#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310342.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_4310342
loop_
_publ_author_name
'Cristina Cañada-Vilalta'
'William E. Streib'
'John C. Huffman'
'Ted A. O'Brien'
'Ernest R. Davidson'
'George Christou'
_publ_section_title
;
 Polynuclear Manganese Complexes with the Dicarboxylate Ligand
 m-Phenylenedipropionate: A Hexanuclear Mixed-Valence (3MnIII, 3MnIV)
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              101
_journal_page_last               115
_journal_paper_doi               10.1021/ic034973m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C57 H57 Mn3 N3 O13'
_chemical_formula_weight         1156.91
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 111.8298
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6348(4)
_cell_length_b                   32.4251(8)
_cell_length_c                   20.6235(5)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_cell_volume                     10326.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  10371
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        30.0033
_diffrn_reflns_theta_max         30.0033
_diffrn_reflns_theta_min         2.04331
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  103
_diffrn_standards_number         9194
_exptl_absorpt_coefficient_mu    0.7923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.6741
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         10371
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0117
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                10371
_reflns_number_total             30166
_reflns_threshold_expression     'Fo²> 2.33σ(Fo²)'
_cod_data_source_file            ic034973msi20030818_100625_3.cif
_cod_data_source_block           MSC01047
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310342
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
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_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.00584(6) 0.33417(3) 0.33616(4) 0.0152(3) Uani 1 0 .
MN2 MN 0.06522(6) 0.39986(3) 0.24394(5) 0.0158(3) Uani 1 0 .
MN3 MN -0.07714(6) 0.32737(3) 0.15755(5) 0.0168(3) Uani 1 0 .
O4 O 0.0019(3) 0.35532(13) 0.2513(2) 0.0163(15) Uani 1 0 .
N5 N 0.0101(3) 0.31228(16) 0.4340(3) 0.0192(18) Uani 1 0 .
C6 C 0.0408(4) 0.3354(2) 0.4909(3) 0.027(2) Uani 1 0 .
C7 C 0.0409(4) 0.3224(2) 0.5547(3) 0.035(3) Uani 1 0 .
C8 C 0.0098(4) 0.2836(2) 0.5602(3) 0.034(3) Uani 1 0 .
C9 C -0.0189(4) 0.2594(2) 0.5021(3) 0.029(3) Uani 1 0 .
C10 C -0.0201(4) 0.2751(2) 0.4400(3) 0.026(2) Uani 1 0 .
N11 N 0.1499(3) 0.44695(17) 0.2391(2) 0.021(2) Uani 1 0 .
C12 C 0.2304(4) 0.4369(2) 0.2419(3) 0.028(3) Uani 1 0 .
C13 C 0.2904(5) 0.4662(2) 0.2430(4) 0.034(3) Uani 1 0 .
C14 C 0.2673(5) 0.5072(3) 0.2402(4) 0.044(3) Uani 1 0 .
C15 C 0.1849(6) 0.5177(2) 0.2359(4) 0.040(3) Uani 1 0 .
C16 C 0.1279(5) 0.4862(2) 0.2354(3) 0.030(3) Uani 1 0 .
N17 N -0.1669(3) 0.29869(17) 0.0570(3) 0.024(2) Uani 1 0 .
C18 C -0.1852(4) 0.3166(2) -0.0051(3) 0.029(3) Uani 1 0 .
C19 C -0.2376(5) 0.2988(2) -0.0673(3) 0.039(3) Uani 1 0 .
C20 C -0.2743(4) 0.2608(2) -0.0659(4) 0.038(3) Uani 1 0 .
C21 C -0.2566(4) 0.2418(2) -0.0028(3) 0.033(3) Uani 1 0 .
C22 C -0.2022(4) 0.2613(2) 0.0574(3) 0.026(2) Uani 1 0 .
O23 O 0.1351(3) 0.33643(14) 0.3882(2) 0.0223(15) Uani 1 0 .
O24 O 0.1778(3) 0.38178(13) 0.3261(2) 0.0203(17) Uani 1 0 .
C25 C 0.1918(4) 0.3582(2) 0.3775(3) 0.017(2) Uani 1 0 .
C26 C 0.2842(4) 0.3555(2) 0.4296(3) 0.024(2) Uani 1 0 .
C27 C 0.3190(4) 0.3990(2) 0.4564(3) 0.028(2) Uani 1 0 .
C28 C 0.2648(4) 0.4200(2) 0.4905(3) 0.023(2) Uani 1 0 .
C29 C 0.2727(4) 0.4110(2) 0.5586(3) 0.033(3) Uani 1 0 .
C30 C 0.2175(5) 0.4287(2) 0.5875(3) 0.041(3) Uani 1 0 .
C31 C 0.1532(5) 0.4556(2) 0.5477(3) 0.034(3) Uani 1 0 .
C32 C 0.1430(4) 0.4652(2) 0.4787(3) 0.025(2) Uani 1 0 .
C33 C 0.2007(4) 0.4476(2) 0.4522(3) 0.024(2) Uani 1 0 .
C34 C 0.0691(4) 0.4912(2) 0.4325(3) 0.024(2) Uani 1 0 .
C35 C -0.0112(4) 0.4648(2) 0.3982(3) 0.025(3) Uani 1 0 .
C36 C 0.0051(4) 0.4291(2) 0.3579(3) 0.020(2) Uani 1 0 .
O37 O -0.0098(3) 0.39344(14) 0.3740(2) 0.0222(18) Uani 1 0 .
O38 O 0.0337(3) 0.43801(13) 0.3108(2) 0.0226(17) Uani 1 0 .
O39 O 0.1059(3) 0.37486(14) 0.1707(2) 0.0211(17) Uani 1 0 .
O40 O 0.0124(3) 0.32810(14) 0.1063(2) 0.0256(17) Uani 1 0 .
C41 C 0.0784(4) 0.3498(2) 0.1203(3) 0.019(2) Uani 1 0 .
C42 C 0.1317(4) 0.3466(2) 0.0747(3) 0.022(2) Uani 1 0 .
C43 C 0.1409(4) 0.3885(2) 0.0444(3) 0.025(2) Uani 1 0 .
C44 C 0.0539(4) 0.4072(2) 0.0035(3) 0.022(2) Uani 1 0 .
C45 C 0.0042(5) 0.3925(2) -0.0618(3) 0.035(3) Uani 1 0 .
C46 C -0.0789(5) 0.4075(3) -0.0972(3) 0.044(3) Uani 1 0 .
C47 C -0.1127(4) 0.4373(2) -0.0661(4) 0.035(3) Uani 1 0 .
C48 C -0.0648(5) 0.4518(2) 0.0006(3) 0.025(3) Uani 1 0 .
C49 C 0.0189(4) 0.4371(2) 0.0339(3) 0.021(2) Uani 1 0 .
C50 C -0.1036(4) 0.4804(2) 0.0390(3) 0.028(3) Uani 1 0 .
C51 C -0.1566(4) 0.4557(2) 0.0733(3) 0.025(3) Uani 1 0 .
C52 C -0.1034(4) 0.4219(2) 0.1209(3) 0.019(2) Uani 1 0 .
O53 O -0.0334(3) 0.43358(13) 0.1681(2) 0.0221(17) Uani 1 0 .
O54 O -0.1314(3) 0.38617(14) 0.1104(2) 0.0244(18) Uani 1 0 .
O55 O 0.0234(3) 0.27077(13) 0.3134(2) 0.0208(16) Uani 1 0 .
O56 O -0.0281(3) 0.26593(13) 0.1963(2) 0.0214(16) Uani 1 0 .
C57 C 0.0047(4) 0.2515(2) 0.2566(3) 0.018(2) Uani 1 0 .
C58 C 0.0256(4) 0.2051(2) 0.2642(3) 0.021(2) Uani 1 0 .
C59 C -0.0347(4) 0.18127(19) 0.2926(3) 0.024(2) Uani 1 0 .
C60 C -0.1283(4) 0.18469(19) 0.2447(3) 0.021(2) Uani 1 0 .
C61 C -0.1629(4) 0.1578(2) 0.1901(3) 0.029(3) Uani 1 0 .
C62 C -0.2464(4) 0.1639(2) 0.1399(3) 0.031(2) Uani 1 0 .
C63 C -0.2933(4) 0.1980(2) 0.1459(3) 0.030(2) Uani 1 0 .
C64 C -0.2592(4) 0.22588(18) 0.2015(3) 0.022(2) Uani 1 0 .
C65 C -0.1775(4) 0.21839(17) 0.2508(3) 0.019(2) Uani 1 0 .
C66 C -0.3100(4) 0.26492(18) 0.2016(3) 0.024(2) Uani 1 0 .
C67 C -0.2647(4) 0.2959(2) 0.2578(3) 0.021(2) Uani 1 0 .
C68 C -0.1829(4) 0.31361(19) 0.2510(3) 0.018(2) Uani 1 0 .
O69 O -0.1222(3) 0.32257(14) 0.3077(2) 0.0205(16) Uani 1 0 .
O70 O -0.1815(3) 0.31822(14) 0.1917(2) 0.0244(16) Uani 1 0 .
MN71 MN 0.51338(6) 0.33407(3) 0.34706(4) 0.0159(3) Uani 1 0 .
MN72 MN 0.56401(6) 0.40314(3) 0.24582(4) 0.0150(3) Uani 1 0 .
MN73 MN 0.42653(6) 0.33246(3) 0.16758(4) 0.0134(3) Uani 1 0 .
O74 O 0.5006(3) 0.35759(12) 0.2473(2) 0.0150(15) Uani 1 0 .
N75 N 0.5183(3) 0.30959(17) 0.4542(3) 0.0204(19) Uani 1 0 .
C76 C 0.5032(4) 0.3349(2) 0.4999(3) 0.025(2) Uani 1 0 .
C77 C 0.4787(4) 0.3208(2) 0.5541(3) 0.028(2) Uani 1 0 .
C78 C 0.4726(4) 0.2788(2) 0.5626(3) 0.028(2) Uani 1 0 .
C79 C 0.4905(4) 0.2527(2) 0.5173(3) 0.025(2) Uani 1 0 .
C80 C 0.5122(4) 0.2692(2) 0.4648(3) 0.024(2) Uani 1 0 .
N81 N 0.6409(3) 0.45337(17) 0.2429(2) 0.022(2) Uani 1 0 .
C82 C 0.7206(5) 0.4467(2) 0.2414(3) 0.028(3) Uani 1 0 .
C83 C 0.7727(4) 0.4798(2) 0.2397(3) 0.032(3) Uani 1 0 .
C84 C 0.7435(5) 0.5190(3) 0.2407(4) 0.041(3) Uani 1 0 .
C85 C 0.6630(5) 0.5258(2) 0.2422(4) 0.038(3) Uani 1 0 .
C86 C 0.6128(4) 0.4920(2) 0.2431(3) 0.025(2) Uani 1 0 .
N87 N 0.3399(3) 0.30246(16) 0.0779(2) 0.0183(18) Uani 1 0 .
C88 C 0.3217(4) 0.3172(2) 0.0137(3) 0.024(2) Uani 1 0 .
C89 C 0.2621(4) 0.2994(2) -0.0451(3) 0.030(3) Uani 1 0 .
C90 C 0.2184(4) 0.2644(2) -0.0375(3) 0.031(3) Uani 1 0 .
C91 C 0.2367(4) 0.2493(2) 0.0284(3) 0.026(2) Uani 1 0 .
C92 C 0.2974(4) 0.26840(19) 0.0847(3) 0.021(2) Uani 1 0 .
O93 O 0.6786(3) 0.38333(13) 0.3220(2) 0.0207(17) Uani 1 0 .
O94 O 0.6497(3) 0.34090(14) 0.3960(2) 0.0243(16) Uani 1 0 .
C95 C 0.7005(4) 0.3620(2) 0.3773(3) 0.019(2) Uani 1 0 .
C96 C 0.7953(4) 0.3621(2) 0.4240(3) 0.024(2) Uani 1 0 .
C97 C 0.8290(4) 0.4056(2) 0.4449(3) 0.027(2) Uani 1 0 .
C98 C 0.7791(4) 0.4279(2) 0.4820(3) 0.025(2) Uani 1 0 .
C99 C 0.7980(4) 0.4219(2) 0.5519(3) 0.032(3) Uani 1 0 .
C100 C 0.7465(5) 0.4403(2) 0.5844(3) 0.037(3) Uani 1 0 .
C101 C 0.6767(5) 0.4637(2) 0.5462(4) 0.035(3) Uani 1 0 .
C102 C 0.6563(4) 0.4704(2) 0.4764(3) 0.027(3) Uani 1 0 .
C103 C 0.7091(4) 0.4526(2) 0.4450(3) 0.024(2) Uani 1 0 .
C104 C 0.5777(5) 0.4938(2) 0.4333(4) 0.030(3) Uani 1 0 .
C105 C 0.4967(4) 0.4658(2) 0.4081(3) 0.028(3) Uani 1 0 .
C106 C 0.5067(4) 0.4290(2) 0.3655(3) 0.019(2) Uani 1 0 .
O107 O 0.5303(3) 0.43760(13) 0.3157(2) 0.0201(17) Uani 1 0 .
O108 O 0.4908(3) 0.39421(14) 0.3821(2) 0.0240(18) Uani 1 0 .
O109 O 0.5366(3) 0.27254(13) 0.3184(2) 0.0209(16) Uani 1 0 .
O110 O 0.4709(3) 0.27129(13) 0.2023(2) 0.0189(15) Uani 1 0 .
C111 C 0.5138(4) 0.2551(2) 0.2604(3) 0.018(2) Uani 1 0 .
C112 C 0.5393(4) 0.2101(2) 0.2603(3) 0.023(2) Uani 1 0 .
C113 C 0.5017(4) 0.1830(2) 0.3027(3) 0.026(2) Uani 1 0 .
C114 C 0.4049(4) 0.18652(19) 0.2754(3) 0.025(2) Uani 1 0 .
C115 C 0.3533(4) 0.1640(2) 0.2186(4) 0.037(3) Uani 1 0 .
C116 C 0.2648(4) 0.1708(2) 0.1873(4) 0.045(3) Uani 1 0 .
C117 C 0.2278(4) 0.2022(2) 0.2144(4) 0.036(3) Uani 1 0 .
C118 C 0.2777(4) 0.22474(18) 0.2718(3) 0.024(2) Uani 1 0 .
C119 C 0.3664(4) 0.21669(18) 0.3017(3) 0.025(2) Uani 1 0 .
C120 C 0.2399(4) 0.26135(19) 0.2969(3) 0.025(2) Uani 1 0 .
C121 C 0.2332(4) 0.2984(2) 0.2508(3) 0.021(2) Uani 1 0 .
C122 C 0.3212(4) 0.3154(2) 0.2571(3) 0.017(2) Uani 1 0 .
O123 O 0.3791(3) 0.31828(14) 0.3162(2) 0.0218(16) Uani 1 0 .
O124 O 0.3272(2) 0.32564(14) 0.20002(19) 0.0206(15) Uani 1 0 .
O125 O 0.6065(3) 0.38045(14) 0.1712(2) 0.0214(17) Uani 1 0 .
O126 O 0.5077(3) 0.33308(14) 0.11373(19) 0.0195(15) Uani 1 0 .
C127 C 0.5752(4) 0.3547(2) 0.1235(3) 0.017(2) Uani 1 0 .
C128 C 0.6212(4) 0.3488(2) 0.0730(3) 0.024(2) Uani 1 0 .
C129 C 0.6270(5) 0.3894(2) 0.0364(4) 0.030(3) Uani 1 0 .
C130 C 0.5377(5) 0.4077(2) -0.0016(3) 0.029(3) Uani 1 0 .
C131 C 0.4831(5) 0.3918(2) -0.0649(4) 0.039(3) Uani 1 0 .
C132 C 0.3999(5) 0.4067(3) -0.0961(3) 0.047(3) Uani 1 0 .
C133 C 0.3703(5) 0.4369(3) -0.0635(3) 0.037(3) Uani 1 0 .
C134 C 0.4231(5) 0.4530(2) 0.0003(3) 0.025(3) Uani 1 0 .
C135 C 0.5073(4) 0.4384(2) 0.0301(3) 0.025(3) Uani 1 0 .
C136 C 0.3885(4) 0.4820(2) 0.0404(3) 0.027(3) Uani 1 0 .
C137 C 0.3388(4) 0.4576(2) 0.0779(3) 0.025(3) Uani 1 0 .
C138 C 0.3940(4) 0.4244(2) 0.1248(3) 0.018(2) Uani 1 0 .
O139 O 0.4646(3) 0.43591(13) 0.1710(2) 0.0225(17) Uani 1 0 .
O140 O 0.3674(3) 0.38767(13) 0.1149(2) 0.0205(17) Uani 1 0 .
C141 C 0.1064(4) 0.1115(2) 0.2084(3) 0.022(2) Uani 1 0 .
C142 C 0.1467(5) 0.1164(2) 0.2769(4) 0.043(3) Uani 1 0 .
C143 C 0.1308(5) 0.0922(3) 0.3263(4) 0.045(4) Uani 1 0 .
C144 C 0.0708(6) 0.0619(3) 0.3034(5) 0.053(4) Uani 1 0 .
C145 C 0.0296(5) 0.0570(3) 0.2328(5) 0.058(4) Uani 1 0 .
C146 C 0.0491(5) 0.0817(3) 0.1877(4) 0.046(3) Uani 1 0 .
C147 C 0.6697(5) 0.1171(2) 0.2685(5) 0.050(4) Uani 1 0 .
C148 C 0.6646(5) 0.1011(3) 0.3271(5) 0.050(4) Uani 1 0 .
C149 C 0.5948(7) 0.0750(3) 0.3185(6) 0.070(6) Uani 1 0 .
C150 C 0.5363(5) 0.0652(3) 0.2583(6) 0.050(4) Uani 1 0 .
C151 C 0.5446(5) 0.0807(3) 0.2032(5) 0.060(4) Uani 1 0 .
C152 C 0.6103(5) 0.1073(2) 0.2046(4) 0.040(3) Uani 1 0 .
H1 H 0.0639 0.3619 0.4879 0.039 Uiso 1 0 .
H2 H 0.0616 0.3401 0.5945 0.0465 Uiso 1 0 .
H3 H 0.0098 0.2739 0.6035 0.0463 Uiso 1 0 .
H4 H -0.0381 0.2322 0.5045 0.0416 Uiso 1 0 .
H5 H -0.0443 0.2584 0.399 0.0391 Uiso 1 0 .
H6 H 0.2461 0.4087 0.2436 0.039 Uiso 1 0 .
H7 H 0.3461 0.4586 0.2458 0.0472 Uiso 1 0 .
H8 H 0.3077 0.528 0.2413 0.0559 Uiso 1 0 .
H9 H 0.1676 0.5456 0.2331 0.0504 Uiso 1 0 .
H10 H 0.072 0.4931 0.2325 0.0428 Uiso 1 0 .
H11 H -0.1611 0.3426 -0.007 0.0421 Uiso 1 0 .
H12 H -0.2489 0.3126 -0.1104 0.05 Uiso 1 0 .
H13 H -0.3106 0.2482 -0.1078 0.0511 Uiso 1 0 .
H14 H -0.281 0.2155 -0.0001 0.0452 Uiso 1 0 .
H15 H -0.1893 0.2474 0.1004 0.0389 Uiso 1 0 .
H16 H 0.2852 0.3391 0.4683 0.0359 Uiso 1 0 .
H17 H 0.3195 0.3433 0.4082 0.0359 Uiso 1 0 .
H18 H 0.3765 0.3963 0.4893 0.0402 Uiso 1 0 .
H19 H 0.3189 0.4149 0.4178 0.0402 Uiso 1 0 .
H20 H 0.3165 0.3924 0.5859 0.0445 Uiso 1 0 .
H21 H 0.2238 0.4225 0.6342 0.052 Uiso 1 0 .
H22 H 0.1145 0.4672 0.5669 0.0464 Uiso 1 0 .
H23 H 0.1961 0.4547 0.4064 0.0362 Uiso 1 0 .
H24 H 0.0567 0.512 0.4598 0.0362 Uiso 1 0 .
H25 H 0.0852 0.5037 0.3975 0.0362 Uiso 1 0 .
H26 H -0.0297 0.4544 0.4332 0.038 Uiso 1 0 .
H27 H -0.0555 0.4816 0.3667 0.038 Uiso 1 0 .
H28 H 0.1878 0.3365 0.1022 0.034 Uiso 1 0 .
H29 H 0.1043 0.3281 0.0375 0.034 Uiso 1 0 .
H30 H 0.1724 0.4065 0.0815 0.0368 Uiso 1 0 .
H31 H 0.1723 0.385 0.0143 0.0368 Uiso 1 0 .
H32 H 0.0271 0.3721 -0.0829 0.0466 Uiso 1 0 .
H33 H -0.1124 0.3975 -0.1423 0.055 Uiso 1 0 .
H34 H -0.1685 0.4477 -0.0906 0.0484 Uiso 1 0 .
H35 H 0.0533 0.4478 0.0786 0.033 Uiso 1 0 .
H36 H -0.0577 0.4943 0.0743 0.0402 Uiso 1 0 .
H37 H -0.1398 0.4996 0.0071 0.0402 Uiso 1 0 .
H38 H -0.1765 0.474 0.0998 0.0366 Uiso 1 0 .
H39 H -0.2047 0.4434 0.0376 0.0366 Uiso 1 0 .
H40 H 0.0191 0.1942 0.2199 0.0338 Uiso 1 0 .
H41 H 0.0837 0.2015 0.2957 0.0338 Uiso 1 0 .
H42 H -0.0189 0.1529 0.2973 0.036 Uiso 1 0 .
H43 H -0.0287 0.1921 0.3369 0.036 Uiso 1 0 .
H44 H -0.1307 0.1344 0.1862 0.0403 Uiso 1 0 .
H45 H -0.2699 0.145 0.102 0.0436 Uiso 1 0 .
H46 H -0.3495 0.2026 0.1117 0.0414 Uiso 1 0 .
H47 H -0.1544 0.2367 0.2891 0.0309 Uiso 1 0 .
H48 H -0.3236 0.2781 0.1575 0.0371 Uiso 1 0 .
H49 H -0.3626 0.2569 0.2065 0.0371 Uiso 1 0 .
H50 H -0.3031 0.3175 0.2563 0.0339 Uiso 1 0 .
H51 H -0.2481 0.2821 0.3023 0.0339 Uiso 1 0 .
H52 H 0.5085 0.3638 0.4952 0.0374 Uiso 1 0 .
H53 H 0.4662 0.3399 0.5844 0.0404 Uiso 1 0 .
H54 H 0.4564 0.2683 0.5991 0.0404 Uiso 1 0 .
H55 H 0.4879 0.2238 0.5224 0.0382 Uiso 1 0 .
H56 H 0.5243 0.2506 0.4339 0.0366 Uiso 1 0 .
H57 H 0.7403 0.4196 0.2413 0.0399 Uiso 1 0 .
H58 H 0.8276 0.4753 0.2382 0.0464 Uiso 1 0 .
H59 H 0.7789 0.5417 0.2398 0.0527 Uiso 1 0 .
H60 H 0.642 0.5531 0.2425 0.0502 Uiso 1 0 .
H61 H 0.5569 0.4964 0.2438 0.0368 Uiso 1 0 .
H62 H 0.3513 0.3412 0.0082 0.0365 Uiso 1 0 .
H63 H 0.251 0.3111 -0.0895 0.0433 Uiso 1 0 .
H64 H 0.1767 0.2512 -0.0769 0.0442 Uiso 1 0 .
H65 H 0.2072 0.2257 0.0355 0.0387 Uiso 1 0 .
H66 H 0.31 0.2571 0.1298 0.0336 Uiso 1 0 .
H67 H 0.8032 0.3465 0.4645 0.0354 Uiso 1 0 .
H68 H 0.8275 0.3497 0.399 0.0354 Uiso 1 0 .
H69 H 0.8883 0.4045 0.4748 0.0388 Uiso 1 0 .
H70 H 0.824 0.421 0.4038 0.0388 Uiso 1 0 .
H71 H 0.8463 0.4055 0.5785 0.0435 Uiso 1 0 .
H72 H 0.761 0.4366 0.633 0.0502 Uiso 1 0 .
H73 H 0.6421 0.4758 0.569 0.046 Uiso 1 0 .
H74 H 0.6966 0.4575 0.3967 0.0359 Uiso 1 0 .
H75 H 0.5686 0.5155 0.4604 0.0419 Uiso 1 0 .
H76 H 0.5864 0.5048 0.3937 0.0419 Uiso 1 0 .
H77 H 0.4861 0.4559 0.4474 0.0392 Uiso 1 0 .
H78 H 0.4483 0.4818 0.3794 0.0392 Uiso 1 0 .
H79 H 0.5185 0.2003 0.2134 0.0345 Uiso 1 0 .
H80 H 0.6007 0.2079 0.2796 0.0345 Uiso 1 0 .
H81 H 0.5175 0.1551 0.3 0.0379 Uiso 1 0 .
H82 H 0.5249 0.1917 0.3503 0.0379 Uiso 1 0 .
H83 H 0.3795 0.1432 0.2007 0.0484 Uiso 1 0 .
H84 H 0.2303 0.1545 0.1493 0.0565 Uiso 1 0 .
H85 H 0.1673 0.2078 0.1927 0.0476 Uiso 1 0 .
H86 H 0.4015 0.2321 0.3414 0.0376 Uiso 1 0 .
H87 H 0.1839 0.2542 0.296 0.0381 Uiso 1 0 .
H88 H 0.2764 0.2679 0.3438 0.0381 Uiso 1 0 .
H89 H 0.2023 0.2906 0.2033 0.0323 Uiso 1 0 .
H90 H 0.2017 0.3196 0.263 0.0323 Uiso 1 0 .
H91 H 0.6775 0.3387 0.0977 0.0366 Uiso 1 0 .
H92 H 0.5893 0.3293 0.0384 0.0366 Uiso 1 0 .
H93 H 0.6611 0.4085 0.0705 0.0425 Uiso 1 0 .
H94 H 0.6534 0.3842 0.0037 0.0425 Uiso 1 0 .
H95 H 0.5024 0.3709 -0.0872 0.0518 Uiso 1 0 .
H96 H 0.3622 0.3961 -0.1404 0.0586 Uiso 1 0 .
H97 H 0.3122 0.4468 -0.0853 0.0487 Uiso 1 0 .
H98 H 0.5442 0.4494 0.0727 0.0385 Uiso 1 0 .
H99 H 0.435 0.4965 0.0738 0.0393 Uiso 1 0 .
H100 H 0.3501 0.5012 0.0088 0.0393 Uiso 1 0 .
H101 H 0.3206 0.4762 0.1053 0.0373 Uiso 1 0 .
H102 H 0.2894 0.4451 0.0437 0.0373 Uiso 1 0 .
H103 H 0.122 0.1296 0.1762 0.0438 Uiso 1 0 .
H104 H 0.1891 0.1379 0.2944 0.0526 Uiso 1 0 .
H105 H 0.1613 0.0967 0.3749 0.0574 Uiso 1 0 .
H106 H 0.0572 0.0448 0.3348 0.0659 Uiso 1 0 .
H107 H -0.0125 0.0356 0.2156 0.0694 Uiso 1 0 .
H108 H 0.0175 0.0769 0.1388 0.0565 Uiso 1 0 .
H109 H 0.7168 0.1357 0.2715 0.0615 Uiso 1 0 .
H110 H 0.7077 0.1078 0.372 0.0615 Uiso 1 0 .
H111 H 0.591 0.0636 0.3606 0.0829 Uiso 1 0 .
H112 H 0.4861 0.0475 0.2546 0.0644 Uiso 1 0 .
H113 H 0.5029 0.0734 0.1573 0.0726 Uiso 1 0 .
H114 H 0.6146 0.1182 0.1634 0.0532 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 MN1 O23 98.32(17) . . . no
O4 MN1 O37 92.65(17) . . . no
O4 MN1 O55 96.18(17) . . . no
O4 MN1 O69 97.52(17) . . . no
O4 MN1 N5 177.93(19) . . . no
O23 MN1 O37 91.36(17) . . . no
O23 MN1 O55 86.93(17) . . . no
O23 MN1 O69 163.88(17) . . . no
O23 MN1 N5 81.58(17) . . . no
O37 MN1 O55 171.16(16) . . . no
O37 MN1 O69 90.85(17) . . . no
O37 MN1 N5 85.29(18) . . . no
O55 MN1 O69 88.45(17) . . . no
O55 MN1 N5 85.88(18) . . . no
O69 MN1 N5 82.69(17) . . . no
O4 MN2 O24 94.66(17) . . . no
O4 MN2 O38 96.93(17) . . . no
O4 MN2 O39 96.18(18) . . . no
O4 MN2 O53 99.11(18) . . . no
O4 MN2 N11 173.8(2) . . . no
O24 MN2 O38 90.00(17) . . . no
O24 MN2 O39 92.57(17) . . . no
O24 MN2 O53 164.86(17) . . . no
O24 MN2 N11 80.09(18) . . . no
O38 MN2 O39 166.39(18) . . . no
O38 MN2 O53 82.14(17) . . . no
O38 MN2 N11 86.42(19) . . . no
O39 MN2 O53 92.19(17) . . . no
O39 MN2 N11 80.87(19) . . . no
O53 MN2 N11 86.49(19) . . . no
O4 MN3 O40 97.99(16) . . . no
O4 MN3 O54 92.70(16) . . . no
O4 MN3 O56 92.05(16) . . . no
O4 MN3 O70 93.69(16) . . . no
O4 MN3 N17 177.64(17) . . . no
O40 MN3 O54 91.12(17) . . . no
O40 MN3 O56 87.51(17) . . . no
O40 MN3 O70 168.03(17) . . . no
O40 MN3 N17 83.92(17) . . . no
O54 MN3 O56 175.20(17) . . . no
O54 MN3 O70 90.89(17) . . . no
O54 MN3 N17 85.86(18) . . . no
O56 MN3 O70 89.52(17) . . . no
O56 MN3 N17 89.41(18) . . . no
O70 MN3 N17 84.46(17) . . . no
O74 MN71 O94 97.32(16) . . . no
O74 MN71 O108 91.87(16) . . . no
O74 MN71 O109 91.75(15) . . . no
O74 MN71 O123 94.59(15) . . . no
O74 MN71 N75 176.39(17) . . . no
O94 MN71 O108 91.98(17) . . . no
O94 MN71 O109 87.62(17) . . . no
O94 MN71 O123 167.52(17) . . . no
O94 MN71 N75 85.97(17) . . . no
O108 MN71 O109 176.39(16) . . . no
O108 MN71 O123 91.34(17) . . . no
O108 MN71 N75 86.52(17) . . . no
O109 MN71 O123 88.31(17) . . . no
O109 MN71 N75 89.87(17) . . . no
O123 MN71 N75 82.22(17) . . . no
O74 MN72 O93 96.39(18) . . . no
O74 MN72 O107 96.80(17) . . . no
O74 MN72 O125 94.85(18) . . . no
O74 MN72 O139 96.91(18) . . . no
O74 MN72 N81 177.1(2) . . . no
O93 MN72 O107 92.90(17) . . . no
O93 MN72 O125 88.97(16) . . . no
O93 MN72 O139 166.60(17) . . . no
O93 MN72 N81 82.11(19) . . . no
O107 MN72 O125 167.92(17) . . . no
O107 MN72 O139 83.87(17) . . . no
O107 MN72 N81 85.74(19) . . . no
O125 MN72 O139 91.57(17) . . . no
O125 MN72 N81 82.69(19) . . . no
O139 MN72 N81 84.67(19) . . . no
O74 MN73 O110 94.53(17) . . . no
O74 MN73 O124 96.42(17) . . . no
O74 MN73 O126 97.07(17) . . . no
O74 MN73 O140 96.44(17) . . . no
O74 MN73 N87 178.23(18) . . . no
O110 MN73 O124 90.61(17) . . . no
O110 MN73 O126 88.59(17) . . . no
O110 MN73 O140 169.01(16) . . . no
O110 MN73 N87 84.50(18) . . . no
O124 MN73 O126 166.51(16) . . . no
O124 MN73 O140 88.97(17) . . . no
O124 MN73 N87 82.12(17) . . . no
O126 MN73 O140 89.26(17) . . . no
O126 MN73 N87 84.39(17) . . . no
O140 MN73 N87 84.56(18) . . . no
MN1 O4 MN2 123.4(2) . . . no
MN1 O4 MN3 120.0(2) . . . no
MN2 O4 MN3 116.61(19) . . . no
MN1 O23 C25 130.3(4) . . . no
MN2 O24 C25 133.2(4) . . . no
MN1 O37 C36 132.3(4) . . . no
MN2 O38 C36 129.7(4) . . . no
MN2 O39 C41 138.3(4) . . . no
MN3 O40 C41 127.8(4) . . . no
MN2 O53 C52 131.0(4) . . . no
MN3 O54 C52 132.4(4) . . . no
MN1 O55 C57 131.9(4) . . . no
MN3 O56 C57 132.0(4) . . . no
MN1 O69 C68 134.8(4) . . . no
MN3 O70 C68 131.3(4) . . . no
MN71 O74 MN72 117.10(19) . . . no
MN71 O74 MN73 119.9(2) . . . no
MN72 O74 MN73 123.0(2) . . . no
MN72 O93 C95 136.8(4) . . . no
MN71 O94 C95 129.3(4) . . . no
MN72 O107 C106 134.4(4) . . . no
MN71 O108 C106 130.6(4) . . . no
MN71 O109 C111 131.3(4) . . . no
MN73 O110 C111 134.9(4) . . . no
MN71 O123 C122 130.6(4) . . . no
MN73 O124 C122 134.3(4) . . . no
MN72 O125 C127 132.2(4) . . . no
MN73 O126 C127 129.9(4) . . . no
MN72 O139 C138 131.8(4) . . . no
MN73 O140 C138 130.0(4) . . . no
MN1 N5 C6 121.3(4) . . . no
MN1 N5 C10 120.9(4) . . . no
C6 N5 C10 117.8(5) . . . no
MN2 N11 C12 119.3(5) . . . no
MN2 N11 C16 121.8(5) . . . no
C12 N11 C16 118.8(6) . . . no
MN3 N17 C18 122.6(5) . . . no
MN3 N17 C22 120.4(4) . . . no
C18 N17 C22 116.9(6) . . . no
MN71 N75 C76 120.7(4) . . . no
MN71 N75 C80 120.8(4) . . . no
C76 N75 C80 116.0(5) . . . no
MN72 N81 C82 119.4(5) . . . no
MN72 N81 C86 120.8(4) . . . no
C82 N81 C86 119.7(6) . . . no
MN73 N87 C88 122.3(4) . . . no
MN73 N87 C92 120.1(4) . . . no
C88 N87 C92 117.6(5) . . . no
N5 C6 C7 122.2(6) . . . no
N5 C6 H1 119.2(6) . . . no
C7 C6 H1 118.6(6) . . . no
C6 C7 C8 119.3(6) . . . no
C6 C7 H2 120.4(7) . . . no
C8 C7 H2 120.3(6) . . . no
C7 C8 C9 118.3(6) . . . no
C7 C8 H3 120.9(7) . . . no
C9 C8 H3 120.8(7) . . . no
C8 C9 C10 119.0(6) . . . no
C8 C9 H4 120.4(6) . . . no
C10 C9 H4 120.5(7) . . . no
N5 C10 C9 123.3(6) . . . no
N5 C10 H5 118.5(6) . . . no
C9 C10 H5 118.2(6) . . . no
N11 C12 C13 122.2(7) . . . no
N11 C12 H6 119.2(6) . . . no
C13 C12 H6 118.6(7) . . . no
C12 C13 C14 118.5(7) . . . no
C12 C13 H7 121.0(8) . . . no
C14 C13 H7 120.4(8) . . . no
C13 C14 C15 119.6(7) . . . no
C13 C14 H8 120.1(9) . . . no
C15 C14 H8 120.3(9) . . . no
C14 C15 C16 118.4(7) . . . no
C14 C15 H9 120.8(8) . . . no
C16 C15 H9 120.8(9) . . . no
N11 C16 C15 122.4(7) . . . no
N11 C16 H10 118.8(7) . . . no
C15 C16 H10 118.8(8) . . . no
N17 C18 C19 123.3(7) . . . no
N17 C18 H11 118.8(7) . . . no
C19 C18 H11 117.9(7) . . . no
C18 C19 C20 119.1(6) . . . no
C18 C19 H12 120.6(8) . . . no
C20 C19 H12 120.3(7) . . . no
C19 C20 C21 118.8(6) . . . no
C19 C20 H13 120.4(7) . . . no
C21 C20 H13 120.8(8) . . . no
C20 C21 C22 118.8(6) . . . no
C20 C21 H14 120.7(7) . . . no
C22 C21 H14 120.4(7) . . . no
N17 C22 C21 123.1(6) . . . no
N17 C22 H15 119.1(6) . . . no
C21 C22 H15 117.8(6) . . . no
O23 C25 O24 124.8(6) . . . no
O23 C25 C26 118.2(6) . . . no
O24 C25 C26 117.0(6) . . . no
C25 C26 C27 110.3(5) . . . no
C25 C26 H16 108.8(6) . . . no
C25 C26 H17 109.7(6) . . . no
C27 C26 H16 108.7(6) . . . no
C27 C26 H17 109.5(6) . . . no
H16 C26 H17 109.9(7) . . . no
C26 C27 C28 111.9(5) . . . no
C26 C27 H18 108.4(6) . . . no
C26 C27 H19 108.3(6) . . . no
C28 C27 H18 109.2(6) . . . no
C28 C27 H19 109.3(6) . . . no
H18 C27 H19 109.6(7) . . . no
C27 C28 C29 122.0(6) . . . no
C27 C28 C33 119.6(6) . . . no
C29 C28 C33 118.2(6) . . . no
C28 C29 C30 121.1(6) . . . no
C28 C29 H20 119.6(7) . . . no
C30 C29 H20 119.3(6) . . . no
C29 C30 C31 119.5(6) . . . no
C29 C30 H21 120.3(7) . . . no
C31 C30 H21 120.2(7) . . . no
C30 C31 C32 121.0(6) . . . no
C30 C31 H22 119.7(7) . . . no
C32 C31 H22 119.3(7) . . . no
C31 C32 C33 117.9(6) . . . no
C31 C32 C34 121.9(6) . . . no
C33 C32 C34 120.1(6) . . . no
C28 C33 C32 122.3(6) . . . no
C28 C33 H23 118.8(7) . . . no
C32 C33 H23 118.9(7) . . . no
C32 C34 C35 110.4(6) . . . no
C32 C34 H24 109.3(6) . . . no
C32 C34 H25 109.0(6) . . . no
C35 C34 H24 109.1(6) . . . no
C35 C34 H25 109.4(6) . . . no
H24 C34 H25 109.6(6) . . . no
C34 C35 C36 112.5(5) . . . no
C34 C35 H26 109.0(6) . . . no
C34 C35 H27 108.6(6) . . . no
C36 C35 H26 108.7(6) . . . no
C36 C35 H27 108.3(6) . . . no
H26 C35 H27 109.7(6) . . . no
O37 C36 O38 125.8(6) . . . no
O37 C36 C35 117.9(6) . . . no
O38 C36 C35 116.3(6) . . . no
O39 C41 O40 125.0(6) . . . no
O39 C41 C42 115.9(6) . . . no
O40 C41 C42 119.1(6) . . . no
C41 C42 C43 111.3(5) . . . no
C41 C42 H28 109.0(5) . . . no
C41 C42 H29 109.3(6) . . . no
C43 C42 H28 108.8(6) . . . no
C43 C42 H29 108.8(6) . . . no
H28 C42 H29 109.7(6) . . . no
C42 C43 C44 111.5(5) . . . no
C42 C43 H30 109.1(6) . . . no
C42 C43 H31 108.8(6) . . . no
C44 C43 H30 109.3(6) . . . no
C44 C43 H31 109.1(6) . . . no
H30 C43 H31 108.9(6) . . . no
C43 C44 C45 120.8(6) . . . no
C43 C44 C49 120.2(6) . . . no
C45 C44 C49 118.7(6) . . . no
C44 C45 C46 120.7(7) . . . no
C44 C45 H32 119.5(7) . . . no
C46 C45 H32 119.7(7) . . . no
C45 C46 C47 119.7(7) . . . no
C45 C46 H33 120.2(8) . . . no
C47 C46 H33 120.0(8) . . . no
C46 C47 C48 120.7(7) . . . no
C46 C47 H34 119.4(7) . . . no
C48 C47 H34 119.9(8) . . . no
C47 C48 C49 118.3(7) . . . no
C47 C48 C50 121.8(6) . . . no
C49 C48 C50 119.8(6) . . . no
C44 C49 C48 121.8(6) . . . no
C44 C49 H35 119.2(7) . . . no
C48 C49 H35 119.1(7) . . . no
C48 C50 C51 110.4(6) . . . no
C48 C50 H36 108.4(6) . . . no
C48 C50 H37 109.1(6) . . . no
C51 C50 H36 109.2(6) . . . no
C51 C50 H37 109.6(6) . . . no
H36 C50 H37 110.2(7) . . . no
C50 C51 C52 112.1(5) . . . no
C50 C51 H38 108.7(6) . . . no
C50 C51 H39 108.9(6) . . . no
C52 C51 H38 108.9(6) . . . no
C52 C51 H39 108.5(6) . . . no
H38 C51 H39 109.7(7) . . . no
O53 C52 O54 126.4(6) . . . no
O53 C52 C51 115.4(6) . . . no
O54 C52 C51 118.2(6) . . . no
O55 C57 O56 127.4(6) . . . no
O55 C57 C58 114.9(6) . . . no
O56 C57 C58 117.8(6) . . . no
C57 C58 C59 112.0(5) . . . no
C57 C58 H40 108.9(6) . . . no
C57 C58 H41 108.9(6) . . . no
C59 C58 H40 108.9(6) . . . no
C59 C58 H41 108.6(6) . . . no
H40 C58 H41 109.6(6) . . . no
C58 C59 C60 111.9(5) . . . no
C58 C59 H42 109.1(6) . . . no
C58 C59 H43 109.2(6) . . . no
C60 C59 H42 108.5(6) . . . no
C60 C59 H43 108.5(6) . . . no
H42 C59 H43 109.5(6) . . . no
C59 C60 C61 120.6(6) . . . no
C59 C60 C65 119.7(6) . . . no
C61 C60 C65 119.3(6) . . . no
C60 C61 C62 121.0(6) . . . no
C60 C61 H44 120.0(6) . . . no
C62 C61 H44 119.0(6) . . . no
C61 C62 C63 118.9(6) . . . no
C61 C62 H45 120.3(6) . . . no
C63 C62 H45 120.8(6) . . . no
C62 C63 C64 121.2(6) . . . no
C62 C63 H46 119.4(6) . . . no
C64 C63 H46 119.4(6) . . . no
C63 C64 C65 118.3(5) . . . no
C63 C64 C66 118.8(5) . . . no
C65 C64 C66 122.7(5) . . . no
C60 C65 C64 121.3(5) . . . no
C60 C65 H47 119.7(6) . . . no
C64 C65 H47 119.1(5) . . . no
C64 C66 C67 115.8(5) . . . no
C64 C66 H48 107.9(5) . . . no
C64 C66 H49 107.7(5) . . . no
C67 C66 H48 107.9(5) . . . no
C67 C66 H49 108.6(5) . . . no
H48 C66 H49 108.8(6) . . . no
C66 C67 C68 112.9(5) . . . no
C66 C67 H50 109.4(5) . . . no
C66 C67 H51 108.0(6) . . . no
C68 C67 H50 109.4(6) . . . no
C68 C67 H51 108.2(5) . . . no
H50 C67 H51 109.0(6) . . . no
O69 C68 O70 125.7(6) . . . no
O69 C68 C67 115.7(5) . . . no
O70 C68 C67 118.5(5) . . . no
N75 C76 C77 123.2(6) . . . no
N75 C76 H52 118.9(6) . . . no
C77 C76 H52 117.9(6) . . . no
C76 C77 C78 118.6(6) . . . no
C76 C77 H53 120.7(6) . . . no
C78 C77 H53 120.7(6) . . . no
C77 C78 C79 118.6(6) . . . no
C77 C78 H54 120.7(7) . . . no
C79 C78 H54 120.7(7) . . . no
C78 C79 C80 118.9(6) . . . no
C78 C79 H55 120.5(6) . . . no
C80 C79 H55 120.6(7) . . . no
N75 C80 C79 124.7(6) . . . no
N75 C80 H56 117.5(6) . . . no
C79 C80 H56 117.8(7) . . . no
N81 C82 C83 120.2(7) . . . no
N81 C82 H57 119.8(7) . . . no
C83 C82 H57 120.1(7) . . . no
C82 C83 C84 119.4(7) . . . no
C82 C83 H58 120.4(8) . . . no
C84 C83 H58 120.2(7) . . . no
C83 C84 C85 120.5(7) . . . no
C83 C84 H59 119.8(8) . . . no
C85 C84 H59 119.7(9) . . . no
C84 C85 C86 118.3(7) . . . no
C84 C85 H60 120.9(7) . . . no
C86 C85 H60 120.8(8) . . . no
N81 C86 C85 121.9(7) . . . no
N81 C86 H61 119.2(6) . . . no
C85 C86 H61 118.9(7) . . . no
N87 C88 C89 123.4(6) . . . no
N87 C88 H62 118.4(6) . . . no
C89 C88 H62 118.2(6) . . . no
C88 C89 C90 118.6(6) . . . no
C88 C89 H63 120.5(7) . . . no
C90 C89 H63 120.9(7) . . . no
C89 C90 C91 118.2(6) . . . no
C89 C90 H64 121.3(7) . . . no
C91 C90 H64 120.5(7) . . . no
C90 C91 C92 120.0(6) . . . no
C90 C91 H65 120.4(6) . . . no
C92 C91 H65 119.6(6) . . . no
N87 C92 C91 122.2(6) . . . no
N87 C92 H66 119.1(6) . . . no
C91 C92 H66 118.7(6) . . . no
O93 C95 O94 125.0(6) . . . no
O93 C95 C96 117.1(6) . . . no
O94 C95 C96 117.9(6) . . . no
C95 C96 C97 111.7(5) . . . no
C95 C96 H67 109.3(6) . . . no
C95 C96 H68 108.5(6) . . . no
C97 C96 H67 109.3(6) . . . no
C97 C96 H68 108.7(6) . . . no
H67 C96 H68 109.3(6) . . . no
C96 C97 C98 112.0(5) . . . no
C96 C97 H69 109.5(6) . . . no
C96 C97 H70 109.2(6) . . . no
C98 C97 H69 108.9(6) . . . no
C98 C97 H70 108.4(6) . . . no
H69 C97 H70 108.8(6) . . . no
C97 C98 C99 120.9(6) . . . no
C97 C98 C103 120.4(6) . . . no
C99 C98 C103 118.5(6) . . . no
C98 C99 C100 120.1(6) . . . no
C98 C99 H71 119.9(7) . . . no
C100 C99 H71 120.0(7) . . . no
C99 C100 C101 120.1(6) . . . no
C99 C100 H72 119.4(7) . . . no
C101 C100 H72 120.5(7) . . . no
C100 C101 C102 121.3(7) . . . no
C100 C101 H73 119.0(7) . . . no
C102 C101 H73 119.7(8) . . . no
C101 C102 C103 118.1(7) . . . no
C101 C102 C104 122.0(7) . . . no
C103 C102 C104 119.8(6) . . . no
C98 C103 C102 121.9(6) . . . no
C98 C103 H74 119.0(6) . . . no
C102 C103 H74 119.2(7) . . . no
C102 C104 C105 111.3(6) . . . no
C102 C104 H75 108.9(6) . . . no
C102 C104 H76 109.0(6) . . . no
C105 C104 H75 108.9(6) . . . no
C105 C104 H76 108.9(6) . . . no
H75 C104 H76 109.8(7) . . . no
C104 C105 C106 112.6(5) . . . no
C104 C105 H77 109.1(6) . . . no
C104 C105 H78 108.5(6) . . . no
C106 C105 H77 108.9(6) . . . no
C106 C105 H78 108.4(6) . . . no
H77 C105 H78 109.3(6) . . . no
O107 C106 O108 126.1(6) . . . no
O107 C106 C105 115.5(6) . . . no
O108 C106 C105 118.3(6) . . . no
O109 C111 O110 125.9(6) . . . no
O109 C111 C112 116.8(6) . . . no
O110 C111 C112 117.3(6) . . . no
C111 C112 C113 112.1(5) . . . no
C111 C112 H79 109.0(6) . . . no
C111 C112 H80 109.2(6) . . . no
C113 C112 H79 108.4(6) . . . no
C113 C112 H80 108.8(6) . . . no
H79 C112 H80 109.2(6) . . . no
C112 C113 C114 110.7(5) . . . no
C112 C113 H81 109.4(6) . . . no
C112 C113 H82 108.8(6) . . . no
C114 C113 H81 109.5(6) . . . no
C114 C113 H82 109.3(6) . . . no
H81 C113 H82 109.1(6) . . . no
C113 C114 C115 121.5(6) . . . no
C113 C114 C119 119.7(6) . . . no
C115 C114 C119 118.3(6) . . . no
C114 C115 C116 122.0(7) . . . no
C114 C115 H83 118.4(7) . . . no
C116 C115 H83 119.5(7) . . . no
C115 C116 C117 118.3(6) . . . no
C115 C116 H84 120.8(7) . . . no
C117 C116 H84 120.9(7) . . . no
C116 C117 C118 120.9(6) . . . no
C116 C117 H85 119.5(6) . . . no
C118 C117 H85 119.6(6) . . . no
C117 C118 C119 118.7(6) . . . no
C117 C118 C120 121.0(5) . . . no
C119 C118 C120 119.9(5) . . . no
C114 C119 C118 121.8(6) . . . no
C114 C119 H86 118.8(6) . . . no
C118 C119 H86 119.4(6) . . . no
C118 C120 C121 110.5(5) . . . no
C118 C120 H87 109.2(5) . . . no
C118 C120 H88 109.2(5) . . . no
C121 C120 H87 109.7(5) . . . no
C121 C120 H88 109.4(5) . . . no
H87 C120 H88 108.8(5) . . . no
C120 C121 C122 112.9(5) . . . no
C120 C121 H89 108.7(6) . . . no
C120 C121 H90 109.1(5) . . . no
C122 C121 H89 108.5(5) . . . no
C122 C121 H90 108.7(6) . . . no
H89 C121 H90 108.8(6) . . . no
O123 C122 O124 126.3(6) . . . no
O123 C122 C121 118.7(5) . . . no
O124 C122 C121 115.0(5) . . . no
O125 C127 O126 125.3(6) . . . no
O125 C127 C128 117.2(5) . . . no
O126 C127 C128 117.5(6) . . . no
C127 C128 C129 111.6(6) . . . no
C127 C128 H91 109.0(6) . . . no
C127 C128 H92 108.3(6) . . . no
C129 C128 H91 109.4(6) . . . no
C129 C128 H92 108.7(6) . . . no
H91 C128 H92 109.9(7) . . . no
C128 C129 C130 111.1(6) . . . no
C128 C129 H93 109.0(6) . . . no
C128 C129 H94 109.1(6) . . . no
C130 C129 H93 109.0(6) . . . no
C130 C129 H94 109.0(6) . . . no
H93 C129 H94 109.5(7) . . . no
C129 C130 C131 121.0(7) . . . no
C129 C130 C135 119.8(6) . . . no
C131 C130 C135 119.0(7) . . . no
C130 C131 C132 120.3(7) . . . no
C130 C131 H95 120.3(8) . . . no
C132 C131 H95 119.4(8) . . . no
C131 C132 C133 120.0(7) . . . no
C131 C132 H96 120.5(8) . . . no
C133 C132 H96 119.5(8) . . . no
C132 C133 C134 121.1(7) . . . no
C132 C133 H97 119.3(7) . . . no
C134 C133 H97 119.6(7) . . . no
C133 C134 C135 118.1(7) . . . no
C133 C134 C136 121.4(6) . . . no
C135 C134 C136 120.2(6) . . . no
C130 C135 C134 121.6(7) . . . no
C130 C135 H98 119.3(7) . . . no
C134 C135 H98 119.1(7) . . . no
C134 C136 C137 110.0(6) . . . no
C134 C136 H99 109.5(6) . . . no
C134 C136 H100 109.3(6) . . . no
C137 C136 H99 109.5(6) . . . no
C137 C136 H100 109.2(6) . . . no
H99 C136 H100 109.3(7) . . . no
C136 C137 C138 112.0(5) . . . no
C136 C137 H101 108.7(6) . . . no
C136 C137 H102 108.7(6) . . . no
C138 C137 H101 109.0(6) . . . no
C138 C137 H102 109.0(6) . . . no
H101 C137 H102 109.4(6) . . . no
O139 C138 O140 125.0(6) . . . no
O139 C138 C137 116.5(6) . . . no
O140 C138 C137 118.5(6) . . . no
C142 C141 C146 117.0(7) . . . no
C142 C141 H103 119.2(7) . . . no
C146 C141 H103 123.8(7) . . . no
C141 C142 C143 123.7(8) . . . no
C141 C142 H104 119.7(8) . . . no
C143 C142 H104 116.6(8) . . . no
C142 C143 C144 118.1(8) . . . no
C142 C143 H105 121.0(9) . . . no
C144 C143 H105 121.0(9) . . . no
C143 C144 C145 117.9(8) . . . no
C143 C144 H106 121.4(10) . . . no
C145 C144 H106 120.7(10) . . . no
C144 C145 C146 120.6(8) . . . no
C144 C145 H107 119.1(9) . . . no
C146 C145 H107 120.4(9) . . . no
C141 C146 C145 122.8(8) . . . no
C141 C146 H108 120.7(8) . . . no
C145 C146 H108 116.5(9) . . . no
C148 C147 C152 121.0(8) . . . no
C148 C147 H109 120.0(9) . . . no
C152 C147 H109 119.0(9) . . . no
C147 C148 C149 116.5(9) . . . no
C147 C148 H110 120.3(9) . . . no
C149 C148 H110 123.2(10) . . . no
C148 C149 C150 124.2(9) . . . no
C148 C149 H111 116.5(12) . . . no
C150 C149 H111 119.3(12) . . . no
C149 C150 C151 117.2(8) . . . no
C149 C150 H112 121.6(11) . . . no
C151 C150 H112 121.1(11) . . . no
C150 C151 C152 124.3(9) . . . no
C150 C151 H113 119.2(10) . . . no
C152 C151 H113 116.6(10) . . . no
C147 C152 C151 116.8(8) . . . no
C147 C152 H114 120.8(9) . . . no
C151 C152 H114 122.4(9) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O4 1.858(4) . . no
MN1 O23 2.016(4) . . no
MN1 O37 2.127(4) . . no
MN1 O55 2.152(4) . . no
MN1 O69 2.024(4) . . no
MN1 N5 2.116(5) . . no
MN2 O4 1.827(4) . . no
MN2 O24 2.089(4) . . no
MN2 O38 2.061(4) . . no
MN2 O39 2.039(4) . . no
MN2 O53 2.104(4) . . no
MN2 N11 2.104(5) . . no
MN3 O4 2.097(4) . . no
MN3 O40 2.123(4) . . no
MN3 O54 2.178(4) . . no
MN3 O56 2.188(4) . . no
MN3 O70 2.123(4) . . no
MN3 N17 2.256(5) . . no
MN71 O74 2.130(4) . . no
MN71 O94 2.124(4) . . no
MN71 O108 2.160(4) . . no
MN71 O109 2.156(4) . . no
MN71 O123 2.145(4) . . no
MN71 N75 2.321(5) . . no
MN72 O74 1.822(4) . . no
MN72 O93 2.070(4) . . no
MN72 O107 2.059(4) . . no
MN72 O125 2.054(4) . . no
MN72 O139 2.085(4) . . no
MN72 N81 2.086(5) . . no
MN73 O74 1.838(4) . . no
MN73 O110 2.144(4) . . no
MN73 O124 2.012(4) . . no
MN73 O126 2.042(4) . . no
MN73 O140 2.135(4) . . no
MN73 N87 2.112(5) . . no
O23 C25 1.261(7) . . no
O24 C25 1.257(7) . . no
O37 C36 1.252(8) . . no
O38 C36 1.263(7) . . no
O39 C41 1.264(7) . . no
O40 C41 1.243(7) . . no
O53 C52 1.266(7) . . no
O54 C52 1.237(7) . . no
O55 C57 1.260(7) . . no
O56 C57 1.248(7) . . no
O69 C68 1.261(7) . . no
O70 C68 1.243(7) . . no
O93 C95 1.265(7) . . no
O94 C95 1.254(7) . . no
O107 C106 1.261(7) . . no
O108 C106 1.236(7) . . no
O109 C111 1.249(7) . . no
O110 C111 1.260(7) . . no
O123 C122 1.244(7) . . no
O124 C122 1.264(7) . . no
O125 C127 1.247(7) . . no
O126 C127 1.275(7) . . no
O139 C138 1.263(7) . . no
O140 C138 1.260(7) . . no
N5 C6 1.323(7) . . no
N5 C10 1.330(8) . . no
N11 C12 1.359(8) . . no
N11 C16 1.317(8) . . no
N17 C18 1.335(8) . . no
N17 C22 1.349(8) . . no
N75 C76 1.341(7) . . no
N75 C80 1.338(8) . . no
N81 C82 1.355(8) . . no
N81 C86 1.338(8) . . no
N87 C88 1.332(7) . . no
N87 C92 1.346(7) . . no
C6 C7 1.383(8) . . no
C6 H1 0.951(6) . . no
C7 C8 1.379(9) . . no
C7 H2 0.954(6) . . no
C8 C9 1.363(9) . . no
C8 H3 0.947(6) . . no
C9 C10 1.371(8) . . no
C9 H4 0.945(7) . . no
C10 H5 0.958(6) . . no
C12 C13 1.372(9) . . no
C12 H6 0.948(7) . . no
C13 C14 1.379(11) . . no
C13 H7 0.939(7) . . no
C14 C15 1.383(10) . . no
C14 H8 0.947(7) . . no
C15 C16 1.390(10) . . no
C15 H9 0.944(8) . . no
C16 H10 0.937(7) . . no
C18 C19 1.381(9) . . no
C18 H11 0.942(7) . . no
C19 C20 1.379(10) . . no
C19 H12 0.950(7) . . no
C20 C21 1.371(9) . . no
C20 H13 0.943(7) . . no
C21 C22 1.387(8) . . no
C21 H14 0.953(7) . . no
C22 H15 0.945(6) . . no
C25 C26 1.515(8) . . no
C26 C27 1.546(9) . . no
C26 H16 0.953(6) . . no
C26 H17 0.942(6) . . no
C27 C28 1.498(9) . . no
C27 H18 0.950(6) . . no
C27 H19 0.949(7) . . no
C28 C29 1.392(8) . . no
C28 C33 1.392(9) . . no
C29 C30 1.392(9) . . no
C29 H20 0.953(6) . . no
C30 C31 1.387(10) . . no
C30 H21 0.950(6) . . no
C31 C32 1.403(9) . . no
C31 H22 0.949(7) . . no
C32 C33 1.391(9) . . no
C32 C34 1.504(9) . . no
C33 H23 0.946(6) . . no
C34 C35 1.521(9) . . no
C34 H24 0.949(6) . . no
C34 H25 0.949(7) . . no
C35 C36 1.509(9) . . no
C35 H26 0.946(6) . . no
C35 H27 0.951(7) . . no
C41 C42 1.517(8) . . no
C42 C43 1.528(9) . . no
C42 H28 0.950(6) . . no
C42 H29 0.947(6) . . no
C43 C44 1.505(9) . . no
C43 H30 0.951(7) . . no
C43 H31 0.955(6) . . no
C44 C45 1.378(9) . . no
C44 C49 1.393(9) . . no
C45 C46 1.388(10) . . no
C45 H32 0.946(7) . . no
C46 C47 1.388(10) . . no
C46 H33 0.947(7) . . no
C47 C48 1.390(9) . . no
C47 H34 0.939(7) . . no
C48 C49 1.387(9) . . no
C48 C50 1.513(9) . . no
C49 H35 0.951(6) . . no
C50 C51 1.545(9) . . no
C50 H36 0.950(7) . . no
C50 H37 0.941(7) . . no
C51 C52 1.518(9) . . no
C51 H38 0.947(7) . . no
C51 H39 0.950(7) . . no
C57 C58 1.541(9) . . no
C58 C59 1.542(8) . . no
C58 H40 0.948(6) . . no
C58 H41 0.950(6) . . no
C59 C60 1.506(8) . . no
C59 H42 0.950(6) . . no
C59 H43 0.950(6) . . no
C60 C61 1.370(8) . . no
C60 C65 1.399(8) . . no
C61 C62 1.404(8) . . no
C61 H44 0.949(6) . . no
C62 C63 1.384(8) . . no
C62 H45 0.954(6) . . no
C63 C64 1.405(8) . . no
C63 H46 0.951(6) . . no
C64 C65 1.383(8) . . no
C64 C66 1.523(8) . . no
C65 H47 0.948(6) . . no
C66 C67 1.506(8) . . no
C66 H48 0.954(6) . . no
C66 H49 0.953(5) . . no
C67 C68 1.531(8) . . no
C67 H50 0.942(6) . . no
C67 H51 0.963(6) . . no
C76 C77 1.401(8) . . no
C76 H52 0.951(6) . . no
C77 C78 1.380(9) . . no
C77 H53 0.955(6) . . no
C78 C79 1.373(9) . . no
C78 H54 0.954(6) . . no
C79 C80 1.371(8) . . no
C79 H55 0.947(7) . . no
C80 H56 0.951(6) . . no
C82 C83 1.388(9) . . no
C82 H57 0.936(7) . . no
C83 C84 1.365(10) . . no
C83 H58 0.935(7) . . no
C84 C85 1.369(10) . . no
C84 H59 0.947(7) . . no
C85 C86 1.381(9) . . no
C85 H60 0.954(8) . . no
C86 H61 0.946(7) . . no
C88 C89 1.375(8) . . no
C88 H62 0.951(7) . . no
C89 C90 1.389(9) . . no
C89 H63 0.943(6) . . no
C90 C91 1.369(9) . . no
C90 H64 0.952(6) . . no
C91 C92 1.370(8) . . no
C91 H65 0.948(6) . . no
C92 H66 0.949(6) . . no
C95 C96 1.512(8) . . no
C96 C97 1.522(9) . . no
C96 H67 0.943(6) . . no
C96 H68 0.959(6) . . no
C97 C98 1.504(9) . . no
C97 H69 0.949(6) . . no
C97 H70 0.959(7) . . no
C98 C99 1.371(8) . . no
C98 C103 1.387(9) . . no
C99 C100 1.401(9) . . no
C99 H71 0.949(7) . . no
C100 C101 1.366(10) . . no
C100 H72 0.947(6) . . no
C101 C102 1.367(9) . . no
C101 H73 0.952(7) . . no
C102 C103 1.395(9) . . no
C102 C104 1.487(9) . . no
C103 H74 0.952(6) . . no
C104 C105 1.546(9) . . no
C104 H75 0.947(7) . . no
C104 H76 0.950(7) . . no
C105 C106 1.525(8) . . no
C105 H77 0.946(7) . . no
C105 H78 0.955(7) . . no
C111 C112 1.520(9) . . no
C112 C113 1.528(9) . . no
C112 H79 0.952(6) . . no
C112 H80 0.951(6) . . no
C113 C114 1.499(8) . . no
C113 H81 0.949(6) . . no
C113 H82 0.955(6) . . no
C114 C115 1.377(9) . . no
C114 C119 1.386(8) . . no
C115 C116 1.387(9) . . no
C115 H83 0.950(7) . . no
C116 C117 1.409(9) . . no
C116 H84 0.942(7) . . no
C117 C118 1.377(8) . . no
C117 H85 0.956(6) . . no
C118 C119 1.395(8) . . no
C118 C120 1.521(8) . . no
C119 H86 0.953(6) . . no
C120 C121 1.510(8) . . no
C120 H87 0.953(5) . . no
C120 H88 0.954(6) . . no
C121 C122 1.523(8) . . no
C121 H89 0.955(6) . . no
C121 H90 0.953(6) . . no
C127 C128 1.517(8) . . no
C128 C129 1.538(9) . . no
C128 H91 0.942(6) . . no
C128 H92 0.953(7) . . no
C129 C130 1.518(9) . . no
C129 H93 0.950(7) . . no
C129 H94 0.949(6) . . no
C130 C131 1.383(9) . . no
C130 C135 1.385(9) . . no
C131 C132 1.378(10) . . no
C131 H95 0.943(7) . . no
C132 C133 1.379(10) . . no
C132 H96 0.959(7) . . no
C133 C134 1.385(9) . . no
C133 H97 0.957(7) . . no
C134 C135 1.387(9) . . no
C134 C136 1.500(9) . . no
C135 H98 0.935(7) . . no
C136 C137 1.544(9) . . no
C136 H99 0.948(7) . . no
C136 H100 0.954(6) . . no
C137 C138 1.508(9) . . no
C137 H101 0.949(7) . . no
C137 H102 0.951(7) . . no
C141 C142 1.328(9) . . no
C141 C146 1.312(10) . . no
C141 H103 0.991(6) . . no
C142 C143 1.387(10) . . no
C142 H104 0.961(8) . . no
C143 C144 1.356(11) . . no
C143 H105 0.950(8) . . no
C144 C145 1.369(11) . . no
C144 H106 0.941(8) . . no
C145 C146 1.356(11) . . no
C145 H107 0.956(9) . . no
C146 H108 0.960(8) . . no
C147 C148 1.346(11) . . no
C147 C152 1.358(11) . . no
C147 H109 0.973(8) . . no
C148 C149 1.396(12) . . no
C148 H110 0.961(9) . . no
C149 C150 1.300(13) . . no
C149 H111 0.966(9) . . no
C150 C151 1.298(12) . . no
C150 H112 0.992(8) . . no
C151 C152 1.383(11) . . no
C151 H113 0.971(9) . . no
C152 H114 0.948(8) . . no
