#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102841.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_8102841
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of
 {tris[2-(5-bromo-2-oxidobenzylideneamino)ethyl]amine}manganese(III)
 monohydrate, Mn(C27H24Br3N4O3) · H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              659
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C27 H24 Br3 Mn N4 O3, H2 O'
_chemical_formula_sum            'C27 H26 Br3 Mn N4 O4'
_chemical_formula_weight         765.19
_chemical_name_systematic
; 
{Tris[2-(5-bromo-2-oxidobenzylideneamino)ethyl]amine}]manganese(III) 
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.717(2)
_cell_angle_beta                 90.235(2)
_cell_angle_gamma                110.288(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0286(9)
_cell_length_b                   11.5008(9)
_cell_length_c                   13.0919(11)
_cell_measurement_reflns_used    3028
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.41
_cell_volume                     1405.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8920
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+6.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3759
_reflns_number_total             5488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3172.cff
_cod_data_source_block           mn(saltren)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.17798(8) 0.67179(9) 0.36255(7) 0.0251(2) Uani 1 1 d . . .
Br1 Br 0.13060(8) 0.93275(8) -0.05893(6) 0.0464(2) Uani 1 1 d . . .
Br2 Br -0.51813(8) 0.15621(9) 0.14372(10) 0.0748(3) Uani 1 1 d . . .
Br3 Br 0.42768(8) 1.30704(7) 0.90958(6) 0.0504(2) Uani 1 1 d . . .
O1 O 0.2408(4) 0.8364(4) 0.3444(3) 0.0303(10) Uani 1 1 d . . .
O2 O -0.0075(4) 0.6433(4) 0.2969(3) 0.0310(10) Uani 1 1 d . . .
O3 O 0.1418(4) 0.7625(4) 0.5134(3) 0.0336(10) Uani 1 1 d . . .
N1 N 0.1978(5) 0.5665(5) 0.1913(4) 0.0302(12) Uani 1 1 d . . .
N2 N 0.0917(4) 0.4942(5) 0.3811(4) 0.0230(10) Uani 1 1 d . . .
N3 N 0.3911(5) 0.7646(5) 0.4618(4) 0.0331(12) Uani 1 1 d . . .
N4 N 0.3317(5) 0.4823(5) 0.3227(4) 0.0310(12) Uani 1 1 d . . .
C1 C 0.2056(5) 0.8488(6) 0.2542(5) 0.0283(14) Uani 1 1 d . . .
C2 C 0.1905(6) 0.9695(6) 0.2656(5) 0.0303(14) Uani 1 1 d . . .
H2 H 0.1988 1.0382 0.3395 0.036 Uiso 1 1 calc R . .
C3 C 0.1645(6) 0.9921(6) 0.1747(5) 0.0343(15) Uani 1 1 d . . .
H3 H 0.1545 1.0748 0.1855 0.041 Uiso 1 1 calc R . .
C4 C 0.1530(6) 0.8933(6) 0.0670(5) 0.0342(15) Uani 1 1 d . . .
C5 C 0.1636(6) 0.7723(6) 0.0507(5) 0.0313(14) Uani 1 1 d . . .
H5 H 0.1550 0.7050 -0.0239 0.038 Uiso 1 1 calc R . .
C6 C 0.1871(6) 0.7471(6) 0.1432(5) 0.0301(14) Uani 1 1 d . . .
C7 C 0.1942(6) 0.6158(6) 0.1195(5) 0.0324(14) Uani 1 1 d . . .
H7 H 0.1964 0.5604 0.0432 0.039 Uiso 1 1 calc R . .
C8 C 0.2021(6) 0.4281(6) 0.1459(5) 0.0348(15) Uani 1 1 d . . .
H8A H 0.1998 0.3931 0.0630 0.042 Uiso 1 1 calc R . .
H8B H 0.1241 0.3648 0.1601 0.042 Uiso 1 1 calc R . .
C9 C 0.3247(6) 0.4315(6) 0.2005(5) 0.0359(15) Uani 1 1 d . . .
H9A H 0.3255 0.3378 0.1686 0.043 Uiso 1 1 calc R . .
H9B H 0.4026 0.4915 0.1833 0.043 Uiso 1 1 calc R . .
C10 C -0.1154(5) 0.5346(6) 0.2610(4) 0.0244(13) Uani 1 1 d . . .
C11 C -0.2257(6) 0.5318(6) 0.2031(5) 0.0312(14) Uani 1 1 d . . .
H11 H -0.2190 0.6083 0.1888 0.037 Uiso 1 1 calc R . .
C12 C -0.3428(6) 0.4197(7) 0.1671(5) 0.0383(16) Uani 1 1 d . . .
H12 H -0.4156 0.4185 0.1270 0.046 Uiso 1 1 calc R . .
C13 C -0.3539(6) 0.3091(6) 0.1899(6) 0.0354(15) Uani 1 1 d . . .
C14 C -0.2504(6) 0.3068(6) 0.2441(5) 0.0333(15) Uani 1 1 d . . .
H14 H -0.2597 0.2293 0.2577 0.040 Uiso 1 1 calc R . .
C15 C -0.1300(6) 0.4183(6) 0.2802(5) 0.0275(13) Uani 1 1 d . . .
C16 C -0.0283(6) 0.4091(6) 0.3421(5) 0.0273(13) Uani 1 1 d . . .
H16 H -0.0528 0.3298 0.3560 0.033 Uiso 1 1 calc R . .
C17 C 0.1709(6) 0.4545(6) 0.4432(5) 0.0288(14) Uani 1 1 d . . .
H17A H 0.1127 0.3904 0.4711 0.035 Uiso 1 1 calc R . .
H17B H 0.2306 0.5369 0.5091 0.035 Uiso 1 1 calc R . .
C18 C 0.2491(6) 0.3864(6) 0.3631(5) 0.0352(15) Uani 1 1 d . . .
H18A H 0.3039 0.3598 0.4027 0.042 Uiso 1 1 calc R . .
H18B H 0.1892 0.3024 0.2986 0.042 Uiso 1 1 calc R . .
C19 C 0.2099(6) 0.8853(6) 0.5958(5) 0.0275(14) Uani 1 1 d . . .
C20 C 0.1407(6) 0.9598(6) 0.6652(5) 0.0331(15) Uani 1 1 d . . .
H20 H 0.0478 0.9246 0.6473 0.040 Uiso 1 1 calc R . .
C21 C 0.2044(7) 1.0827(7) 0.7586(5) 0.0383(16) Uani 1 1 d . . .
H21 H 0.1562 1.1308 0.8059 0.046 Uiso 1 1 calc R . .
C22 C 0.3384(6) 1.1340(6) 0.7818(5) 0.0314(15) Uani 1 1 d . . .
C23 C 0.4101(6) 1.0654(6) 0.7176(5) 0.0343(15) Uani 1 1 d . . .
H23 H 0.5027 1.1019 0.7382 0.041 Uiso 1 1 calc R . .
C24 C 0.3474(6) 0.9407(6) 0.6209(5) 0.0291(14) Uani 1 1 d . . .
C25 C 0.4309(6) 0.8762(6) 0.5552(5) 0.0341(15) Uani 1 1 d . . .
H25 H 0.5225 0.9194 0.5830 0.041 Uiso 1 1 calc R . .
C26 C 0.4914(6) 0.7174(7) 0.4079(6) 0.0403(17) Uani 1 1 d . . .
H26A H 0.5784 0.7783 0.4558 0.048 Uiso 1 1 calc R . .
H26B H 0.4940 0.7210 0.3336 0.048 Uiso 1 1 calc R . .
C27 C 0.4607(6) 0.5726(7) 0.3921(6) 0.0367(15) Uani 1 1 d . . .
H27A H 0.5282 0.5401 0.3549 0.044 Uiso 1 1 calc R . .
H27B H 0.4622 0.5700 0.4667 0.044 Uiso 1 1 calc R . .
O4 O 0.1179(7) 0.1654(6) 0.5372(5) 0.087(2) Uani 1 1 d . . .
H4A H 0.1151 0.2468 0.5584 0.080 Uiso 1 1 d . . .
H4B H 0.0416 0.1160 0.5300 0.080 Uiso 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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'
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
O1 Mn1 O3 92.65(17) . . ?
O1 Mn1 N2 174.26(19) . . ?
O3 Mn1 N2 85.40(17) . . ?
O1 Mn1 O2 86.92(17) . . ?
O3 Mn1 O2 88.50(17) . . ?
N2 Mn1 O2 87.64(17) . . ?
O1 Mn1 N1 88.04(18) . . ?
O3 Mn1 N1 174.40(19) . . ?
N2 Mn1 N1 93.38(18) . . ?
O2 Mn1 N1 85.98(17) . . ?
O1 Mn1 N3 81.50(17) . . ?
O3 Mn1 N3 82.04(17) . . ?
N2 Mn1 N3 103.53(18) . . ?
O2 Mn1 N3 164.65(17) . . ?
N1 Mn1 N3 103.56(19) . . ?
C1 O1 Mn1 124.7(4) . . ?
C10 O2 Mn1 129.6(4) . . ?
C19 O3 Mn1 129.8(4) . . ?
C7 N1 C8 116.4(5) . . ?
C7 N1 Mn1 120.9(4) . . ?
C8 N1 Mn1 122.4(4) . . ?
C16 N2 C17 114.9(5) . . ?
C16 N2 Mn1 125.9(4) . . ?
C17 N2 Mn1 119.2(4) . . ?
C25 N3 C26 116.9(5) . . ?
C25 N3 Mn1 121.3(4) . . ?
C26 N3 Mn1 120.3(4) . . ?
C18 N4 C9 116.3(5) . . ?
C18 N4 C27 115.3(5) . . ?
C9 N4 C27 116.9(5) . . ?
O1 C1 C2 120.2(5) . . ?
O1 C1 C6 122.8(6) . . ?
C2 C1 C6 116.9(5) . . ?
C3 C2 C1 122.6(6) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 Br1 120.5(5) . . ?
C3 C4 Br1 118.7(5) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 C7 117.3(5) . . ?
C1 C6 C7 122.6(6) . . ?
N1 C7 C6 126.5(6) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 C9 110.9(5) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N4 C9 C8 111.2(5) . . ?
N4 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C10 C15 122.9(5) . . ?
O2 C10 C11 119.7(5) . . ?
C15 C10 C11 117.4(5) . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 Br2 119.2(5) . . ?
C12 C13 Br2 119.5(5) . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.4(6) . . ?
C14 C15 C16 116.0(5) . . ?
C10 C15 C16 123.6(5) . . ?
N2 C16 C15 128.6(5) . . ?
N2 C16 H16 115.7 . . ?
C15 C16 H16 115.7 . . ?
N2 C17 C18 108.1(5) . . ?
N2 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
N2 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N4 C18 C17 108.6(5) . . ?
N4 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
N4 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
O3 C19 C24 123.0(5) . . ?
O3 C19 C20 118.2(5) . . ?
C24 C19 C20 118.6(5) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 122.1(6) . . ?
C23 C22 Br3 119.1(5) . . ?
C21 C22 Br3 118.8(5) . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.7(6) . . ?
C19 C24 C25 124.4(5) . . ?
C23 C24 C25 116.9(5) . . ?
N3 C25 C24 125.4(6) . . ?
N3 C25 H25 117.3 . . ?
C24 C25 H25 117.3 . . ?
N3 C26 C27 109.5(5) . . ?
N3 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
N3 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 C26 110.1(5) . . ?
N4 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
N4 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
H4A O4 H4B 103.3(7) . . ?
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 O1 1.891(4) . ?
Mn1 O3 1.945(4) . ?
Mn1 N2 2.047(5) . ?
Mn1 O2 2.079(4) . ?
Mn1 N1 2.132(5) . ?
Mn1 N3 2.339(5) . ?
Br1 C4 1.913(6) . ?
Br2 C13 1.915(6) . ?
Br3 C22 1.918(6) . ?
O1 C1 1.317(7) . ?
O2 C10 1.300(6) . ?
O3 C19 1.325(6) . ?
N1 C7 1.285(7) . ?
N1 C8 1.477(7) . ?
N2 C16 1.290(7) . ?
N2 C17 1.483(7) . ?
N3 C25 1.295(7) . ?
N3 C26 1.460(8) . ?
N4 C18 1.451(8) . ?
N4 C9 1.457(7) . ?
N4 C27 1.461(8) . ?
C1 C2 1.404(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.365(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(8) . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.507(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.414(8) . ?
C10 C11 1.414(8) . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(8) . ?
C14 C15 1.399(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.439(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.507(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.404(8) . ?
C19 C20 1.406(8) . ?
C20 C21 1.379(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(9) . ?
C23 C24 1.408(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.451(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.504(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O4 H4A 0.875(6) . ?
O4 H4B 0.816(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 O1 C1 -132.3(5) . . . . ?
N2 Mn1 O1 C1 -62.3(19) . . . . ?
O2 Mn1 O1 C1 -44.0(5) . . . . ?
N1 Mn1 O1 C1 42.1(5) . . . . ?
N3 Mn1 O1 C1 146.1(5) . . . . ?
O1 Mn1 O2 C10 167.1(5) . . . . ?
O3 Mn1 O2 C10 -100.1(5) . . . . ?
N2 Mn1 O2 C10 -14.7(5) . . . . ?
N1 Mn1 O2 C10 78.9(5) . . . . ?
N3 Mn1 O2 C10 -151.9(6) . . . . ?
O1 Mn1 O3 C19 -39.1(5) . . . . ?
N2 Mn1 O3 C19 146.3(5) . . . . ?
O2 Mn1 O3 C19 -126.0(5) . . . . ?
N1 Mn1 O3 C19 -136.1(18) . . . . ?
N3 Mn1 O3 C19 41.9(5) . . . . ?
O1 Mn1 N1 C7 -25.0(5) . . . . ?
O3 Mn1 N1 C7 72(2) . . . . ?
N2 Mn1 N1 C7 149.5(5) . . . . ?
O2 Mn1 N1 C7 62.1(5) . . . . ?
N3 Mn1 N1 C7 -105.7(5) . . . . ?
O1 Mn1 N1 C8 161.7(5) . . . . ?
O3 Mn1 N1 C8 -101.1(19) . . . . ?
N2 Mn1 N1 C8 -23.8(5) . . . . ?
O2 Mn1 N1 C8 -111.2(5) . . . . ?
N3 Mn1 N1 C8 81.0(5) . . . . ?
O1 Mn1 N2 C16 27(2) . . . . ?
O3 Mn1 N2 C16 97.8(5) . . . . ?
O2 Mn1 N2 C16 9.1(5) . . . . ?
N1 Mn1 N2 C16 -76.7(5) . . . . ?
N3 Mn1 N2 C16 178.5(4) . . . . ?
O1 Mn1 N2 C17 -153.3(16) . . . . ?
O3 Mn1 N2 C17 -83.0(4) . . . . ?
O2 Mn1 N2 C17 -171.7(4) . . . . ?
N1 Mn1 N2 C17 102.5(4) . . . . ?
N3 Mn1 N2 C17 -2.3(4) . . . . ?
O1 Mn1 N3 C25 65.8(5) . . . . ?
O3 Mn1 N3 C25 -28.1(5) . . . . ?
N2 Mn1 N3 C25 -111.4(5) . . . . ?
O2 Mn1 N3 C25 24.4(9) . . . . ?
N1 Mn1 N3 C25 151.7(5) . . . . ?
O1 Mn1 N3 C26 -100.0(5) . . . . ?
O3 Mn1 N3 C26 166.1(5) . . . . ?
N2 Mn1 N3 C26 82.8(5) . . . . ?
O2 Mn1 N3 C26 -141.4(6) . . . . ?
N1 Mn1 N3 C26 -14.1(5) . . . . ?
Mn1 O1 C1 C2 143.3(5) . . . . ?
Mn1 O1 C1 C6 -39.6(8) . . . . ?
O1 C1 C2 C3 174.6(5) . . . . ?
C6 C1 C2 C3 -2.7(9) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C4 Br1 -175.0(5) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
Br1 C4 C5 C6 176.5(5) . . . . ?
C4 C5 C6 C1 -2.7(9) . . . . ?
C4 C5 C6 C7 178.6(6) . . . . ?
O1 C1 C6 C5 -173.1(5) . . . . ?
C2 C1 C6 C5 4.1(9) . . . . ?
O1 C1 C6 C7 5.5(9) . . . . ?
C2 C1 C6 C7 -177.3(5) . . . . ?
C8 N1 C7 C6 178.7(6) . . . . ?
Mn1 N1 C7 C6 5.0(9) . . . . ?
C5 C6 C7 N1 -170.3(6) . . . . ?
C1 C6 C7 N1 11.1(10) . . . . ?
C7 N1 C8 C9 119.8(6) . . . . ?
Mn1 N1 C8 C9 -66.6(6) . . . . ?
C18 N4 C9 C8 77.1(7) . . . . ?
C27 N4 C9 C8 -141.1(5) . . . . ?
N1 C8 C9 N4 59.2(7) . . . . ?
Mn1 O2 C10 C15 12.1(8) . . . . ?
Mn1 O2 C10 C11 -170.0(4) . . . . ?
O2 C10 C11 C12 -177.9(5) . . . . ?
C15 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C11 C12 C13 C14 -1.9(10) . . . . ?
C11 C12 C13 Br2 178.2(5) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
Br2 C13 C14 C15 -179.0(5) . . . . ?
C13 C14 C15 C10 0.4(9) . . . . ?
C13 C14 C15 C16 176.9(6) . . . . ?
O2 C10 C15 C14 177.0(5) . . . . ?
C11 C10 C15 C14 -1.0(8) . . . . ?
O2 C10 C15 C16 0.8(9) . . . . ?
C11 C10 C15 C16 -177.2(5) . . . . ?
C17 N2 C16 C15 179.0(5) . . . . ?
Mn1 N2 C16 C15 -1.8(8) . . . . ?
C14 C15 C16 N2 177.4(6) . . . . ?
C10 C15 C16 N2 -6.3(9) . . . . ?
C16 N2 C17 C18 97.8(6) . . . . ?
Mn1 N2 C17 C18 -81.4(5) . . . . ?
C9 N4 C18 C17 -128.7(5) . . . . ?
C27 N4 C18 C17 88.9(6) . . . . ?
N2 C17 C18 N4 58.9(6) . . . . ?
Mn1 O3 C19 C24 -39.4(8) . . . . ?
Mn1 O3 C19 C20 144.4(5) . . . . ?
O3 C19 C20 C21 174.2(5) . . . . ?
C24 C19 C20 C21 -2.2(9) . . . . ?
C19 C20 C21 C22 1.7(9) . . . . ?
C20 C21 C22 C23 -2.1(10) . . . . ?
C20 C21 C22 Br3 178.5(5) . . . . ?
C21 C22 C23 C24 3.0(10) . . . . ?
Br3 C22 C23 C24 -177.6(4) . . . . ?
O3 C19 C24 C23 -173.2(5) . . . . ?
C20 C19 C24 C23 3.0(8) . . . . ?
O3 C19 C24 C25 5.1(9) . . . . ?
C20 C19 C24 C25 -178.7(6) . . . . ?
C22 C23 C24 C19 -3.4(9) . . . . ?
C22 C23 C24 C25 178.2(6) . . . . ?
C26 N3 C25 C24 179.3(6) . . . . ?
Mn1 N3 C25 C24 13.0(8) . . . . ?
C19 C24 C25 N3 4.5(10) . . . . ?
C23 C24 C25 N3 -177.2(6) . . . . ?
C25 N3 C26 C27 123.9(6) . . . . ?
Mn1 N3 C26 C27 -69.7(6) . . . . ?
C18 N4 C27 C26 -135.5(5) . . . . ?
C9 N4 C27 C26 82.3(6) . . . . ?
N3 C26 C27 N4 58.7(7) . . . . ?
