#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210661.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_7210661
loop_
_publ_author_name
'Li, Meng-Yuan'
'Sevov, Slavi C.'
_publ_section_title
;
 Synthesis, characterization, and magnetic studies of a series of
 metal--mellitate coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1225
_journal_paper_doi               10.1039/c2ce26866c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Mn4(Hmel)(H3mel)(bpy)4(H2O)8]'
_chemical_formula_sum            'C64 H52.17 Mn4 N8 O32.08'
_chemical_formula_weight         1666.43
_chemical_name_common            Mn-bpy-mellitate
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7969(8)
_cell_length_b                   20.9803(11)
_cell_length_c                   20.0682(10)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      71.41
_cell_measurement_theta_min      3.06
_cell_volume                     6608.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78400
_diffrn_reflns_theta_full        71.41
_diffrn_reflns_theta_max         71.41
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    6.980
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3395
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0314
_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)+(0.0298P)²+6.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                10717
_reflns_number_total             12306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26866c.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7210661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.74617(2) 0.233527(15) 0.161712(16) 0.01153(7) Uani 1 1 d .
Mn2 Mn 0.74379(2) 0.245515(15) 0.368687(16) 0.01049(7) Uani 1 1 d .
Mn3 Mn 0.23044(2) 0.482880(15) 0.160350(16) 0.01131(7) Uani 1 1 d .
Mn4 Mn 0.22817(2) 0.502978(15) 0.364801(16) 0.01046(7) Uani 1 1 d .
O1 O 0.72703(9) 0.33385(7) 0.31274(7) 0.0148(3) Uani 1 1 d .
O1W O 0.60819(10) 0.25690(7) 0.15940(8) 0.0182(3) Uani 1 1 d D
H1WA H 0.5739(15) 0.2343(12) 0.1779(13) 0.027 Uiso 1 1 d D
H1WB H 0.5969(17) 0.2944(6) 0.1697(14) 0.027 Uiso 1 1 d D
O1S O -0.0431(13) 0.4763(10) 0.0949(10) 0.029(7) Uiso 0.088(6) 1 d P
O2 O 0.77676(9) 0.31892(7) 0.21364(7) 0.0157(3) Uani 1 1 d .
O2W O 0.88186(10) 0.20391(8) 0.17570(8) 0.0181(3) Uani 1 1 d D
H2WA H 0.9230(13) 0.2292(11) 0.1823(14) 0.027 Uiso 1 1 d D
H2WB H 0.8948(17) 0.1731(9) 0.2013(12) 0.027 Uiso 1 1 d D
O3 O 0.56915(9) 0.37877(7) 0.19556(8) 0.0175(3) Uani 1 1 d .
O3W O 0.61213(10) 0.22600(8) 0.33248(8) 0.0190(3) Uani 1 1 d D
H3WA H 0.5702(13) 0.2508(11) 0.3302(14) 0.029 Uiso 1 1 d D
H3WB H 0.5984(17) 0.1951(10) 0.3071(12) 0.029 Uiso 1 1 d D
O4 O 0.55138(9) 0.43241(7) 0.28963(7) 0.0143(3) Uani 1 1 d .
H4 H 0.5069 0.4102 0.2884 0.021 Uiso 1 1 calc R
O4W O 0.87712(10) 0.25276(8) 0.33997(8) 0.0190(3) Uani 1 1 d D
H4WA H 0.8925(17) 0.2190(8) 0.3228(13) 0.029 Uiso 1 1 d D
H4WB H 0.8919(17) 0.2836(9) 0.3175(12) 0.029 Uiso 1 1 d D
O5 O 0.52666(9) 0.52361(7) 0.17676(8) 0.0184(3) Uani 1 1 d .
O6 O 0.58167(9) 0.61429(7) 0.22152(8) 0.0170(3) Uani 1 1 d .
O6W O 0.36636(10) 0.46002(8) 0.17820(8) 0.0202(3) Uani 1 1 d D
H6WA H 0.4099(12) 0.4824(12) 0.1749(15) 0.030 Uiso 1 1 d D
H6WB H 0.3798(17) 0.4303(10) 0.2052(12) 0.030 Uiso 1 1 d D
O7 O 0.73676(9) 0.64736(7) 0.15872(7) 0.0140(3) Uani 1 1 d .
O7W O 0.09577(9) 0.47859(7) 0.33195(8) 0.0168(3) Uani 1 1 d D
H7WA H 0.0574(13) 0.5061(10) 0.3254(14) 0.025 Uiso 1 1 d D
H7WB H 0.0866(17) 0.4497(10) 0.3030(11) 0.025 Uiso 1 1 d D
O8 O 0.77339(9) 0.66080(7) 0.26883(8) 0.0160(3) Uani 1 1 d .
O8W O 0.36293(10) 0.50666(7) 0.34114(8) 0.0180(3) Uani 1 1 d D
H8WA H 0.3831(17) 0.5382(9) 0.3225(13) 0.027 Uiso 1 1 d D
H8WB H 0.3763(17) 0.4727(8) 0.3233(13) 0.027 Uiso 1 1 d D
O9 O 0.92150(9) 0.59497(7) 0.20034(7) 0.0154(3) Uani 1 1 d .
O10 O 0.95575(9) 0.55364(7) 0.30277(8) 0.0175(3) Uani 1 1 d .
O11 O 0.92270(9) 0.37996(7) 0.29887(7) 0.0147(3) Uani 1 1 d .
O12 O 0.96382(9) 0.43924(7) 0.21574(8) 0.0185(3) Uani 1 1 d .
O13 O 0.20958(9) 0.58629(7) 0.30283(7) 0.0162(3) Uani 1 1 d .
O14 O 0.25468(9) 0.57477(7) 0.20151(7) 0.0157(3) Uani 1 1 d .
O15 O 0.06262(9) 0.64064(7) 0.19852(8) 0.0153(3) Uani 1 1 d .
H15 H 0.0141 0.6265 0.2040 0.023 Uiso 1 1 calc R
O16 O 0.03671(9) 0.70776(7) 0.28067(8) 0.0170(3) Uani 1 1 d .
O17 O 0.09342(9) 0.87875(7) 0.21972(7) 0.0150(3) Uani 1 1 d .
O18 O 0.03731(9) 0.79381(7) 0.16435(8) 0.0197(3) Uani 1 1 d .
O19 O 0.25152(9) 0.90315(7) 0.15725(7) 0.0133(3) Uani 1 1 d .
O20 O 0.29162(9) 0.91301(7) 0.26721(7) 0.0151(3) Uani 1 1 d .
O21 O 0.43103(9) 0.83899(7) 0.19606(7) 0.0148(3) Uani 1 1 d .
H21 H 0.4820 0.8511 0.2014 0.022 Uiso 1 1 calc R
O22 O 0.47175(9) 0.77915(7) 0.28669(8) 0.0185(3) Uani 1 1 d .
O23 O 0.44064(9) 0.66741(7) 0.19625(7) 0.0159(3) Uani 1 1 d .
H23 H 0.4875 0.6486 0.2049 0.024 Uiso 1 1 calc R
O24 O 0.41143(9) 0.62472(7) 0.29354(8) 0.0166(3) Uani 1 1 d .
N1 N 0.70076(12) 0.17203(9) 0.07421(9) 0.0173(4) Uani 1 1 d .
N2 N 0.77837(12) 0.28523(9) 0.06808(9) 0.0183(4) Uani 1 1 d .
N3 N 0.68571(11) 0.30025(9) 0.44944(9) 0.0146(4) Uani 1 1 d .
N4 N 0.80450(12) 0.21162(9) 0.47175(9) 0.0168(4) Uani 1 1 d .
N5 N 0.17710(12) 0.41615(9) 0.07868(9) 0.0180(4) Uani 1 1 d .
N6 N 0.27040(12) 0.52017(9) 0.06290(9) 0.0176(4) Uani 1 1 d .
N7 N 0.28528(12) 0.47550(9) 0.47039(9) 0.0168(4) Uani 1 1 d .
N8 N 0.17331(12) 0.56813(9) 0.43958(9) 0.0160(4) Uani 1 1 d .
C1 C 0.75094(12) 0.35241(10) 0.25884(10) 0.0117(4) Uani 1 1 d .
C2 C 0.59139(13) 0.41891(9) 0.23748(10) 0.0117(4) Uani 1 1 d .
C3 C 0.58548(13) 0.55493(10) 0.20595(10) 0.0117(4) Uani 1 1 d .
C4 C 0.75093(12) 0.62757(10) 0.21791(10) 0.0112(4) Uani 1 1 d .
C5 C 0.90795(13) 0.55956(9) 0.25030(10) 0.0123(4) Uani 1 1 d .
C6 C 0.91146(13) 0.42327(9) 0.25341(11) 0.0127(4) Uani 1 1 d .
C7 C 0.74995(13) 0.42368(10) 0.24741(10) 0.0108(4) Uani 1 1 d .
C8 C 0.67240(12) 0.45673(10) 0.23631(10) 0.0103(4) Uani 1 1 d .
C9 C 0.67039(12) 0.52230(10) 0.22498(10) 0.0108(4) Uani 1 1 d .
C10 C 0.74727(13) 0.55604(10) 0.22874(10) 0.0109(4) Uani 1 1 d .
C11 C 0.82464(13) 0.52355(10) 0.24167(10) 0.0106(4) Uani 1 1 d .
C12 C 0.82649(13) 0.45734(10) 0.24817(10) 0.0109(4) Uani 1 1 d .
C13 C 0.23367(12) 0.60668(10) 0.24988(10) 0.0116(4) Uani 1 1 d .
C14 C 0.08127(13) 0.68779(10) 0.23918(10) 0.0120(4) Uani 1 1 d .
C15 C 0.09495(13) 0.82073(10) 0.20022(10) 0.0117(4) Uani 1 1 d .
C16 C 0.26668(12) 0.88139(9) 0.21526(10) 0.0109(4) Uani 1 1 d .
C17 C 0.41851(13) 0.79791(9) 0.24177(10) 0.0120(4) Uani 1 1 d .
C18 C 0.39629(12) 0.66187(9) 0.24724(10) 0.0114(4) Uani 1 1 d .
C19 C 0.23979(13) 0.67849(10) 0.24217(10) 0.0105(4) Uani 1 1 d .
C20 C 0.16744(12) 0.71721(10) 0.23351(10) 0.0106(4) Uani 1 1 d .
C21 C 0.17521(12) 0.78249(9) 0.22158(10) 0.0100(4) Uani 1 1 d .
C22 C 0.25639(13) 0.81027(9) 0.22457(9) 0.0102(4) Uani 1 1 d .
C23 C 0.32908(13) 0.77123(10) 0.23598(10) 0.0106(4) Uani 1 1 d .
C24 C 0.32001(12) 0.70556(10) 0.24206(9) 0.0100(4) Uani 1 1 d .
C25 C 0.65442(15) 0.11943(11) 0.08030(12) 0.0209(5) Uani 1 1 d .
H25A H 0.6527 0.1017 0.1237 0.025 Uiso 1 1 calc R
C26 C 0.60880(15) 0.08976(12) 0.02599(13) 0.0252(5) Uani 1 1 d .
H26A H 0.5772 0.0520 0.0318 0.030 Uiso 1 1 calc R
C27 C 0.61028(16) 0.11638(13) -0.03699(13) 0.0288(6) Uani 1 1 d .
H27A H 0.5788 0.0975 -0.0751 0.035 Uiso 1 1 calc R
C28 C 0.65807(16) 0.17081(13) -0.04401(12) 0.0265(5) Uani 1 1 d .
H28A H 0.6599 0.1897 -0.0869 0.032 Uiso 1 1 calc R
C29 C 0.70315(14) 0.19736(11) 0.01253(11) 0.0197(5) Uani 1 1 d .
C30 C 0.75746(14) 0.25470(12) 0.00930(11) 0.0205(5) Uani 1 1 d .
C31 C 0.78720(17) 0.27557(14) -0.04987(12) 0.0304(6) Uani 1 1 d .
H31A H 0.7725 0.2531 -0.0906 0.036 Uiso 1 1 calc R
C32 C 0.83814(18) 0.32914(14) -0.04862(14) 0.0347(6) Uani 1 1 d .
H32A H 0.8587 0.3441 -0.0885 0.042 Uiso 1 1 calc R
C33 C 0.85875(16) 0.36077(13) 0.01153(13) 0.0282(6) Uani 1 1 d .
H33A H 0.8935 0.3978 0.0137 0.034 Uiso 1 1 calc R
C34 C 0.82771(15) 0.33726(12) 0.06840(12) 0.0229(5) Uani 1 1 d .
H34A H 0.8420 0.3590 0.1097 0.027 Uiso 1 1 calc R
C35 C 0.62361(14) 0.34323(10) 0.43398(11) 0.0173(4) Uani 1 1 d .
H35A H 0.6068 0.3526 0.3881 0.021 Uiso 1 1 calc R
C36 C 0.58306(15) 0.37455(12) 0.48223(12) 0.0221(5) Uani 1 1 d .
H36A H 0.5393 0.4047 0.4697 0.026 Uiso 1 1 calc R
C37 C 0.60769(15) 0.36091(12) 0.54888(12) 0.0247(5) Uani 1 1 d .
H37A H 0.5810 0.3816 0.5831 0.030 Uiso 1 1 calc R
C38 C 0.67192(15) 0.31661(12) 0.56544(11) 0.0220(5) Uani 1 1 d .
H38A H 0.6898 0.3067 0.6111 0.026 Uiso 1 1 calc R
C39 C 0.70985(14) 0.28683(10) 0.51431(11) 0.0157(4) Uani 1 1 d .
C40 C 0.77876(14) 0.23895(10) 0.52703(11) 0.0162(4) Uani 1 1 d .
C41 C 0.81679(15) 0.22420(11) 0.59110(11) 0.0220(5) Uani 1 1 d .
H41A H 0.7981 0.2443 0.6293 0.026 Uiso 1 1 calc R
C42 C 0.88215(16) 0.17997(12) 0.59865(12) 0.0251(5) Uani 1 1 d .
H42A H 0.9094 0.1698 0.6420 0.030 Uiso 1 1 calc R
C43 C 0.90726(15) 0.15079(12) 0.54238(13) 0.0256(5) Uani 1 1 d .
H43A H 0.9510 0.1195 0.5463 0.031 Uiso 1 1 calc R
C44 C 0.86723(15) 0.16818(11) 0.47993(12) 0.0225(5) Uani 1 1 d .
H44A H 0.8850 0.1485 0.4412 0.027 Uiso 1 1 calc R
C45 C 0.12206(15) 0.36962(11) 0.08905(12) 0.0215(5) Uani 1 1 d .
H45A H 0.1152 0.3581 0.1339 0.026 Uiso 1 1 calc R
C46 C 0.07459(15) 0.33752(12) 0.03707(13) 0.0260(5) Uani 1 1 d .
H46A H 0.0362 0.3046 0.0461 0.031 Uiso 1 1 calc R
C47 C 0.08447(16) 0.35452(13) -0.02774(13) 0.0303(6) Uani 1 1 d .
H47A H 0.0523 0.3337 -0.0643 0.036 Uiso 1 1 calc R
C48 C 0.14163(16) 0.40218(13) -0.03947(12) 0.0282(6) Uani 1 1 d .
H48A H 0.1494 0.4143 -0.0840 0.034 Uiso 1 1 calc R
C49 C 0.18752(14) 0.43197(11) 0.01520(11) 0.0188(5) Uani 1 1 d .
C50 C 0.24930(15) 0.48439(11) 0.00749(11) 0.0199(5) Uani 1 1 d .
C51 C 0.28579(17) 0.49508(14) -0.05138(12) 0.0303(6) Uani 1 1 d .
H51A H 0.2711 0.4690 -0.0897 0.036 Uiso 1 1 calc R
C52 C 0.34377(18) 0.54422(15) -0.05341(13) 0.0356(7) Uani 1 1 d .
H52A H 0.3693 0.5523 -0.0932 0.043 Uiso 1 1 calc R
C53 C 0.36424(17) 0.58143(13) 0.00266(13) 0.0298(6) Uani 1 1 d .
H53A H 0.4034 0.6158 0.0020 0.036 Uiso 1 1 calc R
C54 C 0.32647(15) 0.56761(11) 0.05989(12) 0.0216(5) Uani 1 1 d .
H54A H 0.3410 0.5929 0.0988 0.026 Uiso 1 1 calc R
C55 C 0.34259(14) 0.42870(11) 0.48314(11) 0.0198(5) Uani 1 1 d .
H55A H 0.3562 0.4030 0.4468 0.024 Uiso 1 1 calc R
C56 C 0.38287(15) 0.41597(12) 0.54662(12) 0.0240(5) Uani 1 1 d .
H56A H 0.4219 0.3816 0.5539 0.029 Uiso 1 1 calc R
C57 C 0.36496(16) 0.45440(12) 0.59906(12) 0.0255(5) Uani 1 1 d .
H57A H 0.3931 0.4478 0.6429 0.031 Uiso 1 1 calc R
C58 C 0.30555(16) 0.50261(12) 0.58708(12) 0.0236(5) Uani 1 1 d .
H58A H 0.2924 0.5295 0.6226 0.028 Uiso 1 1 calc R
C59 C 0.26516(14) 0.51121(11) 0.52225(11) 0.0170(4) Uani 1 1 d .
C60 C 0.19770(14) 0.55981(10) 0.50532(11) 0.0164(4) Uani 1 1 d .
C61 C 0.16089(15) 0.59413(12) 0.55404(12) 0.0224(5) Uani 1 1 d .
H61A H 0.1777 0.5866 0.6003 0.027 Uiso 1 1 calc R
C62 C 0.09934(15) 0.63941(12) 0.53394(12) 0.0236(5) Uani 1 1 d .
H62A H 0.0737 0.6636 0.5663 0.028 Uiso 1 1 calc R
C63 C 0.07582(14) 0.64896(11) 0.46627(12) 0.0215(5) Uani 1 1 d .
H63A H 0.0345 0.6802 0.4513 0.026 Uiso 1 1 calc R
C64 C 0.11367(14) 0.61203(11) 0.42061(12) 0.0186(5) Uani 1 1 d .
H64A H 0.0967 0.6180 0.3741 0.022 Uiso 1 1 calc R
O5W O 0.09398(11) 0.51239(8) 0.15738(9) 0.0241(4) Uani 1 1 d D
H5WA H 0.0900(19) 0.5514(6) 0.1658(15) 0.036 Uiso 1 1 d D
H5WB H 0.0508(13) 0.4933(13) 0.1692(15) 0.036 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O2 Mn1 O8 109.34(6) . 2_645
O2 Mn1 O2W 90.63(6) . .
O8 Mn1 O2W 85.71(6) 2_645 .
O2 Mn1 O1W 89.58(6) . .
O8 Mn1 O1W 87.56(6) 2_645 .
O2W Mn1 O1W 172.93(6) . .
O2 Mn1 N1 156.76(7) . .
O8 Mn1 N1 92.50(7) 2_645 .
O2W Mn1 N1 99.10(6) . .
O1W Mn1 N1 83.32(6) . .
O2 Mn1 N2 86.72(6) . .
O8 Mn1 N2 162.11(7) 2_645 .
O2W Mn1 N2 86.30(6) . .
O1W Mn1 N2 100.76(6) . .
N1 Mn1 N2 73.01(7) . .
O7 Mn2 O3W 83.86(6) 2_645 .
O7 Mn2 O1 134.03(6) 2_645 .
O3W Mn2 O1 86.05(6) . .
O7 Mn2 O4W 80.52(6) 2_645 .
O3W Mn2 O4W 144.97(6) . .
O1 Mn2 O4W 82.70(6) . .
O7 Mn2 N3 138.25(6) 2_645 .
O3W Mn2 N3 83.38(6) . .
O1 Mn2 N3 84.34(6) . .
O4W Mn2 N3 127.99(6) . .
O7 Mn2 N4 82.94(6) 2_645 .
O3W Mn2 N4 122.21(7) . .
O1 Mn2 N4 138.31(6) . .
O4W Mn2 N4 86.74(6) . .
N3 Mn2 N4 70.95(7) . .
O14 Mn3 O20 113.50(6) . 2_545
O14 Mn3 O6W 90.26(6) . .
O20 Mn3 O6W 88.29(6) 2_545 .
O14 Mn3 O5W 83.67(6) . .
O20 Mn3 O5W 88.71(6) 2_545 .
O6W Mn3 O5W 171.52(7) . .
O14 Mn3 N5 152.82(7) . .
O20 Mn3 N5 89.56(6) 2_545 .
O6W Mn3 N5 105.27(7) . .
O5W Mn3 N5 82.63(7) . .
O14 Mn3 N6 88.08(6) . .
O20 Mn3 N6 156.26(6) 2_545 .
O6W Mn3 N6 81.57(6) . .
O5W Mn3 N6 104.06(7) . .
N5 Mn3 N6 72.71(7) . .
O13 Mn4 O19 132.93(6) . 2_545
O13 Mn4 O7W 87.24(6) . .
O19 Mn4 O7W 82.58(6) 2_545 .
O13 Mn4 O8W 85.43(6) . .
O19 Mn4 O8W 79.86(6) 2_545 .
O7W Mn4 O8W 147.98(6) . .
O13 Mn4 N8 81.68(6) . .
O19 Mn4 N8 142.25(6) 2_545 .
O7W Mn4 N8 85.23(6) . .
O8W Mn4 N8 124.25(6) . .
O13 Mn4 N7 139.28(6) . .
O19 Mn4 N7 83.89(6) 2_545 .
O7W Mn4 N7 119.14(6) . .
O8W Mn4 N7 85.37(6) . .
N8 Mn4 N7 71.28(7) . .
C1 O1 Mn2 133.22(14) . .
C1 O2 Mn1 139.70(14) . .
C4 O7 Mn2 122.73(13) . 2_655
C4 O8 Mn1 152.82(14) . 2_655
C13 O13 Mn4 137.72(14) . .
C13 O14 Mn3 137.45(14) . .
C16 O19 Mn4 121.69(13) . 2
C16 O20 Mn3 150.49(14) . 2
C25 N1 C29 118.7(2) . .
C25 N1 Mn1 122.41(15) . .
C29 N1 Mn1 116.99(15) . .
C34 N2 C30 118.4(2) . .
C34 N2 Mn1 124.59(16) . .
C30 N2 Mn1 116.09(15) . .
C35 N3 C39 118.98(19) . .
C35 N3 Mn2 121.32(14) . .
C39 N3 Mn2 119.57(14) . .
C44 N4 C40 118.27(19) . .
C44 N4 Mn2 123.30(15) . .
C40 N4 Mn2 118.35(14) . .
C45 N5 C49 118.6(2) . .
C45 N5 Mn3 122.53(15) . .
C49 N5 Mn3 117.50(15) . .
C54 N6 C50 118.6(2) . .
C54 N6 Mn3 123.15(15) . .
C50 N6 Mn3 116.89(15) . .
C55 N7 C59 118.17(19) . .
C55 N7 Mn4 123.39(15) . .
C59 N7 Mn4 118.25(15) . .
C64 N8 C60 118.85(19) . .
C64 N8 Mn4 122.23(15) . .
C60 N8 Mn4 118.80(15) . .
O1 C1 O2 127.5(2) . .
O1 C1 C7 116.17(18) . .
O2 C1 C7 116.35(18) . .
O3 C2 O4 125.05(19) . .
O3 C2 C8 122.29(18) . .
O4 C2 C8 112.59(17) . .
O5 C3 O6 125.34(19) . .
O5 C3 C9 118.54(18) . .
O6 C3 C9 116.11(18) . .
O7 C4 O8 126.25(19) . .
O7 C4 C10 117.19(18) . .
O8 C4 C10 116.38(18) . .
O10 C5 O9 125.86(19) . .
O10 C5 C11 119.35(18) . .
O9 C5 C11 114.78(17) . .
O12 C6 O11 125.50(19) . .
O12 C6 C12 118.79(19) . .
O11 C6 C12 115.70(17) . .
C12 C7 C8 119.37(18) . .
C12 C7 C1 120.21(18) . .
C8 C7 C1 120.43(17) . .
C9 C8 C7 121.11(18) . .
C9 C8 C2 121.20(18) . .
C7 C8 C2 117.68(18) . .
C8 C9 C10 119.11(18) . .
C8 C9 C3 119.33(18) . .
C10 C9 C3 121.50(18) . .
C11 C10 C9 119.87(18) . .
C11 C10 C4 117.51(17) . .
C9 C10 C4 122.60(18) . .
C12 C11 C10 120.77(18) . .
C12 C11 C5 118.59(18) . .
C10 C11 C5 120.63(18) . .
C11 C12 C7 119.51(18) . .
C11 C12 C6 119.05(18) . .
C7 C12 C6 121.40(18) . .
O13 C13 O14 127.6(2) . .
O13 C13 C19 117.20(18) . .
O14 C13 C19 115.16(18) . .
O16 C14 O15 125.66(19) . .
O16 C14 C20 120.25(19) . .
O15 C14 C20 114.07(17) . .
O18 C15 O17 125.20(19) . .
O18 C15 C21 117.43(18) . .
O17 C15 C21 117.35(17) . .
O19 C16 O20 126.03(19) . .
O19 C16 C22 117.59(18) . .
O20 C16 C22 116.37(18) . .
O22 C17 O21 126.15(19) . .
O22 C17 C23 119.68(18) . .
O21 C17 C23 114.16(17) . .
O24 C18 O23 125.30(19) . .
O24 C18 C24 121.96(18) . .
O23 C18 C24 112.71(17) . .
C24 C19 C20 119.72(18) . .
C24 C19 C13 118.32(17) . .
C20 C19 C13 121.94(17) . .
C19 C20 C21 120.31(18) . .
C19 C20 C14 118.99(18) . .
C21 C20 C14 120.68(18) . .
C20 C21 C22 119.78(18) . .
C20 C21 C15 118.60(17) . .
C22 C21 C15 121.45(18) . .
C21 C22 C23 119.33(18) . .
C21 C22 C16 120.92(18) . .
C23 C22 C16 119.75(17) . .
C24 C23 C22 119.99(18) . .
C24 C23 C17 117.66(18) . .
C22 C23 C17 122.34(18) . .
C19 C24 C23 120.52(18) . .
C19 C24 C18 118.25(18) . .
C23 C24 C18 121.21(17) . .
N1 C25 C26 122.7(2) . .
C27 C26 C25 118.5(2) . .
C26 C27 C28 119.4(2) . .
C27 C28 C29 118.9(2) . .
N1 C29 C28 121.8(2) . .
N1 C29 C30 115.8(2) . .
C28 C29 C30 122.4(2) . .
N2 C30 C31 121.5(2) . .
N2 C30 C29 115.62(19) . .
C31 C30 C29 122.9(2) . .
C32 C31 C30 119.4(2) . .
C31 C32 C33 119.1(2) . .
C34 C33 C32 118.6(3) . .
N2 C34 C33 123.1(2) . .
N3 C35 C36 122.7(2) . .
C37 C36 C35 118.5(2) . .
C36 C37 C38 119.3(2) . .
C37 C38 C39 119.2(2) . .
N3 C39 C38 121.4(2) . .
N3 C39 C40 115.57(19) . .
C38 C39 C40 123.1(2) . .
N4 C40 C41 121.7(2) . .
N4 C40 C39 115.41(19) . .
C41 C40 C39 122.8(2) . .
C42 C41 C40 119.3(2) . .
C43 C42 C41 119.1(2) . .
C42 C43 C44 118.6(2) . .
N4 C44 C43 123.0(2) . .
N5 C45 C46 122.8(2) . .
C47 C46 C45 118.4(2) . .
C46 C47 C48 119.6(2) . .
C47 C48 C49 118.8(2) . .
N5 C49 C48 121.8(2) . .
N5 C49 C50 115.6(2) . .
C48 C49 C50 122.6(2) . .
N6 C50 C51 121.5(2) . .
N6 C50 C49 115.35(19) . .
C51 C50 C49 123.1(2) . .
C52 C51 C50 119.0(2) . .
C53 C52 C51 119.6(2) . .
C52 C53 C54 118.4(2) . .
N6 C54 C53 122.9(2) . .
N7 C55 C56 123.2(2) . .
C57 C56 C55 118.5(2) . .
C56 C57 C58 119.2(2) . .
C57 C58 C59 119.2(2) . .
N7 C59 C58 121.7(2) . .
N7 C59 C60 115.44(19) . .
C58 C59 C60 122.9(2) . .
N8 C60 C61 121.7(2) . .
N8 C60 C59 115.64(19) . .
C61 C60 C59 122.6(2) . .
C62 C61 C60 119.0(2) . .
C63 C62 C61 119.2(2) . .
C62 C63 C64 118.7(2) . .
N8 C64 C63 122.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1014(15) .
Mn1 O8 2.1127(15) 2_645
Mn1 O2W 2.2190(16) .
Mn1 O1W 2.2296(16) .
Mn1 N1 2.2315(18) .
Mn1 N2 2.2761(19) .
Mn2 O7 2.1625(15) 2_645
Mn2 O3W 2.1636(15) .
Mn2 O1 2.1675(15) .
Mn2 O4W 2.2504(16) .
Mn2 N3 2.2628(18) .
Mn2 N4 2.2929(18) .
Mn3 O14 2.1152(15) .
Mn3 O20 2.1207(15) 2_545
Mn3 O6W 2.1898(16) .
Mn3 O5W 2.2372(17) .
Mn3 N5 2.2464(19) .
Mn3 N6 2.2611(18) .
Mn4 O13 2.1462(15) .
Mn4 O19 2.1720(14) 2_545
Mn4 O7W 2.1819(15) .
Mn4 O8W 2.2339(16) .
Mn4 N8 2.2724(18) .
Mn4 N7 2.2817(18) .
O1 C1 1.248(3) .
O2 C1 1.251(3) .
O3 C2 1.214(3) .
O4 C2 1.313(2) .
O5 C3 1.231(3) .
O6 C3 1.287(3) .
O7 C4 1.254(2) .
O7 Mn2 2.1624(15) 2_655
O8 C4 1.255(3) .
O8 Mn1 2.1127(15) 2_655
O9 C5 1.285(3) .
O10 C5 1.231(3) .
O11 C6 1.286(3) .
O12 C6 1.228(3) .
O13 C13 1.244(3) .
O14 C13 1.254(3) .
O15 C14 1.295(3) .
O16 C14 1.223(3) .
O17 C15 1.280(3) .
O18 C15 1.233(3) .
O19 C16 1.248(2) .
O19 Mn4 2.1720(14) 2
O20 C16 1.261(2) .
O20 Mn3 2.1208(15) 2
O21 C17 1.290(2) .
O22 C17 1.227(3) .
O23 C18 1.309(2) .
O24 C18 1.216(3) .
N1 C25 1.337(3) .
N1 C29 1.351(3) .
N2 C34 1.341(3) .
N2 C30 1.350(3) .
N3 C35 1.343(3) .
N3 C39 1.345(3) .
N4 C44 1.343(3) .
N4 C40 1.352(3) .
N5 C45 1.339(3) .
N5 C49 1.344(3) .
N6 C54 1.338(3) .
N6 C50 1.352(3) .
N7 C55 1.341(3) .
N7 C59 1.349(3) .
N8 C64 1.342(3) .
N8 C60 1.344(3) .
C1 C7 1.513(3) .
C2 C8 1.508(3) .
C3 C9 1.516(3) .
C4 C10 1.518(3) .
C5 C11 1.511(3) .
C6 C12 1.514(3) .
C7 C12 1.399(3) .
C7 C8 1.404(3) .
C8 C9 1.394(3) .
C9 C10 1.400(3) .
C10 C11 1.398(3) .
C11 C12 1.395(3) .
C13 C19 1.519(3) .
C14 C20 1.511(3) .
C15 C21 1.521(3) .
C16 C22 1.515(3) .
C17 C23 1.512(3) .
C18 C24 1.508(3) .
C19 C24 1.389(3) .
C19 C20 1.397(3) .
C20 C21 1.398(3) .
C21 C22 1.404(3) .
C22 C23 1.408(3) .
C23 C24 1.392(3) .
C25 C26 1.385(3) .
C26 C27 1.384(4) .
C27 C28 1.385(4) .
C28 C29 1.387(3) .
C29 C30 1.483(3) .
C30 C31 1.396(3) .
C31 C32 1.381(4) .
C32 C33 1.384(4) .
C33 C34 1.383(3) .
C35 C36 1.385(3) .
C36 C37 1.380(3) .
C37 C38 1.389(3) .
C38 C39 1.393(3) .
C39 C40 1.482(3) .
C40 C41 1.391(3) .
C41 C42 1.384(3) .
C42 C43 1.381(4) .
C43 C44 1.388(3) .
C45 C46 1.389(3) .
C46 C47 1.374(4) .
C47 C48 1.385(4) .
C48 C49 1.393(3) .
C49 C50 1.490(3) .
C50 C51 1.390(3) .
C51 C52 1.383(4) .
C52 C53 1.378(4) .
C53 C54 1.383(3) .
C55 C56 1.385(3) .
C56 C57 1.380(4) .
C57 C58 1.382(4) .
C58 C59 1.395(3) .
C59 C60 1.486(3) .
C60 C61 1.393(3) .
C61 C62 1.386(4) .
C62 C63 1.382(3) .
C63 C64 1.386(3) .
