115.36(13) . . ?
C15 O3 Mn1 119.54(14) . . ?
C15 O3 Mn2 126.90(14) . . ?
Mn1 O3 Mn2 113.50(8) . . ?
N6 O4 Mn4 115.88(14) . . ?
N8 O5 Mn4 114.38(14) . . ?
C30 O6 Mn4 120.41(16) . . ?
C30 O6 Mn3 125.15(16) . . ?
Mn4 O6 Mn3 113.42(8) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Mn2 125.2(2) . . ?
C5 N1 Mn2 116.13(17) . . ?
C6 N2 O1 115.9(2) . . ?
C6 N2 Mn2 122.43(17) . . ?
O1 N2 Mn2 121.48(14) . . ?
C8 N3 C12 118.3(2) . . ?
C8 N3 Mn2 123.63(18) . . ?
C12 N3 Mn2 117.91(16) . . ?
C13 N4 O2 115.04(19) . . ?
C13 N4 Mn2 121.82(15) . . ?
O2 N4 Mn2 122.94(14) . . ?
C16 N5 C20 118.3(2) . . ?
C16 N5 Mn3 125.35(19) . . ?
C20 N5 Mn3 115.99(16) . . ?
C21 N6 O4 117.2(2) . . ?
C21 N6 Mn3 122.14(17) . . ?
O4 N6 Mn3 120.34(15) . . ?
C23 N7 C27 117.9(2) . . ?
C23 N7 Mn3 124.8(2) . . ?
C27 N7 Mn3 117.19(16) . . ?
C28 N8 O5 115.9(2) . . ?
C28 N8 Mn3 121.84(17) . . ?
O5 N8 Mn3 122.19(15) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.5(3) . . ?
N2 C6 C5 114.1(2) . . ?
N2 C6 C7 123.8(2) . . ?
C5 C6 C7 122.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 122.6(3) . . ?
N3 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N3 C12 C11 121.8(2) . . ?
N3 C12 C13 115.5(2) . . ?
C11 C12 C13 122.6(2) . . ?
N4 C13 C12 114.6(2) . . ?
N4 C13 C14 123.0(2) . . ?
C12 C13 C14 122.4(2) . . ?
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 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 122.9(3) . . ?
N5 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N5 C20 C19 121.9(2) . . ?
N5 C20 C21 116.4(2) . . ?
C19 C20 C21 121.7(2) . . ?
N6 C21 C22 124.8(2) . . ?
N6 C21 C20 113.8(2) . . ?
C22 C21 C20 121.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 123.6(3) . . ?
N7 C23 H23A 118.2 . . ?
C24 C23 H23A 118.2 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
N7 C27 C26 121.2(2) . . ?
N7 C27 C28 116.3(2) . . ?
C26 C27 C28 122.5(2) . . ?
N8 C28 C27 115.0(2) . . ?
N8 C28 C29 123.1(2) . . ?
C27 C28 C29 121.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3S O1S O1S 117.6(13) . 3_565 ?
C3S O1S C3S 146.3(9) . 3_565 ?
O1S O1S C1S 85.1(7) 3_565 . ?
C3S O1S C1S 113.6(6) 3_565 . ?
C3S O1S C1S 175.1(15) . 3_565 ?
O1S O1S C1S 61.6(6) 3_565 3_565 ?
C1S O1S C1S 146.6(5) . 3_565 ?
C4S C1S C3S 124.2(15) . . ?
C3S C1S C2S 81.3(9) . . ?
C4S C1S O1S 152.4(13) . . ?
C2S C1S O1S 109.4(6) . . ?
C4S C1S O1S 173.8(15) . 3_565 ?
C3S C1S O1S 61.4(6) . 3_565 ?
C2S C1S O1S 142.7(7) . 3_565 ?
C4S C2S C3S 63.2(6) . . ?
O1S C3S C1S 118.8(15) . . ?
C1S C3S O1S 85.5(9) . 3_565 ?
O1S C3S C4S 143.7(12) . . ?
O1S C3S C4S 110.4(7) 3_565 . ?
O1S C3S C2S 173.2(16) . . ?
C1S C3S C2S 64.5(6) . . ?
O1S C3S C2S 150.0(8) 3_565 . ?
C1S C4S C2S 107.9(14) . . ?
C2S C4S C3S 77.1(8) . . ?
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 O3 1.8932(16) 3_566 ?
Mn1 O3 1.8932(16) . ?
Mn1 O1 1.9097(17) 3_566 ?
Mn1 O1 1.9097(17) . ?
Mn1 O2 1.9120(17) . ?
Mn1 O2 1.9120(17) 3_566 ?
Mn2 O3 2.1853(16) . ?
Mn2 N2 2.248(2) . ?
Mn2 N4 2.273(2) . ?
Mn2 N3 2.302(2) . ?
Mn2 N1 2.319(2) . ?
Mn2 Br1 2.5652(4) . ?
Mn4 O6 1.8917(17) 3_665 ?
Mn4 O6 1.8917(17) . ?
Mn4 O5 1.9156(18) 3_665 ?
Mn4 O5 1.9156(18) . ?
Mn4 O4 1.9252(17) 3_665 ?
Mn4 O4 1.9252(17) . ?
Mn3 O6 2.1732(17) . ?
Mn3 N6 2.223(2) . ?
Mn3 N8 2.284(2) . ?
Mn3 N5 2.290(2) . ?
Mn3 N7 2.322(2) . ?
Mn3 Br2 2.5647(5) . ?
O1 N2 1.349(2) . ?
O2 N4 1.351(2) . ?
O3 C15 1.422(3) . ?
O4 N6 1.350(2) . ?
O5 N8 1.350(3) . ?
O6 C30 1.403(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.352(3) . ?
N2 C6 1.293(3) . ?
N3 C8 1.344(3) . ?
N3 C12 1.352(3) . ?
N4 C13 1.294(3) . ?
N5 C16 1.343(3) . ?
N5 C20 1.347(3) . ?
N6 C21 1.289(3) . ?
N7 C23 1.337(3) . ?
N7 C27 1.357(3) . ?
N8 C28 1.291(3) . ?
C1 C2 1.378(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.472(3) . ?
C6 C7 1.493(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.366(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.479(3) . ?
C13 C14 1.493(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.486(3) . ?
C21 C22 1.486(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.478(3) . ?
C28 C29 1.493(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1S C3S 0.804(11) . ?
O1S O1S 0.930(12) 3_565 ?
O1S C3S 1.484(8) 3_565 ?
O1S C1S 1.487(8) . ?
O1S C1S 1.685(12) 3_565 ?
C1S C4S 0.756(12) . ?
C1S C3S 0.922(13) . ?
C1S C2S 1.482(10) . ?
C1S O1S 1.685(12) 3_565 ?
C2S C4S 1.063(14) . ?
C2S C3S 1.623(13) . ?
C3S O1S 1.484(8) 3_565 ?
C3S C4S 1.486(10) . ?
