#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029038.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_7029038
loop_
_publ_author_name
'Kornowicz, Arkadiusz'
'Komorski, Szymon'
'Wróbel, Zbigniew'
'Justyniak, Iwona'
'Nedelko, Natalia'
'Slawska-Waniewska, Anna'
'Balawender, Robert'
'Lewiński, Janusz'
_publ_section_title
;
 Efficient synthesis of manganese(ii) carboxylates: from a trinuclear
 cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3048
_journal_page_last               3051
_journal_paper_doi               10.1039/c3dt53211a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C78 H62 Mn6 N4 O22'
_chemical_formula_weight         1736.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5001(2)
_cell_length_b                   18.4522(2)
_cell_length_c                   24.6381(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     7956.02(14)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17400
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            'claret '
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+7.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                7767
_reflns_number_total             9086
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53211a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
C1 C 0.88191(11) 0.12612(10) 0.38376(7) 0.0233(4) Uani 1 1 d .
C2 C 0.84380(11) 0.08627(11) 0.42920(8) 0.0262(4) Uani 1 1 d .
C3 C 0.77067(13) 0.10650(12) 0.44532(9) 0.0341(5) Uani 1 1 d .
H3 H 0.7451 0.1451 0.4274 0.041 Uiso 1 1 calc R
C4 C 0.73509(15) 0.07000(14) 0.48787(11) 0.0485(6) Uani 1 1 d .
H4 H 0.6854 0.0839 0.4993 0.058 Uiso 1 1 calc R
C5 C 0.77244(16) 0.01327(14) 0.51354(11) 0.0499(7) Uani 1 1 d .
H5 H 0.7482 -0.0115 0.5427 0.060 Uiso 1 1 calc R
C6 C 0.84464(15) -0.00754(13) 0.49703(9) 0.0403(5) Uani 1 1 d .
H6 H 0.8697 -0.0468 0.5145 0.048 Uiso 1 1 calc R
C7 C 0.88052(13) 0.02893(11) 0.45485(8) 0.0302(4) Uani 1 1 d .
H7 H 0.9302 0.0147 0.4435 0.036 Uiso 1 1 calc R
C8 C 0.73162(11) 0.11844(12) 0.28097(8) 0.0287(4) Uani 1 1 d .
C9 C 0.64821(12) 0.11465(14) 0.29473(9) 0.0380(5) Uani 1 1 d .
C10 C 0.60690(14) 0.17698(18) 0.30395(12) 0.0571(8) Uani 1 1 d .
H10 H 0.6304 0.2232 0.3006 0.068 Uiso 1 1 calc R
C11 C 0.52910(18) 0.1712(2) 0.31851(15) 0.0785(11) Uani 1 1 d .
H11 H 0.4998 0.2135 0.3255 0.094 Uiso 1 1 calc R
C12 C 0.49631(17) 0.1043(3) 0.32251(15) 0.0824(12) Uani 1 1 d .
H12 H 0.4440 0.1006 0.3324 0.099 Uiso 1 1 calc R
C13 C 0.53654(17) 0.0428(2) 0.31268(14) 0.0724(10) Uani 1 1 d .
H13 H 0.5123 -0.0032 0.3154 0.087 Uiso 1 1 calc R
C14 C 0.61256(15) 0.04708(17) 0.29877(12) 0.0538(7) Uani 1 1 d .
H14 H 0.6408 0.0041 0.2919 0.065 Uiso 1 1 calc R
C15 C 0.95346(10) 0.28459(10) 0.18351(8) 0.0223(4) Uani 1 1 d .
C16 C 0.95637(11) 0.34340(10) 0.14161(8) 0.0240(4) Uani 1 1 d .
C17 C 0.90034(12) 0.39720(11) 0.14148(9) 0.0291(4) Uani 1 1 d .
H17 H 0.8614 0.3969 0.1683 0.035 Uiso 1 1 calc R
C18 C 0.90146(14) 0.45108(12) 0.10220(10) 0.0391(5) Uani 1 1 d .
H18 H 0.8630 0.4874 0.1019 0.047 Uiso 1 1 calc R
C19 C 0.95869(16) 0.45173(14) 0.06354(11) 0.0506(7) Uani 1 1 d .
H19 H 0.9597 0.4888 0.0368 0.061 Uiso 1 1 calc R
C20 C 1.01438(16) 0.39889(15) 0.06351(10) 0.0489(6) Uani 1 1 d .
H20 H 1.0535 0.3997 0.0368 0.059 Uiso 1 1 calc R
C21 C 1.01336(13) 0.34437(12) 0.10251(9) 0.0341(5) Uani 1 1 d .
H21 H 1.0517 0.3079 0.1024 0.041 Uiso 1 1 calc R
C22 C 1.16267(10) 0.11521(10) 0.35919(7) 0.0223(4) Uani 1 1 d .
C23 C 1.21314(11) 0.14721(10) 0.40229(8) 0.0237(4) Uani 1 1 d .
C24 C 1.18263(12) 0.18872(12) 0.44404(9) 0.0325(5) Uani 1 1 d .
H24 H 1.1294 0.1986 0.4450 0.039 Uiso 1 1 calc R
C25 C 1.23024(14) 0.21585(13) 0.48447(9) 0.0408(6) Uani 1 1 d .
H25 H 1.2093 0.2435 0.5134 0.049 Uiso 1 1 calc R
C26 C 1.30815(13) 0.20263(14) 0.48271(10) 0.0426(6) Uani 1 1 d .
H26 H 1.3405 0.2209 0.5105 0.051 Uiso 1 1 calc R
C27 C 1.33881(13) 0.16280(12) 0.44052(9) 0.0358(5) Uani 1 1 d .
H27 H 1.3924 0.1546 0.4390 0.043 Uiso 1 1 calc R
C28 C 1.29166(11) 0.13477(11) 0.40043(9) 0.0276(4) Uani 1 1 d .
H28 H 1.3129 0.1070 0.3717 0.033 Uiso 1 1 calc R
C29 C 0.98034(11) -0.04108(10) 0.32441(8) 0.0236(4) Uani 1 1 d .
C30 C 0.99634(11) -0.09592(10) 0.36790(8) 0.0257(4) Uani 1 1 d .
C31 C 0.94126(13) -0.14819(12) 0.38007(10) 0.0380(5) Uani 1 1 d .
H31 H 0.8956 -0.1509 0.3593 0.046 Uiso 1 1 calc R
C32 C 0.95342(15) -0.19644(14) 0.42278(11) 0.0493(7) Uani 1 1 d .
H32 H 0.9157 -0.2316 0.4315 0.059 Uiso 1 1 calc R
C33 C 1.02019(15) -0.19299(14) 0.45242(10) 0.0444(6) Uani 1 1 d .
H33 H 1.0281 -0.2257 0.4817 0.053 Uiso 1 1 calc R
C34 C 1.07529(14) -0.14268(13) 0.43997(9) 0.0380(5) Uani 1 1 d .
H34 H 1.1215 -0.1413 0.4602 0.046 Uiso 1 1 calc R
C35 C 1.06364(12) -0.09350(11) 0.39773(8) 0.0294(4) Uani 1 1 d .
H35 H 1.1016 -0.0585 0.3894 0.035 Uiso 1 1 calc R
C36 C 0.79211(12) 0.37045(11) 0.34295(9) 0.0305(4) Uani 1 1 d .
C37 C 0.76099(16) 0.42874(13) 0.37611(10) 0.0450(6) Uani 1 1 d .
H37A H 0.7347 0.4081 0.4076 0.068 Uiso 1 1 calc R
H37B H 0.7247 0.4572 0.3545 0.068 Uiso 1 1 calc R
H37C H 0.8026 0.4602 0.3885 0.068 Uiso 1 1 calc R
C38 C 1.20008(12) -0.13877(11) 0.30314(9) 0.0296(4) Uani 1 1 d .
C39 C 1.21192(15) -0.20822(12) 0.32970(10) 0.0424(6) Uani 1 1 d .
H39A H 1.2629 -0.2093 0.3461 0.064 Uiso 1 1 calc R
H39B H 1.2075 -0.2472 0.3029 0.064 Uiso 1 1 calc R
H39C H 1.1733 -0.2149 0.3580 0.064 Uiso 1 1 calc R
O1 O 0.92832(7) 0.12210(6) 0.25675(5) 0.0195(2) Uani 1 1 d .
O2 O 0.99024(7) 0.24132(7) 0.31347(5) 0.0226(3) Uani 1 1 d .
O3 O 0.84924(8) 0.17996(7) 0.36343(5) 0.0265(3) Uani 1 1 d .
O4 O 0.94704(7) 0.10185(7) 0.36954(5) 0.0251(3) Uani 1 1 d .
O5 O 0.75856(8) 0.17803(8) 0.26431(6) 0.0302(3) Uani 1 1 d .
O6 O 0.89444(8) 0.28113(7) 0.21231(6) 0.0273(3) Uani 1 1 d .
O7 O 1.09476(7) 0.14026(7) 0.35729(5) 0.0243(3) Uani 1 1 d .
O8 O 1.18926(8) 0.06691(7) 0.32937(6) 0.0273(3) Uani 1 1 d .
O9 O 1.03377(7) 0.00222(7) 0.31085(5) 0.0244(3) Uani 1 1 d .
O10 O 1.23070(8) 0.06077(8) 0.21278(6) 0.0306(3) Uani 1 1 d .
O11 O 1.08595(8) -0.03999(8) 0.19474(6) 0.0302(3) Uani 1 1 d .
N1 N 0.81684(10) 0.32460(10) 0.31755(7) 0.0322(4) Uani 1 1 d .
N2 N 1.19043(10) -0.08417(9) 0.28292(8) 0.0320(4) Uani 1 1 d .
Mn1 Mn 0.867962(15) 0.220787(15) 0.282799(12) 0.02122(7) Uani 1 1 d .
Mn2 Mn 1.010666(15) 0.121962(15) 0.306523(11) 0.01877(7) Uani 1 1 d .
Mn3 Mn 1.137020(16) 0.022068(15) 0.257244(12) 0.02272(7) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
O3 C1 O4 125.32(17) . .
O3 C1 C2 119.08(17) . .
O4 C1 C2 115.59(17) . .
C7 C2 C3 119.99(19) . .
C7 C2 C1 120.54(18) . .
C3 C2 C1 119.46(18) . .
C2 C3 C4 119.8(2) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.4(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.0(2) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0(2) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O10 C8 O5 125.33(17) 4_755 .
O10 C8 C9 116.22(19) 4_755 .
O5 C8 C9 118.46(19) . .
C10 C9 C14 119.9(2) . .
C10 C9 C8 120.6(2) . .
C14 C9 C8 119.5(2) . .
C9 C10 C11 119.0(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 119.5(3) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 121.7(3) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 119.8(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C9 120.1(3) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O6 C15 O2 124.98(17) . 4_755
O6 C15 C16 117.03(16) . .
O2 C15 C16 117.98(16) 4_755 .
C21 C16 C17 119.64(18) . .
C21 C16 C15 120.82(18) . .
C17 C16 C15 119.54(17) . .
C18 C17 C16 120.1(2) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 119.8(2) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 120.4(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 120.1(2) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C16 C21 C20 119.9(2) . .
C16 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
O8 C22 O7 125.85(17) . .
O8 C22 C23 118.60(17) . .
O7 C22 C23 115.54(16) . .
C24 C23 C28 119.60(19) . .
C24 C23 C22 120.95(17) . .
C28 C23 C22 119.45(18) . .
C23 C24 C25 119.9(2) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 120.2(2) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 120.0(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.2(2) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C23 120.1(2) . .
C27 C28 H28 119.9 . .
C23 C28 H28 119.9 . .
O11 C29 O9 124.81(18) 4_755 .
O11 C29 C30 116.92(17) 4_755 .
O9 C29 C30 118.23(17) . .
C35 C30 C31 119.60(19) . .
C35 C30 C29 120.97(18) . .
C31 C30 C29 119.37(19) . .
C32 C31 C30 119.8(2) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C31 119.9(2) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.5(2) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 120.2(2) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C30 C35 C34 119.8(2) . .
C30 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
N1 C36 C37 179.2(3) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N2 C38 C39 179.2(2) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Mn2 O1 Mn2 95.99(5) 4_755 .
Mn2 O1 Mn3 99.40(5) 4_755 4_755
Mn2 O1 Mn3 119.77(6) . 4_755
Mn2 O1 Mn1 120.86(6) 4_755 .
Mn2 O1 Mn1 100.23(5) . .
Mn3 O1 Mn1 119.39(5) 4_755 .
C15 O2 Mn2 119.95(11) 4_755 .
C15 O2 Mn1 147.57(12) 4_755 .
Mn2 O2 Mn1 87.79(4) . .
C1 O3 Mn1 125.36(12) . .
C1 O4 Mn2 131.63(13) . .
C8 O5 Mn1 126.18(13) . .
C15 O6 Mn1 132.20(12) . .
C22 O7 Mn2 131.30(12) . .
C22 O8 Mn3 126.92(12) . .
C29 O9 Mn2 119.77(12) . .
C29 O9 Mn3 146.97(12) . .
Mn2 O9 Mn3 87.53(5) . .
C8 O10 Mn3 129.21(13) 4_755 .
C29 O11 Mn3 132.36(13) 4_755 .
C36 N1 Mn1 168.53(17) . .
C38 N2 Mn3 162.21(17) . .
O6 Mn1 O5 102.56(6) . .
O6 Mn1 O3 167.68(6) . .
O5 Mn1 O3 86.01(5) . .
O6 Mn1 O1 95.22(5) . .
O5 Mn1 O1 93.61(5) . .
O3 Mn1 O1 93.02(5) . .
O6 Mn1 N1 87.25(6) . .
O5 Mn1 N1 92.23(6) . .
O3 Mn1 N1 83.55(6) . .
O1 Mn1 N1 173.01(6) . .
O6 Mn1 O2 88.81(5) . .
O5 Mn1 O2 166.33(5) . .
O3 Mn1 O2 84.03(5) . .
O1 Mn1 O2 77.62(5) . .
N1 Mn1 O2 95.93(6) . .
O6 Mn1 Mn2 106.49(4) . .
O5 Mn1 Mn2 122.74(4) . .
O3 Mn1 Mn2 75.30(4) . .
O1 Mn1 Mn2 36.28(3) . .
N1 Mn1 Mn2 136.73(5) . .
O2 Mn1 Mn2 45.28(3) . .
O1 Mn2 O1 84.01(5) 4_755 .
O1 Mn2 O4 169.02(6) 4_755 .
O1 Mn2 O4 94.68(5) . .
O1 Mn2 O7 95.85(5) 4_755 .
O1 Mn2 O7 170.01(5) . .
O4 Mn2 O7 87.32(6) . .
O1 Mn2 O2 98.74(5) 4_755 .
O1 Mn2 O2 85.79(5) . .
O4 Mn2 O2 92.03(5) . .
O7 Mn2 O2 84.36(5) . .
O1 Mn2 O9 86.50(5) 4_755 .
O1 Mn2 O9 99.73(5) . .
O4 Mn2 O9 82.97(5) . .
O7 Mn2 O9 90.22(5) . .
O2 Mn2 O9 172.80(5) . .
O1 Mn2 Mn2 42.04(4) 4_755 4_755
O1 Mn2 Mn2 41.97(4) . 4_755
O4 Mn2 Mn2 135.61(4) . 4_755
O7 Mn2 Mn2 137.06(4) . 4_755
O2 Mn2 Mn2 93.13(3) . 4_755
O9 Mn2 Mn2 94.07(3) . 4_755
O1 Mn2 Mn3 43.97(4) 4_755 .
O1 Mn2 Mn3 106.74(4) . .
O4 Mn2 Mn3 127.04(4) . .
O7 Mn2 Mn3 79.53(4) . .
O2 Mn2 Mn3 136.34(3) . .
O9 Mn2 Mn3 46.49(3) . .
Mn2 Mn2 Mn3 73.073(10) 4_755 .
O1 Mn2 Mn1 107.12(4) 4_755 .
O1 Mn2 Mn1 43.49(4) . .
O4 Mn2 Mn1 78.74(4) . .
O7 Mn2 Mn1 127.90(4) . .
O2 Mn2 Mn1 46.93(3) . .
O9 Mn2 Mn1 136.13(4) . .
Mn2 Mn2 Mn1 73.171(10) 4_755 .
Mn3 Mn2 Mn1 146.235(12) . .
O10 Mn3 O11 97.71(6) . .
O10 Mn3 O8 88.19(6) . .
O11 Mn3 O8 169.43(6) . .
O10 Mn3 O1 92.22(5) . 4_755
O11 Mn3 O1 96.92(5) . 4_755
O8 Mn3 O1 91.58(5) . 4_755
O10 Mn3 N2 96.78(6) . .
O11 Mn3 N2 84.78(6) . .
O8 Mn3 N2 85.82(6) . .
O1 Mn3 N2 170.53(6) 4_755 .
O10 Mn3 O9 169.13(5) . .
O11 Mn3 O9 90.00(5) . .
O8 Mn3 O9 85.41(5) . .
O1 Mn3 O9 79.20(5) 4_755 .
N2 Mn3 O9 91.51(6) . .
O10 Mn3 Mn2 123.74(4) . .
O11 Mn3 Mn2 107.64(4) . .
O8 Mn3 Mn2 75.77(4) . .
O1 Mn3 Mn2 36.63(3) 4_755 .
N2 Mn3 Mn2 134.03(5) . .
O9 Mn3 Mn2 45.98(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.251(2) .
C1 O4 1.274(2) .
C1 C2 1.496(3) .
C2 C7 1.390(3) .
C2 C3 1.391(3) .
C3 C4 1.393(3) .
C3 H3 0.9500 .
C4 C5 1.387(4) .
C4 H4 0.9500 .
C5 C6 1.382(4) .
C5 H5 0.9500 .
C6 C7 1.388(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O10 1.261(2) 4_755
C8 O5 1.265(2) .
C8 C9 1.500(3) .
C9 C10 1.377(4) .
C9 C14 1.398(4) .
C10 C11 1.412(4) .
C10 H10 0.9500 .
C11 C12 1.365(5) .
C11 H11 0.9500 .
C12 C13 1.357(5) .
C12 H12 0.9500 .
C13 C14 1.376(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O6 1.255(2) .
C15 O2 1.270(2) 4_755
C15 C16 1.499(3) .
C16 C21 1.387(3) .
C16 C17 1.395(3) .
C17 C18 1.387(3) .
C17 H17 0.9500 .
C18 C19 1.382(4) .
C18 H18 0.9500 .
C19 C20 1.379(4) .
C19 H19 0.9500 .
C20 C21 1.391(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 O8 1.245(2) .
C22 O7 1.276(2) .
C22 C23 1.502(3) .
C23 C24 1.389(3) .
C23 C28 1.394(3) .
C24 C25 1.392(3) .
C24 H24 0.9500 .
C25 C26 1.386(3) .
C25 H25 0.9500 .
C26 C27 1.381(3) .
C26 H26 0.9500 .
C27 C28 1.387(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 O11 1.252(2) 4_755
C29 O9 1.275(2) .
C29 C30 1.500(3) .
C30 C35 1.389(3) .
C30 C31 1.396(3) .
C31 C32 1.395(3) .
C31 H31 0.9500 .
C32 C33 1.379(4) .
C32 H32 0.9500 .
C33 C34 1.373(4) .
C33 H33 0.9500 .
C34 C35 1.396(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 N1 1.138(3) .
C36 C37 1.456(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 N2 1.137(3) .
C38 C39 1.454(3) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O1 Mn2 1.8895(12) 4_755
O1 Mn2 1.8922(12) .
O1 Mn3 2.1985(12) 4_755
O1 Mn1 2.2008(12) .
O2 C15 1.270(2) 4_755
O2 Mn2 2.2377(13) .
O2 Mn1 2.3008(13) .
O3 Mn1 2.1499(13) .
O4 Mn2 1.9463(13) .
O5 Mn1 2.1202(14) .
O6 Mn1 2.1143(13) .
O7 Mn2 1.9608(13) .
O8 Mn3 2.1629(14) .
O9 Mn2 2.2487(13) .
O9 Mn3 2.2679(13) .
O10 C8 1.261(2) 4_755
O10 Mn3 2.0970(14) .
O11 C29 1.252(2) 4_755
O11 Mn3 2.1169(14) .
N1 Mn1 2.2810(18) .
N2 Mn3 2.2620(17) .
Mn1 Mn2 3.1470(4) .
Mn2 O1 1.8895(12) 4_755
Mn2 Mn2 2.8101(5) 4_755
Mn2 Mn3 3.1243(4) .
Mn3 O1 2.1985(12) 4_755
