#------------------------------------------------------------------------------
#$Date: 2018-09-04 17:04:25 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102832.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_7102832
loop_
_publ_author_name
'Liu, Cai-Ming'
'Zhang, De-Qing'
'Zhu, Dao-Ben'
_publ_section_title
;
 Solvatomagnetic effect and spin-glass behavior in a 1D coordination
 polymer constructed from EE-azido bridged MnIII₃O units
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              368
_journal_page_last               370
_journal_paper_doi               10.1039/b715080f
_journal_year                    2008
_chemical_formula_sum            'C32 H34 Br3 Mn3 N9 O9'
_chemical_formula_weight         1093.23
_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                 98.152(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1576(12)
_cell_length_b                   8.2244(5)
_cell_length_c                   25.5724(17)
_cell_measurement_reflns_used    31302
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.61
_cell_volume                     3988.5(4)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31302
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0651
_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)+(0.0517P)²+16.4361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                6171
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715080f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'psi scan' changed to
'psi-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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102832
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 0.26045(3) 0.70574(9) 0.40879(3) 0.0287(2) Uani 1 1 d . . .
Br2 Br 0.86688(4) -0.41004(9) 0.68720(3) 0.02885(19) Uani 1 1 d . . .
Br3 Br 0.93561(4) 0.36429(9) 0.13029(3) 0.02731(19) Uani 1 1 d . . .
Mn1 Mn 0.61874(5) 0.38220(12) 0.38024(4) 0.0186(2) Uani 1 1 d . . .
Mn2 Mn 0.68175(5) 0.09490(11) 0.46540(4) 0.0164(2) Uani 1 1 d . . .
Mn3 Mn 0.78167(5) 0.24129(12) 0.38040(4) 0.0174(2) Uani 1 1 d . . .
O1 O 0.5407(2) 0.4957(6) 0.34640(19) 0.0253(11) Uani 1 1 d . . .
O2 O 0.6709(2) -0.0392(5) 0.52163(18) 0.0228(10) Uani 1 1 d . . .
O3 O 0.8655(2) 0.2399(6) 0.35083(18) 0.0247(11) Uani 1 1 d . . .
O4 O 0.6962(2) 0.2512(5) 0.41248(17) 0.0183(10) Uani 1 1 d . . .
N1 N 0.5640(3) 0.3182(6) 0.4358(2) 0.0181(12) Uani 1 1 d . . .
N2 N 0.5896(3) 0.2019(6) 0.4727(2) 0.0186(12) Uani 1 1 d . . .
N3 N 0.7830(3) 0.0391(6) 0.4746(2) 0.0181(12) Uani 1 1 d . . .
N4 N 0.8248(3) 0.0950(6) 0.4386(2) 0.0189(12) Uani 1 1 d . . .
N5 N 0.7390(3) 0.3781(6) 0.3215(2) 0.0190(12) Uani 1 1 d . . .
N6 N 0.6737(3) 0.4460(7) 0.3221(2) 0.0199(12) Uani 1 1 d . . .
C1 C 0.4803(3) 0.5429(8) 0.3634(3) 0.0197(14) Uani 1 1 d . . .
C2 C 0.4566(3) 0.4810(8) 0.4098(3) 0.0199(14) Uani 1 1 d . . .
C3 C 0.3919(3) 0.5328(8) 0.4231(3) 0.0225(15) Uani 1 1 d . . .
H3 H 0.3760 0.4922 0.4541 0.027 Uiso 1 1 calc R . .
C4 C 0.3506(3) 0.6431(8) 0.3913(3) 0.0236(16) Uani 1 1 d . . .
C5 C 0.3729(4) 0.7042(9) 0.3457(3) 0.0284(17) Uani 1 1 d . . .
H5 H 0.3443 0.7791 0.3240 0.034 Uiso 1 1 calc R . .
C6 C 0.4376(4) 0.6546(8) 0.3323(3) 0.0269(16) Uani 1 1 d . . .
H6 H 0.4530 0.6975 0.3014 0.032 Uiso 1 1 calc R . .
C7 C 0.4984(3) 0.3592(8) 0.4436(3) 0.0173(14) Uani 1 1 d . . .
C8 C 0.4808(3) 0.2711(8) 0.4874(3) 0.0209(15) Uani 1 1 d . . .
H8 H 0.4383 0.2762 0.5025 0.025 Uiso 1 1 calc R . .
C9 C 0.5398(3) 0.1753(8) 0.5034(3) 0.0202(14) Uani 1 1 d . . .
H9 H 0.5441 0.1012 0.5321 0.024 Uiso 1 1 calc R . .
C10 C 0.7178(3) -0.1186(7) 0.5583(3) 0.0197(14) Uani 1 1 d . . .
C11 C 0.7905(3) -0.1308(8) 0.5543(3) 0.0212(15) Uani 1 1 d . . .
C12 C 0.8340(4) -0.2167(8) 0.5940(3) 0.0229(15) Uani 1 1 d . . .
H12 H 0.8832 -0.2235 0.5924 0.027 Uiso 1 1 calc R . .
C13 C 0.8068(4) -0.2913(8) 0.6350(3) 0.0221(15) Uani 1 1 d . . .
C14 C 0.7347(3) -0.2814(8) 0.6385(3) 0.0208(14) Uani 1 1 d . . .
H14 H 0.7159 -0.3355 0.6662 0.025 Uiso 1 1 calc R . .
C15 C 0.6906(3) -0.1917(8) 0.6011(3) 0.0222(15) Uani 1 1 d . . .
H15 H 0.6421 -0.1797 0.6044 0.027 Uiso 1 1 calc R . .
C16 C 0.8221(3) -0.0543(8) 0.5111(3) 0.0186(14) Uani 1 1 d . . .
C17 C 0.8910(4) -0.0610(8) 0.4981(3) 0.0236(15) Uani 1 1 d . . .
H17 H 0.9301 -0.1181 0.5165 0.028 Uiso 1 1 calc R . .
C18 C 0.8902(3) 0.0323(8) 0.4530(3) 0.0225(15) Uani 1 1 d . . .
H18 H 0.9295 0.0498 0.4349 0.027 Uiso 1 1 calc R . .
C19 C 0.8784(3) 0.2719(8) 0.3016(3) 0.0228(15) Uani 1 1 d . . .
C20 C 0.9428(3) 0.2183(8) 0.2873(3) 0.0209(14) Uani 1 1 d . . .
H20 H 0.9748 0.1608 0.3125 0.025 Uiso 1 1 calc R . .
C21 C 0.9612(4) 0.2472(8) 0.2372(3) 0.0247(16) Uani 1 1 d . . .
H21 H 1.0046 0.2084 0.2281 0.030 Uiso 1 1 calc R . .
C22 C 0.9145(3) 0.3341(8) 0.2009(3) 0.0210(15) Uani 1 1 d . . .
C23 C 0.8510(3) 0.3908(8) 0.2136(3) 0.0202(14) Uani 1 1 d . . .
H23 H 0.8202 0.4500 0.1881 0.024 Uiso 1 1 calc R . .
C24 C 0.8316(3) 0.3619(8) 0.2637(3) 0.0186(14) Uani 1 1 d . . .
C25 C 0.7636(3) 0.4206(8) 0.2761(3) 0.0187(14) Uani 1 1 d . . .
C26 C 0.7129(4) 0.5214(8) 0.2473(3) 0.0251(16) Uani 1 1 d . . .
H26 H 0.7154 0.5711 0.2141 0.030 Uiso 1 1 calc R . .
C27 C 0.6583(4) 0.5333(8) 0.2774(3) 0.0231(15) Uani 1 1 d . . .
H27 H 0.6163 0.5942 0.2679 0.028 Uiso 1 1 calc R . .
N7 N 0.6561(3) 0.6246(7) 0.4272(2) 0.0303(14) Uani 1 1 d . . .
N8 N 0.6489(3) 0.7637(7) 0.4172(2) 0.0217(13) Uani 1 1 d . . .
N9 N 0.6418(3) 0.9051(7) 0.4071(2) 0.0278(14) Uani 1 1 d . . .
O5 O 0.5788(3) 0.1464(6) 0.3337(2) 0.0297(12) Uani 1 1 d . . .
H5A H 0.605(4) 0.075(11) 0.345(3) 0.045 Uiso 1 1 d . . .
C28 C 0.5062(5) 0.1093(13) 0.3215(4) 0.062(3) Uani 1 1 d . . .
H28A H 0.4883 0.0716 0.3535 0.093 Uiso 1 1 calc R . .
H28B H 0.4997 0.0236 0.2947 0.093 Uiso 1 1 calc R . .
H28C H 0.4803 0.2068 0.3080 0.093 Uiso 1 1 calc R . .
O6 O 0.8254(3) 0.4629(6) 0.4288(2) 0.0285(11) Uani 1 1 d D . .
H6A H 0.8696(10) 0.462(10) 0.440(3) 0.043 Uiso 1 1 d D . .
C29 C 0.8140(5) 0.4831(10) 0.4823(3) 0.040(2) Uani 1 1 d . . .
H29A H 0.7633 0.4935 0.4837 0.060 Uiso 1 1 calc R . .
H29B H 0.8383 0.5814 0.4969 0.060 Uiso 1 1 calc R . .
H29C H 0.8324 0.3884 0.5030 0.060 Uiso 1 1 calc R . .
O7 O 0.7363(3) 0.0146(6) 0.33422(19) 0.0295(12) Uani 1 1 d . . .
H7A H 0.7667 -0.0602 0.3420 0.044 Uiso 1 1 d R . .
C30 C 0.7163(4) 0.0047(9) 0.2773(3) 0.0324(18) Uani 1 1 d . . .
H30A H 0.6802 0.0869 0.2659 0.049 Uiso 1 1 calc R . .
H30B H 0.6972 -0.1037 0.2679 0.049 Uiso 1 1 calc R . .
H30C H 0.7577 0.0242 0.2597 0.049 Uiso 1 1 calc R . .
O8 O 0.1924(5) 0.2390(7) 0.1354(3) 0.069(2) Uani 1 1 d . . .
H8A H 0.1927 0.1476 0.1208 0.104 Uiso 1 1 calc R . .
C31 C 0.1339(5) 0.2497(11) 0.1628(4) 0.055(3) Uani 1 1 d . . .
H31A H 0.1002 0.1631 0.1508 0.083 Uiso 1 1 calc R . .
H31B H 0.1110 0.3557 0.1559 0.083 Uiso 1 1 calc R . .
H31C H 0.1496 0.2376 0.2008 0.083 Uiso 1 1 calc R . .
C32 C 0.0084(14) 0.446(3) 0.4172(11) 0.049(6) Uani 0.456(17) 1 d PDU A 1
H32A H 0.0012 0.4752 0.3797 0.074 Uiso 0.456(17) 1 calc PR A 1
H32B H -0.0011 0.3295 0.4209 0.074 Uiso 0.456(17) 1 calc PR A 1
H32C H 0.0572 0.4692 0.4324 0.074 Uiso 0.456(17) 1 calc PR A 1
O9 O -0.0393(6) 0.540(2) 0.4448(6) 0.054(6) Uani 0.456(17) 1 d PD A 1
O9' O -0.0195(6) 0.3799(15) 0.4546(5) 0.053(5) Uani 0.544(17) 1 d PD A 2
C32' C 0.0054(13) 0.504(2) 0.4215(9) 0.049(5) Uani 0.544(17) 1 d PDU A 2
H32D H -0.0108 0.6112 0.4318 0.074 Uiso 0.544(17) 1 calc PR A 2
H32E H -0.0132 0.4833 0.3845 0.074 Uiso 0.544(17) 1 calc PR A 2
H32F H 0.0571 0.5029 0.4260 0.074 Uiso 0.544(17) 1 calc PR A 2
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'
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'
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'
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 O4 175.8(2) . . ?
O1 Mn1 N1 89.7(2) . . ?
O4 Mn1 N1 89.9(2) . . ?
O1 Mn1 N6 89.8(2) . . ?
O4 Mn1 N6 90.6(2) . . ?
N1 Mn1 N6 179.0(2) . . ?
O1 Mn1 O5 89.8(2) . . ?
O4 Mn1 O5 86.00(18) . . ?
N1 Mn1 O5 88.6(2) . . ?
N6 Mn1 O5 90.5(2) . . ?
O1 Mn1 N7 88.8(2) . . ?
O4 Mn1 N7 95.4(2) . . ?
N1 Mn1 N7 90.7(2) . . ?
N6 Mn1 N7 90.1(2) . . ?
O5 Mn1 N7 178.4(2) . . ?
O2 Mn2 O4 174.0(2) . . ?
O2 Mn2 N3 89.2(2) . . ?
O4 Mn2 N3 90.1(2) . . ?
O2 Mn2 N2 89.5(2) . . ?
O4 Mn2 N2 89.3(2) . . ?
N3 Mn2 N2 162.6(2) . . ?
O2 Mn2 N9 92.1(2) . 1_545 ?
O4 Mn2 N9 93.9(2) . 1_545 ?
N3 Mn2 N9 99.0(2) . 1_545 ?
N2 Mn2 N9 98.5(2) . 1_545 ?
O3 Mn3 O4 177.6(2) . . ?
O3 Mn3 N5 88.9(2) . . ?
O4 Mn3 N5 90.9(2) . . ?
O3 Mn3 N4 90.5(2) . . ?
O4 Mn3 N4 89.7(2) . . ?
N5 Mn3 N4 177.9(2) . . ?
O3 Mn3 O6 87.4(2) . . ?
O4 Mn3 O6 90.24(18) . . ?
N5 Mn3 O6 92.3(2) . . ?
N4 Mn3 O6 89.7(2) . . ?
O3 Mn3 O7 94.04(19) . . ?
O4 Mn3 O7 88.36(18) . . ?
N5 Mn3 O7 89.1(2) . . ?
N4 Mn3 O7 88.9(2) . . ?
O6 Mn3 O7 178.04(18) . . ?
C1 O1 Mn1 131.4(4) . . ?
C10 O2 Mn2 133.0(4) . . ?
C19 O3 Mn3 131.4(4) . . ?
Mn2 O4 Mn1 120.0(2) . . ?
Mn2 O4 Mn3 119.1(2) . . ?
Mn1 O4 Mn3 119.3(2) . . ?
C7 N1 N2 108.7(5) . . ?
C7 N1 Mn1 130.5(4) . . ?
N2 N1 Mn1 120.5(4) . . ?
C9 N2 N1 107.5(5) . . ?
C9 N2 Mn2 134.0(5) . . ?
N1 N2 Mn2 118.1(4) . . ?
C16 N3 N4 109.5(5) . . ?
C16 N3 Mn2 130.8(4) . . ?
N4 N3 Mn2 119.7(4) . . ?
C18 N4 N3 107.0(5) . . ?
C18 N4 Mn3 134.4(5) . . ?
N3 N4 Mn3 118.6(4) . . ?
C25 N5 N6 109.5(5) . . ?
C25 N5 Mn3 130.2(4) . . ?
N6 N5 Mn3 120.3(4) . . ?
C27 N6 N5 107.2(5) . . ?
C27 N6 Mn1 133.9(4) . . ?
N5 N6 Mn1 118.5(4) . . ?
O1 C1 C6 117.7(6) . . ?
O1 C1 C2 123.7(6) . . ?
C6 C1 C2 118.6(6) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 C7 119.3(6) . . ?
C1 C2 C7 121.2(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 Br1 119.8(5) . . ?
C5 C4 Br1 119.6(5) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N1 C7 C8 108.8(6) . . ?
N1 C7 C2 121.6(6) . . ?
C8 C7 C2 129.6(6) . . ?
C9 C8 C7 104.4(6) . . ?
C9 C8 H8 127.8 . . ?
C7 C8 H8 127.8 . . ?
N2 C9 C8 110.7(6) . . ?
N2 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
O2 C10 C15 117.0(6) . . ?
O2 C10 C11 122.8(6) . . ?
C15 C10 C11 120.2(6) . . ?
C12 C11 C10 118.2(6) . . ?
C12 C11 C16 119.3(6) . . ?
C10 C11 C16 122.5(6) . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 Br2 120.3(5) . . ?
C14 C13 Br2 119.4(5) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N3 C16 C17 107.7(6) . . ?
N3 C16 C11 121.0(6) . . ?
C17 C16 C11 131.3(6) . . ?
C18 C17 C16 106.0(6) . . ?
C18 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
N4 C18 C17 109.7(6) . . ?
N4 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
O3 C19 C20 117.9(6) . . ?
O3 C19 C24 123.8(6) . . ?
C20 C19 C24 118.3(6) . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 118.5(6) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 Br3 119.2(5) . . ?
C21 C22 Br3 119.5(5) . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.0(6) . . ?
C23 C24 C25 120.1(6) . . ?
C19 C24 C25 120.9(6) . . ?
N5 C25 C26 107.5(6) . . ?
N5 C25 C24 121.8(6) . . ?
C26 C25 C24 130.7(6) . . ?
C27 C26 C25 105.8(6) . . ?
C27 C26 H26 127.1 . . ?
C25 C26 H26 127.1 . . ?
N6 C27 C26 110.0(6) . . ?
N6 C27 H27 125.0 . . ?
C26 C27 H27 125.0 . . ?
N8 N7 Mn1 133.4(5) . . ?
N7 N8 N9 179.8(8) . . ?
N8 N9 Mn2 121.5(5) . 1_565 ?
C28 O5 Mn1 122.0(5) . . ?
C28 O5 H5A 118(6) . . ?
Mn1 O5 H5A 106(6) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O6 Mn3 121.1(4) . . ?
C29 O6 H6A 88(6) . . ?
Mn3 O6 H6A 116(6) . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O7 Mn3 125.7(4) . . ?
C30 O7 H7A 105.6 . . ?
Mn3 O7 H7A 105.6 . . ?
O7 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O8 H8A 109.5 . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9' C32' H32D 109.5 . . ?
O9' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
O9' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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 C4 1.915(6) . ?
Br2 C13 1.903(7) . ?
Br3 C22 1.921(7) . ?
Mn1 O1 1.867(5) . ?
Mn1 O4 1.922(4) . ?
Mn1 N1 1.954(5) . ?
Mn1 N6 2.008(6) . ?
Mn1 O5 2.346(5) . ?
Mn1 N7 2.383(6) . ?
Mn2 O2 1.847(5) . ?
Mn2 O4 1.915(4) . ?
Mn2 N3 1.975(5) . ?
Mn2 N2 2.005(5) . ?
Mn2 N9 2.217(6) 1_545 ?
Mn3 O3 1.869(5) . ?
Mn3 O4 1.935(4) . ?
Mn3 N5 1.964(5) . ?
Mn3 N4 1.999(5) . ?
Mn3 O6 2.294(5) . ?
Mn3 O7 2.310(5) . ?
O1 C1 1.350(8) . ?
O2 C10 1.369(8) . ?
O3 C19 1.343(8) . ?
N1 C7 1.343(8) . ?
N1 N2 1.384(7) . ?
N2 C9 1.336(8) . ?
N3 C16 1.351(8) . ?
N3 N4 1.382(7) . ?
N4 C18 1.356(8) . ?
N5 C25 1.359(8) . ?
N5 N6 1.373(7) . ?
N6 C27 1.348(8) . ?
C1 C6 1.400(9) . ?
C1 C2 1.423(9) . ?
C2 C3 1.398(9) . ?
C2 C7 1.482(9) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(10) . ?
C5 C6 1.392(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.415(9) . ?
C8 C9 1.390(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.412(9) . ?
C10 C11 1.414(9) . ?
C11 C12 1.408(9) . ?
C11 C16 1.473(9) . ?
C12 C13 1.382(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(9) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.407(9) . ?
C17 C18 1.384(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.407(9) . ?
C19 C24 1.430(9) . ?
C20 C21 1.396(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(9) . ?
C23 C24 1.402(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(9) . ?
C25 C26 1.404(9) . ?
C26 C27 1.386(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N7 N8 1.176(8) . ?
N8 N9 1.195(8) . ?
N9 Mn2 2.217(6) 1_565 ?
O5 C28 1.416(10) . ?
O5 H5A 0.79(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O6 C29 1.425(9) . ?
O6 H6A 0.852(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O7 C30 1.454(8) . ?
O7 H7A 0.8500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O8 C31 1.406(11) . ?
O8 H8A 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O9 1.453(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O9' C32' 1.450(10) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 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
O7 H7A O8 0.85 1.88 2.703(9) 161.3 2_645
O8 H8A O6 0.84 1.98 2.795(8) 164.0 2_645
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
O4 Mn1 O1 C1 99(3) . . . . ?
N1 Mn1 O1 C1 14.5(6) . . . . ?
N6 Mn1 O1 C1 -166.4(6) . . . . ?
O5 Mn1 O1 C1 103.1(6) . . . . ?
N7 Mn1 O1 C1 -76.2(6) . . . . ?
O4 Mn2 O2 C10 -74(2) . . . . ?
N3 Mn2 O2 C10 9.4(6) . . . . ?
N2 Mn2 O2 C10 -153.2(6) . . . . ?
N9 Mn2 O2 C10 108.4(6) 1_545 . . . ?
O4 Mn3 O3 C19 -105(5) . . . . ?
N5 Mn3 O3 C19 -19.5(6) . . . . ?
N4 Mn3 O3 C19 158.5(6) . . . . ?
O6 Mn3 O3 C19 -111.8(6) . . . . ?
O7 Mn3 O3 C19 69.5(6) . . . . ?
O2 Mn2 O4 Mn1 -94.2(18) . . . . ?
N3 Mn2 O4 Mn1 -177.6(3) . . . . ?
N2 Mn2 O4 Mn1 -15.0(3) . . . . ?
N9 Mn2 O4 Mn1 83.4(3) 1_545 . . . ?
O2 Mn2 O4 Mn3 100.1(18) . . . . ?
N3 Mn2 O4 Mn3 16.6(3) . . . . ?
N2 Mn2 O4 Mn3 179.2(3) . . . . ?
N9 Mn2 O4 Mn3 -82.4(3) 1_545 . . . ?
O1 Mn1 O4 Mn2 -70(3) . . . . ?
N1 Mn1 O4 Mn2 14.2(3) . . . . ?
N6 Mn1 O4 Mn2 -164.9(3) . . . . ?
O5 Mn1 O4 Mn2 -74.5(3) . . . . ?
N7 Mn1 O4 Mn2 104.9(3) . . . . ?
O1 Mn1 O4 Mn3 95(3) . . . . ?
N1 Mn1 O4 Mn3 179.9(3) . . . . ?
N6 Mn1 O4 Mn3 0.8(3) . . . . ?
O5 Mn1 O4 Mn3 91.2(3) . . . . ?
N7 Mn1 O4 Mn3 -89.4(3) . . . . ?
O3 Mn3 O4 Mn2 -112(5) . . . . ?
N5 Mn3 O4 Mn2 162.6(3) . . . . ?
N4 Mn3 O4 Mn2 -15.4(3) . . . . ?
O6 Mn3 O4 Mn2 -105.1(3) . . . . ?
O7 Mn3 O4 Mn2 73.5(3) . . . . ?
O3 Mn3 O4 Mn1 82(5) . . . . ?
N5 Mn3 O4 Mn1 -3.3(3) . . . . ?
N4 Mn3 O4 Mn1 178.8(3) . . . . ?
O6 Mn3 O4 Mn1 89.0(3) . . . . ?
O7 Mn3 O4 Mn1 -92.4(3) . . . . ?
O1 Mn1 N1 C7 -4.3(6) . . . . ?
O4 Mn1 N1 C7 179.9(6) . . . . ?
N6 Mn1 N1 C7 -63(13) . . . . ?
O5 Mn1 N1 C7 -94.1(6) . . . . ?
N7 Mn1 N1 C7 84.5(6) . . . . ?
O1 Mn1 N1 N2 169.4(4) . . . . ?
O4 Mn1 N1 N2 -6.4(4) . . . . ?
N6 Mn1 N1 N2 111(12) . . . . ?
O5 Mn1 N1 N2 79.6(4) . . . . ?
N7 Mn1 N1 N2 -101.8(5) . . . . ?
C7 N1 N2 C9 -1.2(7) . . . . ?
Mn1 N1 N2 C9 -176.1(4) . . . . ?
C7 N1 N2 Mn2 172.2(4) . . . . ?
Mn1 N1 N2 Mn2 -2.7(6) . . . . ?
O2 Mn2 N2 C9 -4.4(6) . . . . ?
O4 Mn2 N2 C9 -178.5(6) . . . . ?
N3 Mn2 N2 C9 -90.2(9) . . . . ?
N9 Mn2 N2 C9 87.6(6) 1_545 . . . ?
O2 Mn2 N2 N1 -175.7(4) . . . . ?
O4 Mn2 N2 N1 10.2(4) . . . . ?
N3 Mn2 N2 N1 98.5(8) . . . . ?
N9 Mn2 N2 N1 -83.7(4) 1_545 . . . ?
O2 Mn2 N3 C16 -3.2(6) . . . . ?
O4 Mn2 N3 C16 170.8(6) . . . . ?
N2 Mn2 N3 C16 82.6(9) . . . . ?
N9 Mn2 N3 C16 -95.2(6) 1_545 . . . ?
O2 Mn2 N3 N4 174.4(5) . . . . ?
O4 Mn2 N3 N4 -11.6(5) . . . . ?
N2 Mn2 N3 N4 -99.8(8) . . . . ?
N9 Mn2 N3 N4 82.4(5) 1_545 . . . ?
C16 N3 N4 C18 1.0(7) . . . . ?
Mn2 N3 N4 C18 -177.0(4) . . . . ?
C16 N3 N4 Mn3 -178.7(4) . . . . ?
Mn2 N3 N4 Mn3 3.3(6) . . . . ?
O3 Mn3 N4 C18 4.9(6) . . . . ?
O4 Mn3 N4 C18 -172.7(6) . . . . ?
N5 Mn3 N4 C18 79(6) . . . . ?
O6 Mn3 N4 C18 -82.4(6) . . . . ?
O7 Mn3 N4 C18 99.0(6) . . . . ?
O3 Mn3 N4 N3 -175.5(4) . . . . ?
O4 Mn3 N4 N3 6.9(4) . . . . ?
N5 Mn3 N4 N3 -101(6) . . . . ?
O6 Mn3 N4 N3 97.1(4) . . . . ?
O7 Mn3 N4 N3 -81.5(4) . . . . ?
O3 Mn3 N5 C25 9.2(6) . . . . ?
O4 Mn3 N5 C25 -173.2(6) . . . . ?
N4 Mn3 N5 C25 -65(6) . . . . ?
O6 Mn3 N5 C25 96.5(6) . . . . ?
O7 Mn3 N5 C25 -84.9(6) . . . . ?
O3 Mn3 N5 N6 -171.6(5) . . . . ?
O4 Mn3 N5 N6 6.0(5) . . . . ?
N4 Mn3 N5 N6 114(6) . . . . ?
O6 Mn3 N5 N6 -84.3(5) . . . . ?
O7 Mn3 N5 N6 94.3(5) . . . . ?
C25 N5 N6 C27 -1.1(7) . . . . ?
Mn3 N5 N6 C27 179.6(4) . . . . ?
C25 N5 N6 Mn1 172.6(4) . . . . ?
Mn3 N5 N6 Mn1 -6.8(6) . . . . ?
O1 Mn1 N6 C27 -0.7(6) . . . . ?
O4 Mn1 N6 C27 175.1(6) . . . . ?
N1 Mn1 N6 C27 58(13) . . . . ?
O5 Mn1 N6 C27 89.1(6) . . . . ?
N7 Mn1 N6 C27 -89.5(6) . . . . ?
O1 Mn1 N6 N5 -172.3(5) . . . . ?
O4 Mn1 N6 N5 3.5(4) . . . . ?
N1 Mn1 N6 N5 -114(12) . . . . ?
O5 Mn1 N6 N5 -82.5(4) . . . . ?
N7 Mn1 N6 N5 99.0(5) . . . . ?
Mn1 O1 C1 C6 167.5(5) . . . . ?
Mn1 O1 C1 C2 -14.9(10) . . . . ?
O1 C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
O1 C1 C2 C7 0.8(10) . . . . ?
C6 C1 C2 C7 178.4(6) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C7 C2 C3 C4 -178.1(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C2 C3 C4 Br1 177.5(5) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
Br1 C4 C5 C6 -178.1(5) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
O1 C1 C6 C5 177.2(6) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
N2 N1 C7 C8 1.5(7) . . . . ?
Mn1 N1 C7 C8 175.7(4) . . . . ?
N2 N1 C7 C2 -179.5(5) . . . . ?
Mn1 N1 C7 C2 -5.2(9) . . . . ?
C3 C2 C7 N1 -172.9(6) . . . . ?
C1 C2 C7 N1 8.7(9) . . . . ?
C3 C2 C7 C8 6.0(10) . . . . ?
C1 C2 C7 C8 -172.5(7) . . . . ?
N1 C7 C8 C9 -1.1(7) . . . . ?
C2 C7 C8 C9 179.9(6) . . . . ?
N1 N2 C9 C8 0.5(7) . . . . ?
Mn2 N2 C9 C8 -171.5(5) . . . . ?
C7 C8 C9 N2 0.4(7) . . . . ?
Mn2 O2 C10 C15 170.4(4) . . . . ?
Mn2 O2 C10 C11 -10.3(9) . . . . ?
O2 C10 C11 C12 -179.3(6) . . . . ?
C15 C10 C11 C12 -0.1(9) . . . . ?
O2 C10 C11 C16 2.0(10) . . . . ?
C15 C10 C11 C16 -178.8(6) . . . . ?
C10 C11 C12 C13 1.7(10) . . . . ?
C16 C11 C12 C13 -179.6(6) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C11 C12 C13 Br2 178.8(5) . . . . ?
C12 C13 C14 C15 -1.9(10) . . . . ?
Br2 C13 C14 C15 178.6(5) . . . . ?
C13 C14 C15 C10 3.5(10) . . . . ?
O2 C10 C15 C14 176.8(6) . . . . ?
C11 C10 C15 C14 -2.5(10) . . . . ?
N4 N3 C16 C17 -0.8(7) . . . . ?
Mn2 N3 C16 C17 177.0(5) . . . . ?
N4 N3 C16 C11 -179.7(5) . . . . ?
Mn2 N3 C16 C11 -1.9(9) . . . . ?
C12 C11 C16 N3 -175.1(6) . . . . ?
C10 C11 C16 N3 3.5(10) . . . . ?
C12 C11 C16 C17 6.4(11) . . . . ?
C10 C11 C16 C17 -175.0(7) . . . . ?
N3 C16 C17 C18 0.3(7) . . . . ?
C11 C16 C17 C18 179.0(7) . . . . ?
N3 N4 C18 C17 -0.8(7) . . . . ?
Mn3 N4 C18 C17 178.8(5) . . . . ?
C16 C17 C18 N4 0.3(8) . . . . ?
Mn3 O3 C19 C20 -162.8(5) . . . . ?
Mn3 O3 C19 C24 19.5(10) . . . . ?
O3 C19 C20 C21 -179.4(6) . . . . ?
C24 C19 C20 C21 -1.6(10) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C20 C21 C22 Br3 -176.2(5) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
Br3 C22 C23 C24 175.8(5) . . . . ?
C22 C23 C24 C19 -0.3(9) . . . . ?
C22 C23 C24 C25 -179.0(6) . . . . ?
O3 C19 C24 C23 178.8(6) . . . . ?
C20 C19 C24 C23 1.1(9) . . . . ?
O3 C19 C24 C25 -2.5(10) . . . . ?
C20 C19 C24 C25 179.8(6) . . . . ?
N6 N5 C25 C26 1.1(7) . . . . ?
Mn3 N5 C25 C26 -179.6(4) . . . . ?
N6 N5 C25 C24 -178.3(5) . . . . ?
Mn3 N5 C25 C24 1.0(9) . . . . ?
C23 C24 C25 N5 171.6(6) . . . . ?
C19 C24 C25 N5 -7.0(9) . . . . ?
C23 C24 C25 C26 -7.5(11) . . . . ?
C19 C24 C25 C26 173.8(7) . . . . ?
N5 C25 C26 C27 -0.7(7) . . . . ?
C24 C25 C26 C27 178.6(7) . . . . ?
N5 N6 C27 C26 0.6(7) . . . . ?
Mn1 N6 C27 C26 -171.6(5) . . . . ?
C25 C26 C27 N6 0.0(8) . . . . ?
O1 Mn1 N7 N8 -29.3(7) . . . . ?
O4 Mn1 N7 N8 151.0(7) . . . . ?
N1 Mn1 N7 N8 -119.0(7) . . . . ?
N6 Mn1 N7 N8 60.4(7) . . . . ?
O5 Mn1 N7 N8 -53(8) . . . . ?
Mn1 N7 N8 N9 -119(100) . . . . ?
N7 N8 N9 Mn2 -64(100) . . . 1_565 ?
O1 Mn1 O5 C28 -35.6(7) . . . . ?
O4 Mn1 O5 C28 144.1(7) . . . . ?
N1 Mn1 O5 C28 54.1(7) . . . . ?
N6 Mn1 O5 C28 -125.4(7) . . . . ?
N7 Mn1 O5 C28 -12(8) . . . . ?
O3 Mn3 O6 C29 -141.6(5) . . . . ?
O4 Mn3 O6 C29 38.6(5) . . . . ?
N5 Mn3 O6 C29 129.6(5) . . . . ?
N4 Mn3 O6 C29 -51.1(5) . . . . ?
O7 Mn3 O6 C29 -6(6) . . . . ?
O3 Mn3 O7 C30 -66.3(5) . . . . ?
O4 Mn3 O7 C30 113.5(5) . . . . ?
N5 Mn3 O7 C30 22.6(5) . . . . ?
N4 Mn3 O7 C30 -156.7(5) . . . . ?
O6 Mn3 O7 C30 158(5) . . . . ?
