#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207081.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_7207081
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C56 H52 Mn3 N4 O12'
_chemical_formula_sum            'C56 H52 Mn3 N4 O12'
_chemical_formula_weight         1137.84
_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                 101.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.845(2)
_cell_length_b                   23.329(5)
_cell_length_c                   22.778(5)
_cell_measurement_reflns_used    18780
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      6.04
_cell_volume                     5126(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation,1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       'omega scan'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41496
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Tompa_analytical (Rigaku Corporation, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0467
_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)+(0.0763P)²+2.9366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                7455
_reflns_number_total             11645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           MnBpy-[Mn3(tbip)3(bpy)2]n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5125.5(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207081
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 0.15797(5) 0.35640(2) 0.25329(2) 0.01788(14) Uani 1 1 d . . .
Mn2 Mn 0.22943(5) 0.25276(2) 0.35162(2) 0.01716(13) Uani 1 1 d . . .
Mn3 Mn 0.30115(5) 0.14195(2) 0.44705(2) 0.01799(13) Uani 1 1 d . . .
O1 O 0.1600(3) 0.28761(10) 0.19556(11) 0.0281(6) Uani 1 1 d . . .
O2 O 0.2120(2) 0.21302(10) 0.25806(10) 0.0245(5) Uani 1 1 d . . .
O3 O 0.2540(2) 0.21221(10) -0.05484(10) 0.0236(5) Uani 1 1 d . . .
O4 O 0.3003(3) 0.28935(10) 0.00527(11) 0.0261(6) Uani 1 1 d . . .
O5 O 0.0531(2) 0.31187(10) 0.32714(11) 0.0257(6) Uani 1 1 d . . .
O6 O -0.0748(2) 0.36282(11) 0.25532(12) 0.0302(6) Uani 1 1 d . . .
O7 O -0.5936(2) 0.37468(11) 0.25394(12) 0.0320(6) Uani 1 1 d . . .
O8 O -0.6673(2) 0.32797(9) 0.32589(11) 0.0217(5) Uani 1 1 d . . .
O9 O 0.4027(2) 0.19412(12) 0.37388(12) 0.0315(6) Uani 1 1 d . . .
O10 O 0.5306(2) 0.14336(10) 0.44532(12) 0.0273(6) Uani 1 1 d . . .
O11 O 1.0485(2) 0.13104(10) 0.44798(11) 0.0270(6) Uani 1 1 d . . .
O12 O 1.1277(2) 0.17630(9) 0.37666(11) 0.0210(5) Uani 1 1 d . . .
N1 N 0.1648(3) 0.44476(12) 0.29386(14) 0.0257(7) Uani 1 1 d . . .
N2 N 0.1016(3) 0.41710(11) 0.17740(12) 0.0185(6) Uani 1 1 d . . .
N4 N 0.2872(3) 0.05272(12) 0.40656(13) 0.0222(6) Uani 1 1 d . . .
N13 N 0.3456(3) 0.08025(11) 0.52325(13) 0.0193(6) Uani 1 1 d . . .
C1 C 0.2233(3) 0.20191(14) 0.15350(15) 0.0186(7) Uani 1 1 d . . .
C2 C 0.2358(3) 0.23140(14) 0.10167(15) 0.0185(7) Uani 1 1 d . . .
H2A H 0.2275 0.2720 0.1007 0.022 Uiso 1 1 calc R . .
C3 C 0.2602(3) 0.20258(14) 0.05111(15) 0.0193(7) Uani 1 1 d . . .
C4 C 0.2740(3) 0.14281(14) 0.05313(16) 0.0217(7) Uani 1 1 d . . .
H4A H 0.2890 0.1229 0.0186 0.026 Uiso 1 1 calc R . .
C5 C 0.2661(3) 0.11173(14) 0.10527(16) 0.0224(7) Uani 1 1 d . . .
C6 C 0.2397(3) 0.14214(14) 0.15453(16) 0.0215(7) Uani 1 1 d . . .
H6A H 0.2327 0.1217 0.1899 0.026 Uiso 1 1 calc R . .
C7 C 0.1969(3) 0.23610(14) 0.20744(15) 0.0194(7) Uani 1 1 d . . .
C8 C 0.2724(3) 0.23674(14) -0.00464(16) 0.0191(7) Uani 1 1 d . . .
C9 C 0.2859(4) 0.04593(16) 0.10515(19) 0.0347(9) Uani 1 1 d . . .
C10 C 0.1682(5) 0.01925(18) 0.0590(2) 0.0501(12) Uani 1 1 d . . .
H10A H 0.0790 0.0288 0.0694 0.075 Uiso 1 1 calc R . .
H10B H 0.1796 -0.0225 0.0589 0.075 Uiso 1 1 calc R . .
H10C H 0.1708 0.0344 0.0191 0.075 Uiso 1 1 calc R . .
C11 C 0.2846(6) 0.01916(17) 0.1663(2) 0.0504(13) Uani 1 1 d . . .
H11A H 0.1950 0.0267 0.1774 0.076 Uiso 1 1 calc R . .
H11B H 0.3590 0.0359 0.1965 0.076 Uiso 1 1 calc R . .
H11C H 0.2987 -0.0223 0.1643 0.076 Uiso 1 1 calc R . .
C12 C 0.4257(5) 0.03164(18) 0.0873(2) 0.0520(13) Uani 1 1 d . . .
H12A H 0.5014 0.0501 0.1154 0.078 Uiso 1 1 calc R . .
H12B H 0.4245 0.0457 0.0466 0.078 Uiso 1 1 calc R . .
H12C H 0.4396 -0.0100 0.0885 0.078 Uiso 1 1 calc R . .
C13 C -0.1778(3) 0.33608(13) 0.33806(16) 0.0188(7) Uani 1 1 d . . .
C14 C -0.3114(3) 0.35031(14) 0.30814(16) 0.0207(7) Uani 1 1 d . . .
H14A H -0.3266 0.3650 0.2685 0.025 Uiso 1 1 calc R . .
C15 C -0.4225(3) 0.34278(14) 0.33684(15) 0.0183(7) Uani 1 1 d . . .
C16 C -0.3975(3) 0.32661(14) 0.39718(16) 0.0220(7) Uani 1 1 d . . .
H16A H -0.4736 0.3222 0.4167 0.026 Uiso 1 1 calc R . .
C17 C -0.2627(3) 0.31680(15) 0.42955(15) 0.0212(7) Uani 1 1 d . A .
C18 C -0.1546(3) 0.31993(14) 0.39787(16) 0.0215(7) Uani 1 1 d . . .
H18A H -0.0630 0.3107 0.4179 0.026 Uiso 1 1 calc R . .
C19 C -0.0610(3) 0.33720(14) 0.30482(16) 0.0203(7) Uani 1 1 d . . .
C20 C -0.5685(3) 0.34935(14) 0.30268(16) 0.0210(7) Uani 1 1 d . . .
C21 C -0.2359(4) 0.30552(16) 0.49667(17) 0.0299(8) Uani 1 1 d D . .
C22 C -0.3464(15) 0.2655(5) 0.5129(8) 0.033(3) Uani 0.50 1 d PDU A 1
H22A H -0.4388 0.2798 0.4947 0.049 Uiso 0.50 1 calc PR A 1
H22B H -0.3367 0.2642 0.5565 0.049 Uiso 0.50 1 calc PR A 1
H22C H -0.3342 0.2269 0.4978 0.049 Uiso 0.50 1 calc PR A 1
C23 C -0.2553(13) 0.3659(4) 0.5244(5) 0.050(3) Uani 0.50 1 d PDU A 1
H23A H -0.3494 0.3799 0.5086 0.075 Uiso 0.50 1 calc PR A 1
H23B H -0.1878 0.3928 0.5137 0.075 Uiso 0.50 1 calc PR A 1
H23C H -0.2408 0.3626 0.5681 0.075 Uiso 0.50 1 calc PR A 1
C24 C -0.0911(9) 0.2848(5) 0.5219(5) 0.048(3) Uani 0.50 1 d PDU A 1
H24A H -0.0821 0.2765 0.5646 0.072 Uiso 0.50 1 calc PR A 1
H24B H -0.0243 0.3145 0.5166 0.072 Uiso 0.50 1 calc PR A 1
H24C H -0.0727 0.2499 0.5008 0.072 Uiso 0.50 1 calc PR A 1
C22' C -0.3635(14) 0.2835(6) 0.5177(8) 0.039(4) Uani 0.50 1 d PDU A 2
H22D H -0.4308 0.3147 0.5162 0.058 Uiso 0.50 1 calc PR A 2
H22E H -0.3366 0.2694 0.5589 0.058 Uiso 0.50 1 calc PR A 2
H22F H -0.4054 0.2522 0.4915 0.058 Uiso 0.50 1 calc PR A 2
C23' C -0.1779(14) 0.3585(5) 0.5303(6) 0.058(3) Uani 0.50 1 d PDU A 2
H23D H -0.2418 0.3906 0.5188 0.087 Uiso 0.50 1 calc PR A 2
H23E H -0.0878 0.3677 0.5206 0.087 Uiso 0.50 1 calc PR A 2
H23F H -0.1663 0.3516 0.5735 0.087 Uiso 0.50 1 calc PR A 2
C24' C -0.1252(10) 0.2562(4) 0.5139(5) 0.042(3) Uani 0.50 1 d PDU A 2
H24D H -0.1641 0.2200 0.4964 0.063 Uiso 0.50 1 calc PR A 2
H24E H -0.1006 0.2526 0.5576 0.063 Uiso 0.50 1 calc PR A 2
H24F H -0.0420 0.2656 0.4983 0.063 Uiso 0.50 1 calc PR A 2
C25 C 0.6374(3) 0.17614(13) 0.36559(16) 0.0192(7) Uani 1 1 d . . .
C26 C 0.7711(3) 0.16307(14) 0.39615(16) 0.0214(7) Uani 1 1 d . . .
H26A H 0.7865 0.1494 0.4362 0.026 Uiso 1 1 calc R . .
C27 C 0.8813(3) 0.17027(13) 0.36732(16) 0.0194(7) Uani 1 1 d . . .
C28 C 0.8577(3) 0.18777(14) 0.30736(16) 0.0208(7) Uani 1 1 d . . .
H28A H 0.9343 0.1930 0.2884 0.025 Uiso 1 1 calc R . .
C29 C 0.7240(3) 0.19772(14) 0.27497(16) 0.0212(7) Uani 1 1 d . . .
C30 C 0.6145(3) 0.19341(14) 0.30608(17) 0.0244(8) Uani 1 1 d . . .
H30A H 0.5230 0.2025 0.2859 0.029 Uiso 1 1 calc R . .
C31 C 0.5169(3) 0.17124(14) 0.39700(17) 0.0220(7) Uani 1 1 d . . .
C32 C 1.0272(3) 0.15878(14) 0.40024(16) 0.0201(7) Uani 1 1 d . . .
C33 C 0.6937(4) 0.20886(16) 0.20709(16) 0.0279(8) Uani 1 1 d . . .
C34 C 0.6197(4) 0.15501(17) 0.17752(18) 0.0347(9) Uani 1 1 d . . .
H34A H 0.6765 0.1211 0.1907 0.052 Uiso 1 1 calc R . .
H34B H 0.6058 0.1585 0.1339 0.052 Uiso 1 1 calc R . .
H34C H 0.5296 0.1511 0.1892 0.052 Uiso 1 1 calc R . .
C35 C 0.8281(4) 0.21912(19) 0.18443(18) 0.0367(10) Uani 1 1 d . . .
H35A H 0.8865 0.1848 0.1916 0.055 Uiso 1 1 calc R . .
H35B H 0.8778 0.2518 0.2058 0.055 Uiso 1 1 calc R . .
H35C H 0.8059 0.2273 0.1414 0.055 Uiso 1 1 calc R . .
C36 C 0.5980(4) 0.26097(18) 0.18963(18) 0.0372(10) Uani 1 1 d . . .
H36A H 0.6492 0.2962 0.2027 0.056 Uiso 1 1 calc R . .
H36B H 0.5179 0.2580 0.2090 0.056 Uiso 1 1 calc R . .
H36C H 0.5660 0.2618 0.1460 0.056 Uiso 1 1 calc R . .
C37 C 0.1865(4) 0.45510(16) 0.35241(16) 0.0305(9) Uani 1 1 d . . .
H37A H 0.2216 0.4249 0.3791 0.037 Uiso 1 1 calc R . .
C38 C 0.1607(4) 0.50733(17) 0.37643(19) 0.0388(10) Uani 1 1 d . . .
H38A H 0.1780 0.5132 0.4185 0.047 Uiso 1 1 calc R . .
C39 C 0.1088(5) 0.55093(17) 0.3371(2) 0.0426(11) Uani 1 1 d . . .
H39A H 0.0878 0.5872 0.3521 0.051 Uiso 1 1 calc R . .
C40 C 0.0875(4) 0.54182(15) 0.27597(19) 0.0335(9) Uani 1 1 d . . .
H40A H 0.0529 0.5717 0.2487 0.040 Uiso 1 1 calc R . .
C41 C 0.1178(3) 0.48777(14) 0.25502(17) 0.0244(8) Uani 1 1 d . . .
C42 C 0.0961(3) 0.47331(14) 0.19046(16) 0.0218(7) Uani 1 1 d . . .
C43 C 0.0692(4) 0.51434(15) 0.14533(17) 0.0273(8) Uani 1 1 d . . .
H43A H 0.0696 0.5539 0.1551 0.033 Uiso 1 1 calc R . .
C44 C 0.0417(4) 0.49699(16) 0.08588(17) 0.0284(8) Uani 1 1 d . . .
H44A H 0.0218 0.5245 0.0546 0.034 Uiso 1 1 calc R . .
C45 C 0.0438(3) 0.43896(15) 0.07270(17) 0.0261(8) Uani 1 1 d . . .
H45A H 0.0240 0.4259 0.0324 0.031 Uiso 1 1 calc R . .
C46 C 0.0754(3) 0.40043(15) 0.12007(15) 0.0219(7) Uani 1 1 d . . .
H46A H 0.0786 0.3607 0.1114 0.026 Uiso 1 1 calc R . .
C47 C 0.3761(3) 0.09664(16) 0.58092(16) 0.0243(8) Uani 1 1 d . . .
H47A H 0.3817 0.1365 0.5897 0.029 Uiso 1 1 calc R . .
C48 C 0.3998(4) 0.05811(16) 0.62839(17) 0.0286(8) Uani 1 1 d . . .
H48A H 0.4211 0.0712 0.6687 0.034 Uiso 1 1 calc R . .
C49 C 0.3915(4) -0.00005(16) 0.61517(18) 0.0316(9) Uani 1 1 d . . .
H49A H 0.4071 -0.0276 0.6465 0.038 Uiso 1 1 calc R . .
C50 C 0.3599(4) -0.01777(16) 0.55558(17) 0.0273(8) Uani 1 1 d . . .
H50A H 0.3534 -0.0574 0.5458 0.033 Uiso 1 1 calc R . .
C51 C 0.3383(3) 0.02358(14) 0.51071(16) 0.0208(7) Uani 1 1 d . . .
C52 C 0.3060(3) 0.00812(14) 0.44575(17) 0.0221(7) Uani 1 1 d . . .
C53 C 0.2940(4) -0.04864(16) 0.42546(19) 0.0308(9) Uani 1 1 d . . .
H53A H 0.3072 -0.0795 0.4532 0.037 Uiso 1 1 calc R . .
C54 C 0.2624(4) -0.05944(17) 0.36392(19) 0.0327(9) Uani 1 1 d . . .
H54A H 0.2532 -0.0977 0.3493 0.039 Uiso 1 1 calc R . .
C55 C 0.2448(4) -0.01391(18) 0.3249(2) 0.0359(10) Uani 1 1 d . . .
H55A H 0.2232 -0.0201 0.2828 0.043 Uiso 1 1 calc R . .
C56 C 0.2591(4) 0.04143(16) 0.34798(16) 0.0270(8) Uani 1 1 d . . .
H56A H 0.2483 0.0727 0.3207 0.032 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 0.0033 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'
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
O1 Mn1 N2 91.87(10) . .
O1 Mn1 O8 97.79(9) . 1_655
N2 Mn1 O8 143.30(9) . 1_655
O1 Mn1 N1 164.27(11) . .
N2 Mn1 N1 73.61(11) . .
O8 Mn1 N1 90.72(9) 1_655 .
O1 Mn1 O6 101.45(10) . .
N2 Mn1 O6 83.07(10) . .
O8 Mn1 O6 128.70(9) 1_655 .
N1 Mn1 O6 83.14(10) . .
O1 Mn1 O5 99.83(9) . .
N2 Mn1 O5 138.84(9) . .
O8 Mn1 O5 74.11(8) 1_655 .
N1 Mn1 O5 95.21(10) . .
O6 Mn1 O5 56.02(9) . .
O1 Mn1 O7 90.12(10) . 1_655
N2 Mn1 O7 89.29(9) . 1_655
O8 Mn1 O7 55.55(8) 1_655 1_655
N1 Mn1 O7 83.79(10) . 1_655
O6 Mn1 O7 166.30(9) . 1_655
O5 Mn1 O7 129.60(8) . 1_655
O9 Mn2 O8 100.63(9) . 1_655
O9 Mn2 O12 78.65(9) . 1_455
O8 Mn2 O12 179.03(9) 1_655 1_455
O9 Mn2 O5 178.87(10) . .
O8 Mn2 O5 79.22(9) 1_655 .
O12 Mn2 O5 101.48(9) 1_455 .
O9 Mn2 O3 94.44(10) . 4_566
O8 Mn2 O3 89.70(9) 1_655 4_566
O12 Mn2 O3 91.00(9) 1_455 4_566
O5 Mn2 O3 86.68(9) . 4_566
O9 Mn2 O2 82.62(9) . .
O8 Mn2 O2 91.60(9) 1_655 .
O12 Mn2 O2 87.67(9) 1_455 .
O5 Mn2 O2 96.26(9) . .
O3 Mn2 O2 176.96(8) 4_566 .
O4 Mn3 N13 91.51(10) 4_566 .
O4 Mn3 O12 94.64(9) 4_566 1_455
N13 Mn3 O12 142.17(9) . 1_455
O4 Mn3 O10 97.51(10) 4_566 .
N13 Mn3 O10 88.95(10) . .
O12 Mn3 O10 126.93(9) 1_455 .
O4 Mn3 N4 163.24(10) 4_566 .
N13 Mn3 N4 73.19(10) . .
O12 Mn3 N4 93.53(9) 1_455 .
O10 Mn3 N4 89.19(9) . .
O4 Mn3 O9 96.07(9) 4_566 .
N13 Mn3 O9 144.30(9) . .
O12 Mn3 O9 71.95(8) 1_455 .
O10 Mn3 O9 55.51(9) . .
N4 Mn3 O9 100.37(10) . .
O4 Mn3 O11 86.70(9) 4_566 1_455
N13 Mn3 O11 88.20(9) . 1_455
O12 Mn3 O11 55.06(8) 1_455 1_455
O10 Mn3 O11 174.97(8) . 1_455
N4 Mn3 O11 86.02(9) . 1_455
O9 Mn3 O11 126.96(8) . 1_455
C7 O1 Mn1 129.4(2) . .
C7 O2 Mn2 130.7(2) . .
C8 O3 Mn2 131.6(2) . 4_565
C8 O4 Mn3 131.3(2) . 4_565
C19 O5 Mn2 167.1(2) . .
C19 O5 Mn1 89.3(2) . .
Mn2 O5 Mn1 91.19(9) . .
C19 O6 Mn1 93.3(2) . .
C20 O7 Mn1 86.7(2) . 1_455
C20 O8 Mn2 148.5(2) . 1_455
C20 O8 Mn1 96.5(2) . 1_455
Mn2 O8 Mn1 96.15(8) 1_455 1_455
C31 O9 Mn2 163.7(2) . .
C31 O9 Mn3 87.5(2) . .
Mn2 O9 Mn3 93.66(9) . .
C31 O10 Mn3 95.1(2) . .
C32 O11 Mn3 86.2(2) . 1_655
C32 O12 Mn2 143.5(2) . 1_655
C32 O12 Mn3 97.3(2) . 1_655
Mn2 O12 Mn3 98.97(8) 1_655 1_655
C37 N1 C41 119.0(3) . .
C37 N1 Mn1 124.2(2) . .
C41 N1 Mn1 115.5(2) . .
C46 N2 C42 119.3(3) . .
C46 N2 Mn1 123.0(2) . .
C42 N2 Mn1 117.6(2) . .
C56 N4 C52 118.7(3) . .
C56 N4 Mn3 124.8(2) . .
C52 N4 Mn3 116.5(2) . .
C47 N13 C51 118.5(3) . .
C47 N13 Mn3 123.2(2) . .
C51 N13 Mn3 118.2(2) . .
C2 C1 C6 118.4(3) . .
C2 C1 C7 118.8(3) . .
C6 C1 C7 122.8(3) . .
C1 C2 C3 121.4(3) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C2 C3 C4 118.9(3) . .
C2 C3 C8 119.4(3) . .
C4 C3 C8 121.7(3) . .
C3 C4 C5 121.3(3) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 117.9(3) . .
C6 C5 C9 123.4(3) . .
C4 C5 C9 118.8(3) . .
C5 C6 C1 122.1(3) . .
C5 C6 H6A 119.0 . .
C1 C6 H6A 119.0 . .
O2 C7 O1 125.4(3) . .
O2 C7 C1 120.4(3) . .
O1 C7 C1 114.2(3) . .
O3 C8 O4 126.1(3) . .
O3 C8 C3 119.9(3) . .
O4 C8 C3 114.1(3) . .
C11 C9 C10 108.4(4) . .
C11 C9 C5 112.3(3) . .
C10 C9 C5 109.0(3) . .
C11 C9 C12 108.8(4) . .
C10 C9 C12 108.8(4) . .
C5 C9 C12 109.5(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 119.9(3) . .
C18 C13 C19 120.6(3) . .
C14 C13 C19 119.5(3) . .
C15 C14 C13 119.5(3) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 119.7(3) . .
C14 C15 C20 120.3(3) . .
C16 C15 C20 120.0(3) . .
C15 C16 C17 121.5(3) . .
C15 C16 H16A 119.3 . .
C17 C16 H16A 119.3 . .
C16 C17 C18 117.2(3) . .
C16 C17 C21 120.8(3) . .
C18 C17 C21 122.0(3) . .
C13 C18 C17 121.8(3) . .
C13 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
O6 C19 O5 120.2(3) . .
O6 C19 C13 120.3(3) . .
O5 C19 C13 119.5(3) . .
O7 C20 O8 121.2(3) . .
O7 C20 C15 120.8(3) . .
O8 C20 C15 118.0(3) . .
C24 C21 C23' 80.5(7) . .
C24 C21 C22' 123.4(8) . .
C23' C21 C22' 111.7(9) . .
C24 C21 C17 113.5(5) . .
C23' C21 C17 110.0(6) . .
C22' C21 C17 112.8(7) . .
C24 C21 C22 112.0(8) . .
C23' C21 C22 126.3(9) . .
C17 C21 C22 111.0(8) . .
C24 C21 C23 108.4(7) . .
C22' C21 C23 90.1(7) . .
C17 C21 C23 103.8(5) . .
C22 C21 C23 107.5(7) . .
C23' C21 C24' 107.3(7) . .
C22' C21 C24' 104.4(8) . .
C17 C21 C24' 110.3(5) . .
C22 C21 C24' 89.1(7) . .
C23 C21 C24' 133.4(6) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C30 C25 C26 120.2(3) . .
C30 C25 C31 119.7(3) . .
C26 C25 C31 120.0(3) . .
C27 C26 C25 119.1(3) . .
C27 C26 H26A 120.4 . .
C25 C26 H26A 120.4 . .
C26 C27 C28 120.3(3) . .
C26 C27 C32 120.1(3) . .
C28 C27 C32 119.6(3) . .
C29 C28 C27 121.3(3) . .
C29 C28 H28A 119.3 . .
C27 C28 H28A 119.3 . .
C28 C29 C30 117.3(3) . .
C28 C29 C33 122.2(3) . .
C30 C29 C33 120.3(3) . .
C25 C30 C29 121.4(3) . .
C25 C30 H30A 119.3 . .
C29 C30 H30A 119.3 . .
O9 C31 O10 120.9(3) . .
O9 C31 C25 119.3(3) . .
O10 C31 C25 119.7(3) . .
O11 C32 O12 121.4(3) . .
O11 C32 C27 120.3(3) . .
O12 C32 C27 118.3(3) . .
C35 C33 C29 111.0(3) . .
C35 C33 C34 110.2(3) . .
C29 C33 C34 106.4(3) . .
C35 C33 C36 108.3(3) . .
C29 C33 C36 112.2(3) . .
C34 C33 C36 108.6(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C38 123.5(4) . .
N1 C37 H37A 118.2 . .
C38 C37 H37A 118.2 . .
C37 C38 C39 117.7(4) . .
C37 C38 H38A 121.1 . .
C39 C38 H38A 121.1 . .
C40 C39 C38 120.1(4) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 118.8(4) . .
C39 C40 H40A 120.6 . .
C41 C40 H40A 120.6 . .
N1 C41 C40 120.8(4) . .
N1 C41 C42 116.2(3) . .
C40 C41 C42 123.0(3) . .
N2 C42 C43 121.1(3) . .
N2 C42 C41 115.9(3) . .
C43 C42 C41 123.0(3) . .
C44 C43 C42 119.5(3) . .
C44 C43 H43A 120.3 . .
C42 C43 H43A 120.3 . .
C43 C44 C45 119.2(3) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C44 C45 C46 118.2(3) . .
C44 C45 H45A 120.9 . .
C46 C45 H45A 120.9 . .
N2 C46 C45 122.6(3) . .
N2 C46 H46A 118.7 . .
C45 C46 H46A 118.7 . .
N13 C47 C48 123.1(3) . .
N13 C47 H47A 118.4 . .
C48 C47 H47A 118.4 . .
C47 C48 C49 118.0(4) . .
C47 C48 H48A 121.0 . .
C49 C48 H48A 121.0 . .
C48 C49 C50 119.6(3) . .
C48 C49 H49A 120.2 . .
C50 C49 H49A 120.2 . .
C51 C50 C49 118.8(3) . .
C51 C50 H50A 120.6 . .
C49 C50 H50A 120.6 . .
N13 C51 C50 122.0(3) . .
N13 C51 C52 115.9(3) . .
C50 C51 C52 122.1(3) . .
N4 C52 C53 121.1(3) . .
N4 C52 C51 116.1(3) . .
C53 C52 C51 122.9(3) . .
C54 C53 C52 119.3(4) . .
C54 C53 H53A 120.4 . .
C52 C53 H53A 120.4 . .
C55 C54 C53 118.9(4) . .
C55 C54 H54A 120.5 . .
C53 C54 H54A 120.5 . .
C54 C55 C56 118.9(4) . .
C54 C55 H55A 120.6 . .
C56 C55 H55A 120.6 . .
N4 C56 C55 123.2(4) . .
N4 C56 H56A 118.4 . .
C55 C56 H56A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.077(2) .
Mn1 N2 2.218(3) .
Mn1 O8 2.235(2) 1_655
Mn1 N1 2.255(3) .
Mn1 O6 2.306(2) .
Mn1 O5 2.381(3) .
Mn1 O7 2.480(3) 1_655
Mn2 O9 2.166(2) .
Mn2 O8 2.167(2) 1_655
Mn2 O12 2.177(2) 1_455
Mn2 O5 2.200(2) .
Mn2 O3 2.249(2) 4_566
Mn2 O2 2.299(2) .
Mn3 O4 2.081(2) 4_566
Mn3 N13 2.230(3) .
Mn3 O12 2.243(2) 1_455
Mn3 O10 2.268(2) .
Mn3 N4 2.270(3) .
Mn3 O9 2.434(3) .
Mn3 O11 2.505(2) 1_455
O1 C7 1.269(4) .
O2 C7 1.254(4) .
O3 C8 1.259(4) .
O3 Mn2 2.249(2) 4_565
O4 C8 1.268(4) .
O4 Mn3 2.081(2) 4_565
O5 C19 1.281(4) .
O6 C19 1.259(4) .
O7 C20 1.238(4) .
O7 Mn1 2.480(2) 1_455
O8 C20 1.296(4) .
O8 Mn2 2.167(2) 1_455
O8 Mn1 2.235(2) 1_455
O9 C31 1.260(4) .
O10 C31 1.262(4) .
O11 C32 1.247(4) .
O11 Mn3 2.505(2) 1_655
O12 C32 1.284(4) .
O12 Mn2 2.177(2) 1_655
O12 Mn3 2.243(2) 1_655
N1 C37 1.330(5) .
N1 C41 1.356(4) .
N2 C46 1.337(4) .
N2 C42 1.348(4) .
N4 C56 1.334(4) .
N4 C52 1.359(4) .
N13 C47 1.343(4) .
N13 C51 1.351(4) .
C1 C2 1.393(5) .
C1 C6 1.403(4) .
C1 C7 1.530(5) .
C2 C3 1.396(5) .
C2 H2A 0.9500 .
C3 C4 1.401(4) .
C3 C8 1.524(5) .
C4 C5 1.407(5) .
C4 H4A 0.9500 .
C5 C6 1.395(5) .
C5 C9 1.547(5) .
C6 H6A 0.9500 .
C9 C11 1.530(6) .
C9 C10 1.533(6) .
C9 C12 1.547(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.388(5) .
C13 C14 1.396(4) .
C13 C19 1.498(5) .
C14 C15 1.393(5) .
C14 H14A 0.9500 .
C15 C16 1.399(5) .
C15 C20 1.499(4) .
C16 C17 1.402(4) .
C16 H16A 0.9500 .
C17 C18 1.402(5) .
C17 C21 1.521(5) .
C18 H18A 0.9500 .
C21 C24 1.506(9) .
C21 C23' 1.504(9) .
C21 C22' 1.521(11) .
C21 C22 1.534(10) .
C21 C23 1.570(10) .
C21 C24' 1.579(9) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25 C30 1.389(5) .
C25 C26 1.394(4) .
C25 C31 1.508(5) .
C26 C27 1.386(5) .
C26 H26A 0.9500 .
C27 C28 1.400(5) .
C27 C32 1.506(4) .
C28 C29 1.394(4) .
C28 H28A 0.9500 .
C29 C30 1.406(5) .
C29 C33 1.537(5) .
C30 H30A 0.9500 .
C33 C35 1.532(5) .
C33 C34 1.538(5) .
C33 C36 1.541(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.380(5) .
C37 H37A 0.9500 .
C38 C39 1.384(6) .
C38 H38A 0.9500 .
C39 C40 1.382(6) .
C39 H39A 0.9500 .
C40 C41 1.401(5) .
C40 H40A 0.9500 .
C41 C42 1.482(5) .
C42 C43 1.391(5) .
C43 C44 1.387(5) .
C43 H43A 0.9500 .
C44 C45 1.388(5) .
C44 H44A 0.9500 .
C45 C46 1.391(5) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C48 1.389(5) .
C47 H47A 0.9500 .
C48 C49 1.389(5) .
C48 H48A 0.9500 .
C49 C50 1.393(5) .
C49 H49A 0.9500 .
C50 C51 1.390(5) .
C50 H50A 0.9500 .
C51 C52 1.494(5) .
C52 C53 1.400(5) .
C53 C54 1.397(6) .
C53 H53A 0.9500 .
C54 C55 1.374(6) .
C54 H54A 0.9500 .
C55 C56 1.390(5) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
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
N2 Mn1 O1 C7 173.4(3) .
O8 Mn1 O1 C7 28.9(3) 1_655
N1 Mn1 O1 C7 151.1(4) .
O6 Mn1 O1 C7 -103.3(3) .
O5 Mn1 O1 C7 -46.2(3) .
O7 Mn1 O1 C7 84.1(3) 1_655
O9 Mn2 O2 C7 -133.0(3) .
O8 Mn2 O2 C7 -32.5(3) 1_655
O12 Mn2 O2 C7 148.1(3) 1_455
O5 Mn2 O2 C7 46.8(3) .
O8 Mn2 O5 C19 124.0(11) 1_655
O12 Mn2 O5 C19 -55.3(11) 1_455
O3 Mn2 O5 C19 -145.7(11) 4_566
O2 Mn2 O5 C19 33.6(11) .
O8 Mn2 O5 Mn1 31.90(8) 1_655
O12 Mn2 O5 Mn1 -147.43(8) 1_455
O3 Mn2 O5 Mn1 122.23(9) 4_566
O2 Mn2 O5 Mn1 -58.54(9) .
O1 Mn1 O5 C19 -103.3(2) .
N2 Mn1 O5 C19 1.1(3) .
O8 Mn1 O5 C19 161.4(2) 1_655
N1 Mn1 O5 C19 72.1(2) .
O6 Mn1 O5 C19 -6.02(19) .
O7 Mn1 O5 C19 158.34(19) 1_655
O1 Mn1 O5 Mn2 63.82(10) .
N2 Mn1 O5 Mn2 168.21(12) .
O8 Mn1 O5 Mn2 -31.55(8) 1_655
N1 Mn1 O5 Mn2 -120.82(10) .
O6 Mn1 O5 Mn2 161.07(13) .
O7 Mn1 O5 Mn2 -34.57(14) 1_655
O1 Mn1 O6 C19 100.3(2) .
N2 Mn1 O6 C19 -169.1(2) .
O8 Mn1 O6 C19 -9.5(3) 1_655
N1 Mn1 O6 C19 -94.9(2) .
O5 Mn1 O6 C19 6.13(19) .
O7 Mn1 O6 C19 -112.6(4) 1_655
O8 Mn2 O9 C31 57.4(9) 1_655
O12 Mn2 O9 C31 -123.2(9) 1_455
