#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331293.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_4331293
loop_
_publ_author_name
'Hui-Lien Tsai'
'Chen-I Yang'
'Wolfgang Wernsdorfer'
'Siang-Hua Huang'
'Siang-Yu Jhan'
'Ming-Hsuan Liu'
'Gene-Hsiang Lee'
_publ_section_title
;
 Mn4 Single-Molecule-Magnet-Based Polymers of a One-Dimensional Helical
 Chain and a Three-Dimensional Network: Syntheses, Crystal Structures, and
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13171
_journal_page_last               13180
_journal_paper_doi               10.1021/ic3014333
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C81 H94 Mn8 N32 O21'
_chemical_formula_weight         2291.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6680(14)
_cell_length_b                   12.5270(6)
_cell_length_c                   29.3747(16)
_cell_measurement_reflns_used    total
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     9486.9(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22148
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00118(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10764
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+27.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                7302
_reflns_number_total             10764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3014333_si_002.cif
_cod_data_source_block           ic12659
_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_database_code               4331293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.12312(2) 0.85029(4) 0.21228(2) 0.02778(15) Uani 1 1 d . . .
Mn2 Mn 0.12434(3) 0.82924(6) 0.10244(2) 0.04072(19) Uani 1 1 d . A .
Mn3 Mn 0.04269(2) 0.68915(5) 0.13295(2) 0.03125(16) Uani 1 1 d . A .
Mn4 Mn 0.17848(2) 0.56931(5) 0.18196(2) 0.03599(18) Uani 1 1 d . A .
O1 O 0.09332(10) 0.7960(2) 0.14826(9) 0.0307(6) Uani 1 1 d . . .
O2 O 0.15416(11) 0.9017(2) 0.27707(9) 0.0323(6) Uani 1 1 d . . .
O3 O 0.03685(10) 0.7005(2) 0.19561(9) 0.0325(6) Uani 1 1 d . . .
O4 O 0.15227(12) 0.8638(3) 0.05564(10) 0.0535(9) Uani 1 1 d . . .
O5 O 0.16742(11) 0.9463(2) 0.19454(10) 0.0353(6) Uani 1 1 d . A .
O6 O -0.01878(11) 0.6115(2) 0.11488(10) 0.0362(6) Uani 1 1 d . . .
O7 O 0.06925(12) 0.7628(3) 0.05105(10) 0.0540(9) Uani 1 1 d . . .
O8 O 0.26525(11) 0.5494(2) 0.21924(10) 0.0403(7) Uani 1 1 d . . .
H8A H 0.2790 0.4873 0.2167 0.060 Uiso 1 1 d R . .
H8B H 0.2841 0.6004 0.2352 0.060 Uiso 1 1 d R . .
O9 O 0.18967(14) 0.4384(3) 0.13869(13) 0.0610(10) Uani 1 1 d D . .
O10 O 0.07032(14) 0.9902(4) 0.08388(15) 0.0730(12) Uani 1 1 d D . .
N1 N 0.07517(12) 0.7554(2) 0.23210(11) 0.0268(6) Uani 1 1 d . . .
N2 N 0.17381(13) 0.9281(3) 0.15061(11) 0.0321(7) Uani 1 1 d . . .
N3 N 0.03401(13) 0.7023(3) 0.06248(12) 0.0411(8) Uani 1 1 d . . .
N4 N 0.18027(13) 0.7086(3) 0.22974(11) 0.0329(7) Uani 1 1 d . . .
N5 N 0.21320(13) 0.7098(3) 0.26987(12) 0.0328(7) Uani 1 1 d . . .
N6 N 0.24515(16) 0.7119(3) 0.30863(14) 0.0476(9) Uani 1 1 d . . .
N7 N 0.17948(14) 0.6857(3) 0.12601(12) 0.0399(8) Uani 1 1 d . . .
N8 N 0.20675(14) 0.6637(3) 0.10353(13) 0.0414(9) Uani 1 1 d . A .
N9 N 0.23208(16) 0.6418(4) 0.08106(17) 0.0592(12) Uani 1 1 d . . .
N10 N 0.09251(13) 0.5532(3) 0.14614(13) 0.0377(8) Uani 1 1 d . . .
N11 N 0.07269(14) 0.4651(3) 0.14028(14) 0.0431(9) Uani 1 1 d . A .
N12 N 0.05430(18) 0.3813(4) 0.1339(2) 0.0674(13) Uani 1 1 d . . .
N13 N 0.16976(14) 0.4596(3) 0.24026(14) 0.0405(8) Uani 1 1 d . . .
N14 N -0.05789(13) -0.0198(3) 0.30105(13) 0.0365(8) Uani 1 1 d . . .
N15 N 0.17037(14) 0.3036(3) 0.08284(13) 0.0420(9) Uani 1 1 d D . .
N16 N -0.01384(15) 1.0476(4) 0.06015(16) 0.0662(14) Uani 1 1 d D . .
C1 C 0.14671(15) 0.8719(3) 0.31762(14) 0.0294(8) Uani 1 1 d . . .
C2 C 0.17587(16) 0.9217(3) 0.36175(15) 0.0375(9) Uani 1 1 d . . .
H2 H 0.2002 0.9754 0.3620 0.045 Uiso 1 1 calc R . .
C3 C 0.16994(17) 0.8944(4) 0.40478(15) 0.0450(11) Uani 1 1 d . . .
H3 H 0.1896 0.9307 0.4341 0.054 Uiso 1 1 calc R . .
C4 C 0.13553(18) 0.8143(4) 0.40600(16) 0.0479(11) Uani 1 1 d . . .
H4 H 0.1326 0.7937 0.4360 0.057 Uiso 1 1 calc R . .
C5 C 0.10618(17) 0.7660(3) 0.36341(15) 0.0383(9) Uani 1 1 d . . .
H5 H 0.0820 0.7126 0.3639 0.046 Uiso 1 1 calc R . .
C6 C 0.11076(15) 0.7933(3) 0.31861(14) 0.0306(8) Uani 1 1 d . . .
C7 C 0.07581(15) 0.7410(3) 0.27526(13) 0.0303(8) Uani 1 1 d . . .
H7 H 0.0514 0.6920 0.2793 0.036 Uiso 1 1 calc R . .
C8 C 0.19534(16) 0.9169(4) 0.05949(15) 0.0401(10) Uani 1 1 d . A .
C9 C 0.21324(18) 0.9114(4) 0.02064(16) 0.0474(11) Uani 1 1 d . . .
H9 H 0.1959 0.8676 -0.0068 0.057 Uiso 1 1 calc R . .
C10 C 0.25613(17) 0.9698(4) 0.02222(17) 0.0459(11) Uani 1 1 d . . .
H10 H 0.2677 0.9659 -0.0045 0.055 Uiso 1 1 calc R . .
C11 C 0.28255(18) 1.0335(4) 0.06145(17) 0.0441(10) Uani 1 1 d . . .
H11 H 0.3117 1.0740 0.0617 0.053 Uiso 1 1 calc R . .
C12 C 0.26611(17) 1.0377(3) 0.10061(17) 0.0407(10) Uani 1 1 d . A .
H12 H 0.2841 1.0819 0.1278 0.049 Uiso 1 1 calc R . .
C13 C 0.22352(15) 0.9780(3) 0.10091(15) 0.0345(9) Uani 1 1 d . . .
C14 C 0.21032(15) 0.9828(3) 0.14406(14) 0.0331(9) Uani 1 1 d . A .
H14 H 0.2299 1.0297 0.1695 0.040 Uiso 1 1 calc R . .
C15 C -0.04589(15) 0.5616(3) 0.07328(15) 0.0361(9) Uani 1 1 d . . .
C16 C -0.08182(16) 0.4841(4) 0.07387(17) 0.0432(10) Uani 1 1 d . . .
H16 H -0.0863 0.4672 0.1036 0.052 Uiso 1 1 calc R . .
C17 C -0.11099(17) 0.4317(4) 0.03126(19) 0.0526(13) Uani 1 1 d . . .
H17 H -0.1351 0.3786 0.0322 0.063 Uiso 1 1 calc R . .
C18 C -0.10557(18) 0.4554(5) -0.01263(19) 0.0633(16) Uani 1 1 d . . .
H18 H -0.1261 0.4197 -0.0418 0.076 Uiso 1 1 calc R . .
C19 C -0.07057(18) 0.5304(5) -0.01353(18) 0.0625(15) Uani 1 1 d . . .
H19 H -0.0671 0.5469 -0.0438 0.075 Uiso 1 1 calc R . .
C20 C -0.03933(16) 0.5844(4) 0.02873(16) 0.0459(11) Uani 1 1 d . . .
C21 C -0.00034(17) 0.6572(5) 0.02546(15) 0.0526(13) Uani 1 1 d . . .
H21 H 0.0000 0.6729 -0.0061 0.063 Uiso 1 1 calc R . .
C22 C 0.19541(18) 0.3675(4) 0.25582(17) 0.0469(11) Uani 1 1 d . A .
H22 H 0.2177 0.3422 0.2401 0.056 Uiso 1 1 calc R . .
C23 C 0.19089(19) 0.3078(4) 0.29366(18) 0.0486(12) Uani 1 1 d . . .
H23 H 0.2098 0.2431 0.3031 0.058 Uiso 1 1 calc R A .
C24 C 0.15914(17) 0.3416(3) 0.31776(16) 0.0400(10) Uani 1 1 d . A .
C25 C 0.1321(2) 0.4348(3) 0.30076(19) 0.0488(12) Uani 1 1 d . . .
H25 H 0.1088 0.4608 0.3154 0.059 Uiso 1 1 calc R A .
C26 C 0.1382(2) 0.4903(4) 0.2632(2) 0.0514(12) Uani 1 1 d . A .
H26 H 0.1190 0.5544 0.2528 0.062 Uiso 1 1 calc R . .
C27 C 0.15472(18) 0.2817(3) 0.36090(17) 0.0459(11) Uani 1 1 d . . .
H27A H 0.1442 0.3326 0.3814 0.055 Uiso 1 1 calc R A .
H27B H 0.1893 0.2532 0.3809 0.055 Uiso 1 1 calc R . .
C28 C 0.11565(17) 0.1889(3) 0.34647(19) 0.0485(12) Uani 1 1 d . A .
H28A H 0.1229 0.1437 0.3220 0.058 Uiso 1 1 calc R . .
H28B H 0.1206 0.1444 0.3757 0.058 Uiso 1 1 calc R . .
C29 C 0.05938(18) 0.2263(3) 0.3253(2) 0.0500(12) Uani 1 1 d . . .
H29A H 0.0538 0.2793 0.3479 0.060 Uiso 1 1 calc R A .
H29B H 0.0537 0.2631 0.2940 0.060 Uiso 1 1 calc R . .
C30 C -0.06953(18) 0.0846(3) 0.2971(2) 0.0499(12) Uani 1 1 d . A .
H30 H -0.1048 0.1045 0.2887 0.060 Uiso 1 1 calc R . .
C31 C -0.03326(19) 0.1646(3) 0.3046(2) 0.0553(14) Uani 1 1 d . . .
H31 H -0.0438 0.2372 0.3016 0.066 Uiso 1 1 calc R A .
C32 C 0.01891(17) 0.1389(3) 0.31638(17) 0.0422(10) Uani 1 1 d . A .
C33 C 0.03108(17) 0.0312(3) 0.31982(16) 0.0386(10) Uani 1 1 d . . .
H33 H 0.0660 0.0090 0.3274 0.046 Uiso 1 1 calc R A .
C34 C -0.00777(16) -0.0439(3) 0.31218(15) 0.0371(9) Uani 1 1 d . A .
H34 H 0.0017 -0.1171 0.3150 0.044 Uiso 1 1 calc R . .
C35 C 0.1734(3) 0.3609(5) 0.1205(2) 0.105(3) Uani 1 1 d D . .
H35 H 0.1560 0.3254 0.1388 0.126 Uiso 1 1 calc R . .
C36 C 0.1918(3) 0.3351(9) 0.0481(3) 0.126(4) Uani 1 1 d . . .
H36A H 0.2156 0.3951 0.0610 0.189 Uiso 1 1 calc R . .
H36B H 0.1640 0.3570 0.0179 0.189 Uiso 1 1 calc R . .
H36C H 0.2109 0.2751 0.0412 0.189 Uiso 1 1 calc R . .
C37 C 0.1413(3) 0.2094(6) 0.0740(4) 0.152(5) Uani 1 1 d . . .
H37A H 0.1320 0.1928 0.1024 0.228 Uiso 1 1 calc R . .
H37B H 0.1618 0.1508 0.0684 0.228 Uiso 1 1 calc R . .
H37C H 0.1096 0.2187 0.0452 0.228 Uiso 1 1 calc R . .
C38 C 0.0233(2) 0.9636(6) 0.0703(3) 0.046(2) Uani 0.55 1 d PD A 1
H38 H 0.0131 0.8908 0.0669 0.055 Uiso 0.55 1 calc PR A 1
C39 C 0.0018(4) 1.1486(6) 0.0553(4) 0.066(3) Uani 0.55 1 d PD A 1
H39A H 0.0340 1.1458 0.0487 0.099 Uiso 0.55 1 calc PR A 1
H39B H 0.0077 1.1884 0.0856 0.099 Uiso 0.55 1 calc PR A 1
H39C H -0.0252 1.1844 0.0282 0.099 Uiso 0.55 1 calc PR A 1
C40 C -0.0669(3) 1.0112(8) 0.0444(4) 0.057(2) Uani 0.55 1 d PD A 1
H40A H -0.0674 0.9344 0.0506 0.086 Uiso 0.55 1 calc PR A 1
H40B H -0.0842 1.0250 0.0094 0.086 Uiso 0.55 1 calc PR A 1
H40C H -0.0851 1.0495 0.0625 0.086 Uiso 0.55 1 calc PR A 1
C38' C 0.0387(3) 1.0671(8) 0.0848(4) 0.059(3) Uani 0.45 1 d PD A 2
H38' H 0.0509 1.1325 0.1014 0.071 Uiso 0.45 1 calc PR A 2
C39' C -0.0470(5) 1.1406(10) 0.0623(4) 0.079(4) Uani 0.45 1 d PD A 2
H39D H -0.0252 1.2041 0.0736 0.118 Uiso 0.45 1 calc PR A 2
H39E H -0.0646 1.1246 0.0851 0.118 Uiso 0.45 1 calc PR A 2
H39F H -0.0729 1.1540 0.0297 0.118 Uiso 0.45 1 calc PR A 2
C40' C -0.0394(6) 0.9603(9) 0.0373(5) 0.080(4) Uani 0.45 1 d PD A 2
H40D H -0.0256 0.8974 0.0577 0.120 Uiso 0.45 1 calc PR A 2
H40E H -0.0348 0.9519 0.0060 0.120 Uiso 0.45 1 calc PR A 2
H40F H -0.0764 0.9680 0.0316 0.120 Uiso 0.45 1 calc PR A 2
O11 O 0.0266(4) 0.5091(8) 0.3022(4) 0.093(3) Uiso 0.50 1 d P . .
H11A H 0.0080 0.4937 0.3183 0.140 Uiso 0.50 1 calc PR . .
C41 C 0.0000 0.4741(13) 0.2500 0.149(5) Uiso 1 2 d S . .
H41A H -0.0256 0.4271 0.2539 0.223 Uiso 1 1 d R . .
H41B H 0.0000 0.5495 0.2500 0.223 Uiso 1 2 d SR . .
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_3
O1 Mn1 O2 178.50(12) .
O1 Mn1 O5 92.67(11) .
O2 Mn1 O5 87.62(12) .
O1 Mn1 N1 88.84(12) .
O2 Mn1 N1 90.92(12) .
O5 Mn1 N1 177.26(12) .
O1 Mn1 N4 87.72(11) .
O2 Mn1 N4 90.79(12) .
O5 Mn1 N4 95.10(12) .
N1 Mn1 N4 87.24(12) .
O1 Mn1 N14 93.00(12) 2_565
O2 Mn1 N14 88.45(12) 2_565
O5 Mn1 N14 92.77(12) 2_565
N1 Mn1 N14 84.87(12) 2_565
N4 Mn1 N14 172.06(12) 2_565
O4 Mn2 O1 177.69(13) .
O4 Mn2 O7 86.75(13) .
O1 Mn2 O7 91.63(12) .
O4 Mn2 N2 91.02(13) .
O1 Mn2 N2 90.22(12) .
O7 Mn2 N2 167.59(16) .
O4 Mn2 N7 89.77(15) .
O1 Mn2 N7 92.09(12) .
O7 Mn2 N7 98.61(15) .
N2 Mn2 N7 93.58(13) .
O4 Mn2 O10 91.59(15) .
O1 Mn2 O10 86.67(12) .
O7 Mn2 O10 86.29(16) .
N2 Mn2 O10 81.57(14) .
N7 Mn2 O10 174.98(14) .
O4 Mn2 Mn3 148.46(10) .
O1 Mn2 Mn3 30.45(8) .
O7 Mn2 Mn3 62.85(9) .
N2 Mn2 Mn3 120.49(9) .
N7 Mn2 Mn3 86.91(9) .
O10 Mn2 Mn3 94.42(9) .
O6 Mn3 O1 165.83(12) .
O6 Mn3 O3 85.74(11) .
O1 Mn3 O3 91.89(11) .
O6 Mn3 N3 89.65(13) .
O1 Mn3 N3 89.31(13) .
O3 Mn3 N3 165.83(14) .
O6 Mn3 N10 95.60(13) .
O1 Mn3 N10 98.56(12) .
O3 Mn3 N10 99.15(13) .
N3 Mn3 N10 94.62(15) .
O6 Mn3 Mn2 149.59(9) .
O1 Mn3 Mn2 30.76(8) .
O3 Mn3 Mn2 122.58(8) .
N3 Mn3 Mn2 60.16(10) .
N10 Mn3 Mn2 90.75(10) .
O9 Mn4 N7 91.16(14) .
O9 Mn4 N4 171.00(14) .
N7 Mn4 N4 87.04(13) .
O9 Mn4 N10 90.57(13) .
N7 Mn4 N10 90.45(13) .
N4 Mn4 N10 98.26(12) .
O9 Mn4 O8 81.24(12) .
N7 Mn4 O8 97.80(12) .
N4 Mn4 O8 90.26(11) .
N10 Mn4 O8 168.45(12) .
O9 Mn4 N13 93.49(14) .
N7 Mn4 N13 173.58(13) .
N4 Mn4 N13 89.03(12) .
N10 Mn4 N13 85.08(13) .
O8 Mn4 N13 87.29(12) .
Mn3 O1 Mn1 121.09(14) .
Mn3 O1 Mn2 118.79(14) .
Mn1 O1 Mn2 118.96(14) .
C1 O2 Mn1 129.9(2) .
N1 O3 Mn3 118.3(2) .
C8 O4 Mn2 130.8(3) .
N2 O5 Mn1 117.4(2) .
C15 O6 Mn3 131.1(3) .
N3 O7 Mn2 118.9(2) .
C35 O9 Mn4 144.8(5) .
C38 O10 C38' 65.1(6) .
C38 O10 Mn2 109.2(4) .
C38' O10 Mn2 163.7(6) .
C7 N1 O3 115.4(3) .
C7 N1 Mn1 126.7(3) .
O3 N1 Mn1 117.9(2) .
C14 N2 O5 115.0(3) .
C14 N2 Mn2 126.5(3) .
O5 N2 Mn2 118.4(2) .
C21 N3 O7 114.1(4) .
C21 N3 Mn3 127.8(3) .
O7 N3 Mn3 118.1(2) .
N5 N4 Mn4 117.7(3) .
N5 N4 Mn1 115.0(3) .
Mn4 N4 Mn1 127.26(15) .
N6 N5 N4 179.4(5) .
N8 N7 Mn4 116.0(3) .
N8 N7 Mn2 119.7(3) .
Mn4 N7 Mn2 123.77(16) .
N9 N8 N7 178.6(4) .
N11 N10 Mn3 118.0(3) .
N11 N10 Mn4 119.8(3) .
Mn3 N10 Mn4 121.36(16) .
N12 N11 N10 178.5(5) .
C26 N13 C22 115.8(4) .
C26 N13 Mn4 118.1(3) .
C22 N13 Mn4 125.9(3) .
C34 N14 C30 115.8(4) .
C34 N14 Mn1 123.3(3) 2_545
C30 N14 Mn1 120.9(3) 2_545
C35 N15 C37 118.6(7) .
C35 N15 C36 123.3(7) .
C37 N15 C36 117.9(7) .
C40' N16 C39 146.6(9) .
C40' N16 C38' 131.6(9) .
C39 N16 C38' 65.2(6) .
C40' N16 C38 73.2(8) .
C39 N16 C38 118.4(6) .
C38' N16 C38 58.8(5) .
C40' N16 C40 45.0(8) .
C39 N16 C40 125.8(7) .
C38' N16 C40 166.3(7) .
C38 N16 C40 114.0(6) .
C40' N16 C39' 115.8(10) .
C39 N16 C39' 60.2(7) .
C38' N16 C39' 112.5(8) .
C38 N16 C39' 166.3(7) .
C40 N16 C39' 72.1(8) .
O2 C1 C2 118.6(3) .
O2 C1 C6 123.6(3) .
C2 C1 C6 117.8(4) .
C3 C2 C1 121.3(4) .
C2 C3 C4 120.9(4) .
C5 C4 C3 118.8(4) .
C4 C5 C6 121.7(4) .
C1 C6 C5 119.5(4) .
C1 C6 C7 123.4(3) .
C5 C6 C7 117.0(3) .
N1 C7 C6 125.1(4) .
O4 C8 C9 118.4(4) .
O4 C8 C13 122.8(4) .
C9 C8 C13 118.8(4) .
C10 C9 C8 120.1(4) .
C11 C10 C9 121.7(4) .
C10 C11 C12 119.0(4) .
C11 C12 C13 121.2(4) .
C12 C13 C8 119.2(4) .
C12 C13 C14 117.8(4) .
C8 C13 C14 123.0(4) .
N2 C14 C13 124.7(4) .
O6 C15 C16 118.8(4) .
O6 C15 C20 122.3(4) .
C16 C15 C20 118.9(4) .
C17 C16 C15 120.2(5) .
C18 C17 C16 121.1(5) .
C19 C18 C17 119.1(4) .
C18 C19 C20 122.1(5) .
C19 C20 C15 118.5(4) .
C19 C20 C21 118.8(4) .
C15 C20 C21 122.7(4) .
N3 C21 C20 124.2(4) .
N13 C22 C23 123.1(4) .
C24 C23 C22 120.5(4) .
C25 C24 C23 115.9(4) .
C25 C24 C27 121.6(4) .
C23 C24 C27 122.5(4) .
C26 C25 C24 120.9(4) .
N13 C26 C25 123.8(4) .
C24 C27 C28 113.9(4) .
C29 C28 C27 113.1(4) .
C32 C29 C28 115.4(4) .
N14 C30 C31 123.8(4) .
C30 C31 C32 120.0(4) .
C33 C32 C31 116.5(4) .
C33 C32 C29 123.0(4) .
C31 C32 C29 120.5(4) .
C34 C33 C32 119.7(4) .
N14 C34 C33 124.2(4) .
O9 C35 N15 140.9(9) .
O10 C38 N16 117.1(6) .
O10 C38' N16 116.2(8) .
O11 C41 O11 146.1(15) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.885(3) .
Mn1 O2 1.894(3) .
Mn1 O5 1.919(3) .
Mn1 N1 2.018(3) .
Mn1 N4 2.308(3) .
Mn1 N14 2.355(3) 2_565
Mn2 O4 1.856(3) .
Mn2 O1 1.887(3) .
Mn2 O7 1.904(3) .
Mn2 N2 2.001(3) .
Mn2 N7 2.296(4) .
Mn2 O10 2.451(4) .
Mn2 Mn3 3.2337(9) .
Mn3 O6 1.862(3) .
Mn3 O1 1.870(3) .
Mn3 O3 1.910(3) .
Mn3 N3 2.002(3) .
Mn3 N10 2.136(4) .
Mn4 O9 2.165(3) .
Mn4 N7 2.205(4) .
Mn4 N4 2.228(3) .
Mn4 N10 2.234(3) .
Mn4 O8 2.262(3) .
Mn4 N13 2.276(4) .
O2 C1 1.334(4) .
O3 N1 1.386(4) .
O4 C8 1.333(5) .
O5 N2 1.383(4) .
O6 C15 1.335(5) .
O7 N3 1.369(5) .
O9 C35 1.121(6) .
O10 C38 1.258(7) .
O10 C38' 1.309(8) .
N1 C7 1.274(5) .
N2 C14 1.292(5) .
N3 C21 1.286(5) .
N4 N5 1.200(4) .
N5 N6 1.161(5) .
N7 N8 1.201(5) .
N8 N9 1.157(5) .
N10 N11 1.216(5) .
N11 N12 1.153(6) .
N13 C26 1.338(6) .
N13 C22 1.345(5) .
N14 C34 1.338(5) .
N14 C30 1.342(5) .
N14 Mn1 2.355(3) 2_545
N15 C35 1.296(6) .
N15 C37 1.398(8) .
N15 C36 1.411(8) .
N16 C40' 1.342(8) .
N16 C39 1.360(7) .
N16 C38' 1.389(8) .
N16 C38 1.425(7) .
N16 C40 1.444(8) .
N16 C39' 1.498(9) .
C1 C2 1.400(5) .
C1 C6 1.408(5) .
C2 C3 1.375(6) .
C3 C4 1.392(7) .
C4 C5 1.361(6) .
C5 C6 1.409(5) .
C6 C7 1.447(5) .
C8 C9 1.401(6) .
C8 C13 1.409(6) .
C9 C10 1.380(6) .
C10 C11 1.374(7) .
C11 C12 1.383(6) .
C12 C13 1.398(6) .
C13 C14 1.442(6) .
C15 C16 1.394(6) .
C15 C20 1.414(6) .
C16 C17 1.384(6) .
C17 C18 1.383(8) .
C18 C19 1.356(8) .
C19 C20 1.402(6) .
C20 C21 1.443(7) .
C22 C23 1.382(7) .
C23 C24 1.380(7) .
C24 C25 1.379(6) .
C24 C27 1.515(6) .
C25 C26 1.365(7) .
C27 C28 1.539(6) .
C28 C29 1.525(6) .
C29 C32 1.519(6) .
C30 C31 1.379(6) .
C31 C32 1.394(7) .
C32 C33 1.385(6) .
C33 C34 1.384(6) .
O11 C41 1.505(10) .
C41 O11 1.505(10) 2
