#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315263.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_4315263
loop_
_publ_author_name
'Evangelia S. Koumousi'
'Manolis J. Manos'
'Christos Lampropoulos'
'Anastasios J. Tasiopoulos'
'Wolfgang Wernsdorfer'
'George Christou'
'Theocharis C. Stamatatos'
_publ_section_title
;
 α-Benzoin Oxime in Higher Oxidation State 3d Metal Cluster Chemistry:
 Structural and Magnetic Study of a New MnIII9 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3077
_journal_page_last               3079
_journal_paper_doi               10.1021/ic100178y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C172 H132 Mn9 N12 O32, 14(C H3 O)'
_chemical_formula_sum            'C186 H174 Mn9 N12 O46'
_chemical_formula_weight         3807.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.207(2)
_cell_angle_beta                 100.439(2)
_cell_angle_gamma                106.774(3)
_cell_formula_units_Z            1
_cell_length_a                   14.6788(4)
_cell_length_b                   16.0304(5)
_cell_length_c                   20.8869(6)
_cell_measurement_reflns_used    16585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3155
_cell_measurement_theta_min      3.4946
_cell_volume                     4508.7(2)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       'ω and π 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1967
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         15816
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                9368
_reflns_number_total             15816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100178y_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.0212(3) Uani 1 2 d S . .
Mn2 Mn 0.16059(6) 0.14937(5) 0.15420(4) 0.0240(2) Uani 1 1 d . . .
Mn3 Mn 0.35092(6) 0.17859(5) 0.30581(4) 0.0262(2) Uani 1 1 d . . .
Mn4 Mn 0.21391(6) 0.29746(5) 0.32510(4) 0.0287(2) Uani 1 1 d . . .
Mn5 Mn 0.37652(7) 0.35182(6) 0.24263(5) 0.0360(3) Uani 1 1 d . . .
O1 O -0.0165(3) -0.0137(3) 0.08716(18) 0.0350(10) Uani 1 1 d . . .
O2 O 0.1425(3) 0.0257(2) 0.02450(18) 0.0258(8) Uani 1 1 d . . .
O3 O 0.0221(3) 0.1384(3) 0.02933(18) 0.0334(9) Uani 1 1 d . . .
O4 O 0.1207(2) 0.2176(2) 0.22103(16) 0.0223(8) Uani 1 1 d . . .
O5 O 0.2734(3) 0.2539(2) 0.15477(18) 0.0264(8) Uani 1 1 d . . .
O6 O 0.2352(3) 0.1003(2) 0.21579(17) 0.0258(8) Uani 1 1 d . . .
O7 O 0.2588(2) 0.1415(2) 0.35912(17) 0.0247(8) Uani 1 1 d . . .
O8 O 0.4054(2) 0.0896(2) 0.31373(17) 0.0244(8) Uani 1 1 d . . .
O9 O 0.4592(3) 0.2747(3) 0.4133(2) 0.0498(12) Uani 1 1 d . . .
O10 O 0.3226(2) 0.2833(2) 0.29838(18) 0.0258(8) Uani 1 1 d . . .
O11 O 0.1139(3) 0.3053(2) 0.36438(18) 0.0274(8) Uani 1 1 d . . .
O12 O 0.3330(3) 0.3726(3) 0.4288(2) 0.0536(12) Uani 1 1 d U . .
O13 O 0.2276(3) 0.4080(2) 0.29677(19) 0.0312(9) Uani 1 1 d . . .
O14 O 0.4276(3) 0.4400(2) 0.1999(2) 0.0352(9) Uani 1 1 d . . .
O15 O 0.4729(3) 0.2942(2) 0.2356(2) 0.0336(9) Uani 1 1 d . . .
O16 O 0.4950(6) 0.4444(5) 0.3497(4) 0.116(2) Uani 1 1 d U . .
O17 O 0.2523(6) 0.6339(5) 0.4607(4) 0.133(3) Uani 1 1 d U . .
O18 O 0.1119(4) 0.4758(3) 0.4003(3) 0.0674(15) Uani 1 1 d U . .
O19 O 0.4395(4) 0.1698(4) 0.5055(3) 0.0840(18) Uani 1 1 d U . .
O20 O 0.3748(3) 0.0113(3) 0.4174(2) 0.0556(13) Uani 1 1 d U . .
O21 O 0.6248(6) 0.4730(6) 0.2049(5) 0.135(3) Uani 1 1 d U . .
O22 O 0.7928(11) 0.5484(10) 0.2722(8) 0.256(6) Uani 1 1 d U . .
O23 O 0.6448(5) 0.3743(4) 0.4224(4) 0.102(2) Uani 1 1 d . . .
N1 N 0.0680(3) 0.0186(3) 0.1355(2) 0.0295(11) Uani 1 1 d . . .
N2 N 0.1935(3) 0.1068(3) 0.0664(2) 0.0272(10) Uani 1 1 d . . .
N3 N 0.0491(3) 0.1726(3) 0.0945(2) 0.0268(10) Uani 1 1 d . . .
N4 N 0.4565(3) 0.2176(3) 0.2592(2) 0.0277(10) Uani 1 1 d . . .
N5 N 0.1961(3) 0.1892(3) 0.3621(2) 0.0231(10) Uani 1 1 d . . .
N6 N 0.2938(3) 0.4272(3) 0.2592(2) 0.0312(11) Uani 1 1 d . . .
C1 C 0.0864(4) -0.0277(4) 0.1780(3) 0.0271(12) Uani 1 1 d . . .
C2 C 0.0188(4) -0.1125(4) 0.1824(3) 0.0275(12) Uani 1 1 d . . .
C3 C 0.0030(5) -0.1249(4) 0.2445(3) 0.0388(15) Uani 1 1 d . . .
H3 H 0.0382 -0.0802 0.2825 0.047 Uiso 1 1 calc R . .
C4 C -0.0634(5) -0.2017(4) 0.2508(4) 0.0493(18) Uani 1 1 d . . .
H4 H -0.0735 -0.2082 0.2927 0.059 Uiso 1 1 calc R . .
C5 C -0.1146(5) -0.2684(4) 0.1956(4) 0.0517(18) Uani 1 1 d . . .
H5 H -0.1593 -0.3205 0.1998 0.062 Uiso 1 1 calc R . .
C6 C -0.1002(6) -0.2586(5) 0.1349(4) 0.060(2) Uani 1 1 d . . .
H6 H -0.1356 -0.3043 0.0977 0.072 Uiso 1 1 calc R . .
C7 C -0.0337(5) -0.1817(4) 0.1266(3) 0.0423(16) Uani 1 1 d . . .
H7 H -0.0244 -0.1764 0.0844 0.051 Uiso 1 1 calc R . .
C8 C 0.1885(4) 0.0116(3) 0.2211(3) 0.0277(12) Uani 1 1 d . . .
H8 H 0.1853 0.0129 0.2677 0.033 Uiso 1 1 calc R . .
C9 C 0.2470(4) -0.0503(4) 0.2016(3) 0.0274(12) Uani 1 1 d . . .
C10 C 0.2682(4) -0.1065(4) 0.2408(3) 0.0339(14) Uani 1 1 d . . .
H10 H 0.2461 -0.1082 0.2797 0.041 Uiso 1 1 calc R . .
C11 C 0.3218(4) -0.1602(4) 0.2230(3) 0.0398(15) Uani 1 1 d . . .
H11 H 0.3351 -0.1985 0.2496 0.048 Uiso 1 1 calc R . .
C12 C 0.3551(4) -0.1575(4) 0.1666(3) 0.0438(16) Uani 1 1 d . . .
H12 H 0.3926 -0.1930 0.1555 0.053 Uiso 1 1 calc R . .
C13 C 0.3342(4) -0.1026(4) 0.1254(3) 0.0397(15) Uani 1 1 d . . .
H13 H 0.3565 -0.1014 0.0865 0.048 Uiso 1 1 calc R . .
C14 C 0.2787(4) -0.0489(4) 0.1433(3) 0.0341(14) Uani 1 1 d . . .
H14 H 0.2630 -0.0122 0.1159 0.041 Uiso 1 1 calc R . .
C15 C 0.2701(4) 0.1582(3) 0.0530(3) 0.0264(12) Uani 1 1 d . . .
C16 C 0.3114(4) 0.1382(3) -0.0047(3) 0.0279(13) Uani 1 1 d . . .
C17 C 0.2539(4) 0.1134(4) -0.0689(3) 0.0326(13) Uani 1 1 d . . .
H17 H 0.1863 0.0999 -0.0766 0.039 Uiso 1 1 calc R . .
C18 C 0.2983(5) 0.1088(4) -0.1219(3) 0.0457(16) Uani 1 1 d . . .
H18 H 0.2606 0.0947 -0.1654 0.055 Uiso 1 1 calc R . .
C19 C 0.3974(5) 0.1247(4) -0.1107(4) 0.0495(18) Uani 1 1 d . . .
H19 H 0.4260 0.1204 -0.1468 0.059 Uiso 1 1 calc R . .
C20 C 0.4546(5) 0.1468(4) -0.0471(4) 0.0484(17) Uani 1 1 d . . .
H20 H 0.5215 0.1560 -0.0401 0.058 Uiso 1 1 calc R . .
C21 C 0.4123(4) 0.1554(4) 0.0067(3) 0.0401(15) Uani 1 1 d . . .
H21 H 0.4510 0.1724 0.0501 0.048 Uiso 1 1 calc R . .
C22 C 0.3149(4) 0.2491(3) 0.0993(3) 0.0275(12) Uani 1 1 d . . .
H22 H 0.3852 0.2600 0.1153 0.033 Uiso 1 1 calc R . .
C23 C 0.3017(4) 0.3200(4) 0.0604(3) 0.0316(13) Uani 1 1 d . . .
C24 C 0.3717(5) 0.3599(4) 0.0289(4) 0.0510(19) Uani 1 1 d . . .
H24 H 0.4272 0.3428 0.0299 0.061 Uiso 1 1 calc R . .
C25 C 0.3593(6) 0.4259(4) -0.0043(4) 0.057(2) Uani 1 1 d . . .
H25 H 0.4072 0.4532 -0.0249 0.068 Uiso 1 1 calc R . .
C26 C 0.2780(5) 0.4509(4) -0.0070(3) 0.0452(17) Uani 1 1 d . . .
H26 H 0.2704 0.4953 -0.0291 0.054 Uiso 1 1 calc R . .
C27 C 0.2074(5) 0.4100(4) 0.0231(3) 0.0381(15) Uani 1 1 d . . .
H27 H 0.1516 0.4269 0.0210 0.046 Uiso 1 1 calc R . .
C28 C 0.2174(4) 0.3446(4) 0.0562(3) 0.0303(13) Uani 1 1 d . . .
H28 H 0.1683 0.3168 0.0758 0.036 Uiso 1 1 calc R . .
C29 C 0.0211(4) 0.2356(3) 0.1229(3) 0.0248(12) Uani 1 1 d . . .
C30 C -0.0395(4) 0.2800(4) 0.0860(3) 0.0295(13) Uani 1 1 d . . .
C31 C -0.0248(5) 0.3703(4) 0.1120(3) 0.0398(15) Uani 1 1 d . . .
H31 H 0.0208 0.3998 0.1522 0.048 Uiso 1 1 calc R . .
C32 C -0.0772(5) 0.4163(4) 0.0786(3) 0.0526(19) Uani 1 1 d . . .
H32 H -0.0660 0.4765 0.0961 0.063 Uiso 1 1 calc R . .
C33 C -0.1449(5) 0.3734(4) 0.0204(3) 0.0457(17) Uani 1 1 d . . .
H33 H -0.1812 0.4038 -0.0016 0.055 Uiso 1 1 calc R . .
C34 C -0.1598(4) 0.2841(4) -0.0063(3) 0.0371(14) Uani 1 1 d . . .
H34 H -0.2053 0.2552 -0.0467 0.045 Uiso 1 1 calc R . .
C35 C -0.1080(4) 0.2379(4) 0.0264(3) 0.0333(14) Uani 1 1 d . . .
H35 H -0.1192 0.1779 0.0082 0.040 Uiso 1 1 calc R . .
C36 C 0.0504(4) 0.2584(4) 0.1970(3) 0.0292(13) Uani 1 1 d . . .
H36 H 0.0805 0.3234 0.2122 0.035 Uiso 1 1 calc R . .
C37 C -0.0386(4) 0.2296(4) 0.2248(3) 0.0323(13) Uani 1 1 d . . .
C38 C -0.0692(5) 0.2936(5) 0.2609(3) 0.0480(17) Uani 1 1 d . . .
H38 H -0.0359 0.3541 0.2659 0.058 Uiso 1 1 calc R . .
C39 C -0.1462(5) 0.2690(6) 0.2886(3) 0.054(2) Uani 1 1 d . . .
H39 H -0.1651 0.3121 0.3132 0.065 Uiso 1 1 calc R . .
C40 C -0.1968(5) 0.1794(6) 0.2802(3) 0.053(2) Uani 1 1 d . . .
H40 H -0.2499 0.1624 0.2993 0.064 Uiso 1 1 calc R . .
C41 C -0.1702(5) 0.1153(5) 0.2443(3) 0.0514(18) Uani 1 1 d . . .
H41 H -0.2055 0.0551 0.2382 0.062 Uiso 1 1 calc R . .
C42 C -0.0889(5) 0.1414(5) 0.2168(3) 0.0421(16) Uani 1 1 d . . .
H42 H -0.0694 0.0982 0.1930 0.051 Uiso 1 1 calc R . .
C43 C 0.5016(4) 0.1615(4) 0.2430(3) 0.0252(12) Uani 1 1 d . . .
C44 C 0.5647(4) 0.1677(4) 0.1960(3) 0.0292(13) Uani 1 1 d . . .
C45 C 0.6213(4) 0.2503(4) 0.1883(3) 0.0407(15) Uani 1 1 d . . .
H45 H 0.6198 0.3033 0.2132 0.049 Uiso 1 1 calc R . .
C46 C 0.6798(5) 0.2522(5) 0.1428(3) 0.0473(17) Uani 1 1 d . . .
H46 H 0.7195 0.3070 0.1387 0.057 Uiso 1 1 calc R . .
C47 C 0.6802(5) 0.1750(5) 0.1037(3) 0.0471(17) Uani 1 1 d . . .
H47 H 0.7192 0.1779 0.0731 0.057 Uiso 1 1 calc R . .
C48 C 0.6235(5) 0.0937(5) 0.1097(3) 0.0473(17) Uani 1 1 d . . .
H48 H 0.6225 0.0413 0.0826 0.057 Uiso 1 1 calc R . .
C49 C 0.5664(4) 0.0902(4) 0.1574(3) 0.0354(14) Uani 1 1 d . . .
H49 H 0.5297 0.0350 0.1629 0.042 Uiso 1 1 calc R . .
C50 C 0.4757(4) 0.0822(3) 0.2767(3) 0.0247(12) Uani 1 1 d . . .
H50 H 0.4464 0.0272 0.2416 0.030 Uiso 1 1 calc R . .
C51 C 0.5634(4) 0.0739(4) 0.3218(3) 0.0250(12) Uani 1 1 d . . .
C52 C 0.6124(4) 0.1381(4) 0.3796(3) 0.0379(15) Uani 1 1 d . . .
H52 H 0.5934 0.1882 0.3894 0.045 Uiso 1 1 calc R . .
C53 C 0.6898(4) 0.1286(4) 0.4232(3) 0.0379(14) Uani 1 1 d . . .
H53 H 0.7216 0.1720 0.4625 0.045 Uiso 1 1 calc R . .
C54 C 0.7199(4) 0.0566(4) 0.4095(3) 0.0416(15) Uani 1 1 d . . .
H54 H 0.7716 0.0503 0.4392 0.050 Uiso 1 1 calc R . .
C55 C 0.6735(5) -0.0064(4) 0.3517(4) 0.0475(17) Uani 1 1 d . . .
H55 H 0.6948 -0.0551 0.3414 0.057 Uiso 1 1 calc R . .
C56 C 0.5949(4) 0.0013(4) 0.3081(3) 0.0373(14) Uani 1 1 d . . .
H56 H 0.5630 -0.0428 0.2693 0.045 Uiso 1 1 calc R . .
C57 C 0.1165(4) 0.1605(3) 0.3820(2) 0.0233(12) Uani 1 1 d . . .
C58 C 0.0761(4) 0.0745(3) 0.3991(3) 0.0256(12) Uani 1 1 d . . .
C59 C 0.1345(4) 0.0218(3) 0.4171(3) 0.0263(12) Uani 1 1 d . . .
H59 H 0.2015 0.0418 0.4198 0.032 Uiso 1 1 calc R . .
C60 C 0.0908(4) -0.0599(4) 0.4306(3) 0.0316(13) Uani 1 1 d . . .
H60 H 0.1291 -0.0949 0.4422 0.038 Uiso 1 1 calc R . .
C61 C -0.0071(5) -0.0904(4) 0.4273(3) 0.0344(14) Uani 1 1 d . . .
H61 H -0.0351 -0.1453 0.4371 0.041 Uiso 1 1 calc R . .
C62 C -0.0642(4) -0.0397(4) 0.4097(3) 0.0353(14) Uani 1 1 d . . .
H62 H -0.1311 -0.0605 0.4069 0.042 Uiso 1 1 calc R . .
C63 C -0.0220(4) 0.0425(4) 0.3958(3) 0.0299(13) Uani 1 1 d . . .
H63 H -0.0613 0.0767 0.3840 0.036 Uiso 1 1 calc R . .
C64 C 0.0635(4) 0.2303(3) 0.3863(3) 0.0252(12) Uani 1 1 d . . .
H64 H -0.0026 0.2034 0.3571 0.030 Uiso 1 1 calc R . .
C65 C 0.0550(4) 0.2607(3) 0.4564(3) 0.0294(13) Uani 1 1 d . . .
C66 C 0.1375(5) 0.3000(4) 0.5073(3) 0.0343(14) Uani 1 1 d . . .
H66 H 0.1987 0.3050 0.4990 0.041 Uiso 1 1 calc R . .
C67 C 0.1303(5) 0.3327(4) 0.5721(3) 0.0469(17) Uani 1 1 d . . .
H67 H 0.1866 0.3596 0.6066 0.056 Uiso 1 1 calc R . .
C68 C 0.0406(6) 0.3248(4) 0.5840(3) 0.0479(18) Uani 1 1 d . . .
H68 H 0.0357 0.3462 0.6269 0.057 Uiso 1 1 calc R . .
C69 C -0.0427(5) 0.2857(4) 0.5335(3) 0.0428(17) Uani 1 1 d . . .
H69 H -0.1038 0.2807 0.5421 0.051 Uiso 1 1 calc R . .
C70 C -0.0356(4) 0.2536(4) 0.4694(3) 0.0336(14) Uani 1 1 d . . .
H70 H -0.0920 0.2273 0.4350 0.040 Uiso 1 1 calc R . .
C71 C 0.2970(4) 0.4907(4) 0.2271(3) 0.0295(13) Uani 1 1 d . . .
C72 C 0.2290(5) 0.5427(4) 0.2222(3) 0.0353(14) Uani 1 1 d . . .
C73 C 0.1760(5) 0.5540(4) 0.2687(3) 0.0496(18) Uani 1 1 d . . .
H73 H 0.1819 0.5278 0.3053 0.059 Uiso 1 1 calc R . .
C74 C 0.1133(6) 0.6045(5) 0.2616(4) 0.065(2) Uani 1 1 d . . .
H74 H 0.0787 0.6127 0.2939 0.079 Uiso 1 1 calc R . .
C75 C 0.1024(5) 0.6415(5) 0.2083(4) 0.058(2) Uani 1 1 d . . .
H75 H 0.0604 0.6751 0.2041 0.070 Uiso 1 1 calc R . .
C76 C 0.1520(5) 0.6303(4) 0.1612(3) 0.0490(17) Uani 1 1 d . . .
H76 H 0.1432 0.6552 0.1242 0.059 Uiso 1 1 calc R . .
C77 C 0.2161(5) 0.5816(4) 0.1677(3) 0.0398(15) Uani 1 1 d . . .
H77 H 0.2508 0.5748 0.1352 0.048 Uiso 1 1 calc R . .
C78 C 0.3768(4) 0.5014(4) 0.1892(3) 0.0347(14) Uani 1 1 d . . .
H78 H 0.3455 0.4877 0.1414 0.042 Uiso 1 1 calc R . .
C79 C 0.4516(5) 0.5958(4) 0.2075(3) 0.0421(16) Uani 1 1 d . . .
C80 C 0.4637(5) 0.6570(5) 0.2642(4) 0.0545(18) Uani 1 1 d . . .
H80 H 0.4224 0.6437 0.2927 0.065 Uiso 1 1 calc R . .
C81 C 0.5379(6) 0.7400(5) 0.2798(4) 0.071(2) Uani 1 1 d . . .
H81 H 0.5464 0.7825 0.3183 0.085 Uiso 1 1 calc R . .
C82 C 0.5972(7) 0.7568(6) 0.2370(5) 0.081(3) Uani 1 1 d . . .
H82 H 0.6487 0.8105 0.2479 0.097 Uiso 1 1 calc R . .
C83 C 0.5833(7) 0.6970(5) 0.1783(5) 0.078(3) Uani 1 1 d . . .
H83 H 0.6242 0.7100 0.1495 0.093 Uiso 1 1 calc R . .
C84 C 0.5088(5) 0.6187(4) 0.1635(4) 0.0529(19) Uani 1 1 d . . .
H84 H 0.4958 0.5793 0.1225 0.063 Uiso 1 1 calc R . .
C85 C 0.3622(9) 0.4645(8) 0.4566(7) 0.126(4) Uani 1 1 d U . .
C86 C 0.5704(11) 0.5388(10) 0.3666(8) 0.161(5) Uani 1 1 d U . .
C87 C 0.3320(12) 0.6835(10) 0.4224(8) 0.176(6) Uani 1 1 d U . .
H87A H 0.3074 0.7229 0.3996 0.264 Uiso 1 1 calc R . .
H87B H 0.3431 0.6395 0.3906 0.264 Uiso 1 1 calc R . .
H87C H 0.3925 0.7174 0.4545 0.264 Uiso 1 1 calc R . .
C88 C 0.0468(7) 0.4752(6) 0.4362(5) 0.093(3) Uani 1 1 d U . .
H88A H 0.0628 0.4508 0.4742 0.139 Uiso 1 1 calc R . .
H88B H -0.0172 0.4391 0.4095 0.139 Uiso 1 1 calc R . .
H88C H 0.0473 0.5352 0.4512 0.139 Uiso 1 1 calc R . .
C89 C 0.3573(8) 0.1892(6) 0.5318(5) 0.095(3) Uani 1 1 d U . .
H89A H 0.3320 0.1453 0.5561 0.142 Uiso 1 1 calc R . .
H89B H 0.3061 0.1871 0.4952 0.142 Uiso 1 1 calc R . .
H89C H 0.3814 0.2476 0.5610 0.142 Uiso 1 1 calc R . .
C90 C 0.4122(7) -0.0590(6) 0.4207(4) 0.079(3) Uani 1 1 d U . .
H90A H 0.4799 -0.0395 0.4192 0.119 Uiso 1 1 calc R . .
H90B H 0.3758 -0.1082 0.3835 0.119 Uiso 1 1 calc R . .
H90C H 0.4065 -0.0778 0.4616 0.119 Uiso 1 1 calc R . .
C91 C 0.6203(10) 0.4547(9) 0.1415(7) 0.136(4) Uani 1 1 d U . .
H91A H 0.5827 0.4863 0.1193 0.204 Uiso 1 1 calc R . .
H91B H 0.5895 0.3916 0.1238 0.204 Uiso 1 1 calc R . .
H91C H 0.6853 0.4727 0.1345 0.204 Uiso 1 1 calc R . .
C92 C 0.8503(12) 0.4901(11) 0.2633(9) 0.197(7) Uani 1 1 d U . .
H92A H 0.9185 0.5251 0.2744 0.295 Uiso 1 1 calc R . .
H92B H 0.8314 0.4576 0.2175 0.295 Uiso 1 1 calc R . .
H92C H 0.8392 0.4488 0.2919 0.295 Uiso 1 1 calc R . .
C93 C 0.7087(9) 0.3781(9) 0.3812(7) 0.149(6) Uani 1 1 d . . .
H93A H 0.7388 0.4391 0.3795 0.224 Uiso 1 1 calc R . .
H93B H 0.6735 0.3436 0.3371 0.224 Uiso 1 1 calc R . .
H93C H 0.7584 0.3540 0.3984 0.224 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 . 2 ?
O1 Mn1 O2 94.17(15) . . ?
O1 Mn1 O2 85.83(15) 2 . ?
O1 Mn1 O2 85.83(15) . 2 ?
O1 Mn1 O2 94.17(15) 2 2 ?
O2 Mn1 O2 180.0 . 2 ?
O1 Mn1 O3 90.27(16) . 2 ?
O1 Mn1 O3 89.73(16) 2 2 ?
O2 Mn1 O3 90.61(14) . 2 ?
O2 Mn1 O3 89.38(14) 2 2 ?
O1 Mn1 O3 89.73(16) . . ?
O1 Mn1 O3 90.27(16) 2 . ?
O2 Mn1 O3 89.38(14) . . ?
O2 Mn1 O3 90.62(14) 2 . ?
O3 Mn1 O3 180.0 2 . ?
O4 Mn2 O6 95.76(14) . . ?
O4 Mn2 O5 92.31(14) . . ?
O6 Mn2 O5 95.60(15) . . ?
O4 Mn2 N3 80.84(15) . . ?
O6 Mn2 N3 163.09(17) . . ?
O5 Mn2 N3 101.07(16) . . ?
O4 Mn2 N2 161.16(15) . . ?
O6 Mn2 N2 101.70(15) . . ?
O5 Mn2 N2 79.09(16) . . ?
N3 Mn2 N2 84.38(17) . . ?
O4 Mn2 N1 106.49(16) . . ?
O6 Mn2 N1 78.70(16) . . ?
O5 Mn2 N1 160.74(15) . . ?
N3 Mn2 N1 86.35(17) . . ?
N2 Mn2 N1 84.04(17) . . ?
O8 Mn3 O10 167.93(16) . . ?
O8 Mn3 O7 95.17(14) . . ?
O10 Mn3 O7 94.65(14) . . ?
O8 Mn3 N4 81.55(16) . . ?
O10 Mn3 N4 88.03(16) . . ?
O7 Mn3 N4 173.99(17) . . ?
O8 Mn3 O6 95.09(14) . . ?
O10 Mn3 O6 92.13(14) . . ?
O7 Mn3 O6 88.71(14) . . ?
N4 Mn3 O6 96.58(16) . . ?
O8 Mn3 O9 91.98(15) . . ?
O10 Mn3 O9 82.03(15) . . ?
O7 Mn3 O9 84.24(15) . . ?
N4 Mn3 O9 90.82(17) . . ?
O6 Mn3 O9 170.43(13) . . ?
O8 Mn3 Mn4 159.66(11) . . ?
O10 Mn3 Mn4 30.82(10) . . ?
O7 Mn3 Mn4 64.50(9) . . ?
N4 Mn3 Mn4 118.65(12) . . ?
O6 Mn3 Mn4 85.38(9) . . ?
O9 Mn3 Mn4 85.75(10) . . ?
O8 Mn3 Mn5 140.39(11) . . ?
O10 Mn3 Mn5 29.99(10) . . ?
O7 Mn3 Mn5 124.37(9) . . ?
N4 Mn3 Mn5 58.85(12) . . ?
O6 Mn3 Mn5 88.83(9) . . ?
O9 Mn3 Mn5 89.83(11) . . ?
Mn4 Mn3 Mn5 59.91(2) . . ?
O11 Mn4 O10 170.15(16) . . ?
O11 Mn4 O13 93.64(15) . . ?
O10 Mn4 O13 93.67(15) . . ?
O11 Mn4 N5 81.59(16) . . ?
O10 Mn4 N5 90.73(16) . . ?
O13 Mn4 N5 174.32(17) . . ?
O11 Mn4 O4 98.11(15) . . ?
O10 Mn4 O4 88.39(14) . . ?
O13 Mn4 O4 90.74(14) . . ?
N5 Mn4 O4 92.99(15) . . ?
O11 Mn4 O12 91.01(17) . . ?
O10 Mn4 O12 82.16(16) . . ?
O13 Mn4 O12 91.86(16) . . ?
N5 Mn4 O12 85.17(17) . . ?
O4 Mn4 O12 170.34(13) . . ?
O11 Mn4 Mn3 141.42(11) . . ?
O10 Mn4 Mn3 31.20(10) . . ?
O13 Mn4 Mn3 124.77(11) . . ?
N5 Mn4 Mn3 59.86(12) . . ?
O4 Mn4 Mn3 86.04(8) . . ?
O12 Mn4 Mn3 84.84(10) . . ?
O11 Mn4 Mn5 157.93(11) . . ?
O10 Mn4 Mn5 30.34(10) . . ?
O13 Mn4 Mn5 64.33(11) . . ?
N5 Mn4 Mn5 120.48(12) . . ?
O4 Mn4 Mn5 81.73(9) . . ?
O12 Mn4 Mn5 91.01(12) . . ?
Mn3 Mn4 Mn5 60.64(2) . . ?
O14 Mn5 O10 167.60(17) . . ?
O14 Mn5 O15 95.58(16) . . ?
O10 Mn5 O15 93.41(15) . . ?
O14 Mn5 N6 80.95(17) . . ?
O10 Mn5 N6 88.91(16) . . ?
O15 Mn5 N6 171.09(19) . . ?
O14 Mn5 O5 98.00(16) . . ?
O10 Mn5 O5 90.38(15) . . ?
O15 Mn5 O5 90.88(15) . . ?
N6 Mn5 O5 97.70(16) . . ?
O14 Mn5 O16 89.3(2) . . ?
O10 Mn5 O16 83.1(2) . . ?
O15 Mn5 O16 84.5(2) . . ?
N6 Mn5 O16 87.2(2) . . ?
O5 Mn5 O16 171.78(19) . . ?
O14 Mn5 Mn4 140.40(12) . . ?
O10 Mn5 Mn4 30.17(10) . . ?
O15 Mn5 Mn4 123.53(11) . . ?
N6 Mn5 Mn4 59.45(13) . . ?
O5 Mn5 Mn4 88.25(9) . . ?
O16 Mn5 Mn4 88.60(18) . . ?
O14 Mn5 Mn3 160.00(12) . . ?
O10 Mn5 Mn3 30.19(10) . . ?
O15 Mn5 Mn3 64.43(11) . . ?
N6 Mn5 Mn3 118.84(13) . . ?
O5 Mn5 Mn3 82.89(9) . . ?
O16 Mn5 Mn3 88.97(17) . . ?
Mn4 Mn5 Mn3 59.45(2) . . ?
N1 O1 Mn1 114.1(3) . . ?
N2 O2 Mn1 114.6(3) . . ?
N3 O3 Mn1 115.7(3) . . ?
C36 O4 Mn2 116.1(3) . . ?
C36 O4 Mn4 110.2(3) . . ?
Mn2 O4 Mn4 126.93(16) . . ?
C22 O5 Mn2 116.9(3) . . ?
C22 O5 Mn5 111.7(3) . . ?
Mn2 O5 Mn5 127.09(17) . . ?
C8 O6 Mn2 116.9(3) . . ?
C8 O6 Mn3 112.3(3) . . ?
Mn2 O6 Mn3 125.50(16) . . ?
N5 O7 Mn3 114.1(3) . . ?
C50 O8 Mn3 118.1(3) . . ?
Mn4 O10 Mn5 119.49(18) . . ?
Mn4 O10 Mn3 117.98(18) . . ?
Mn5 O10 Mn3 119.82(18) . . ?
C64 O11 Mn4 118.0(3) . . ?
C85 O12 Mn4 124.7(6) . . ?
N6 O13 Mn4 114.4(3) . . ?
C78 O14 Mn5 117.9(3) . . ?
N4 O15 Mn5 114.1(3) . . ?
C86 O16 Mn5 131.4(7) . . ?
C1 N1 O1 120.0(5) . . ?
C1 N1 Mn2 116.9(4) . . ?
O1 N1 Mn2 122.4(3) . . ?
C15 N2 O2 119.5(5) . . ?
C15 N2 Mn2 117.3(4) . . ?
O2 N2 Mn2 123.1(3) . . ?
C29 N3 O3 123.1(4) . . ?
C29 N3 Mn2 114.2(4) . . ?
O3 N3 Mn2 121.5(3) . . ?
C43 N4 O15 119.6(4) . . ?
C43 N4 Mn3 117.4(3) . . ?
O15 N4 Mn3 122.4(3) . . ?
C57 N5 O7 121.6(4) . . ?
C57 N5 Mn4 116.9(3) . . ?
O7 N5 Mn4 121.1(3) . . ?
C71 N6 O13 120.1(4) . . ?
C71 N6 Mn5 117.9(4) . . ?
O13 N6 Mn5 121.7(3) . . ?
N1 C1 C2 125.0(5) . . ?
N1 C1 C8 112.7(5) . . ?
C2 C1 C8 122.2(4) . . ?
C3 C2 C7 117.8(5) . . ?
C3 C2 C1 119.2(5) . . ?
C7 C2 C1 122.9(5) . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(7) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
O6 C8 C1 112.3(4) . . ?
O6 C8 C9 111.1(4) . . ?
C1 C8 C9 108.2(4) . . ?
O6 C8 H8 108.4 . . ?
C1 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C10 C9 C14 119.5(5) . . ?
C10 C9 C8 121.5(5) . . ?
C14 C9 C8 119.0(5) . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 120.2(5) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 C16 126.5(5) . . ?
N2 C15 C22 114.7(5) . . ?
C16 C15 C22 118.6(5) . . ?
C17 C16 C21 120.4(5) . . ?
C17 C16 C15 120.9(5) . . ?
C21 C16 C15 118.2(5) . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 119.5(6) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
O5 C22 C15 111.2(4) . . ?
O5 C22 C23 111.2(4) . . ?
C15 C22 C23 109.1(4) . . ?
O5 C22 H22 108.4 . . ?
C15 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
C24 C23 C28 119.0(5) . . ?
C24 C23 C22 121.1(5) . . ?
C28 C23 C22 119.9(5) . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
N3 C29 C30 123.8(5) . . ?
N3 C29 C36 115.0(4) . . ?
C30 C29 C36 121.1(4) . . ?
C35 C30 C31 118.2(5) . . ?
C35 C30 C29 123.4(5) . . ?
C31 C30 C29 118.4(5) . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.8(6) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
O4 C36 C29 110.9(4) . . ?
O4 C36 C37 110.5(4) . . ?
C29 C36 C37 110.0(5) . . ?
O4 C36 H36 108.5 . . ?
C29 C36 H36 108.5 . . ?
C37 C36 H36 108.5 . . ?
C42 C37 C38 119.0(6) . . ?
C42 C37 C36 120.7(5) . . ?
C38 C37 C36 120.3(6) . . ?
C39 C38 C37 121.1(7) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.2(7) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 120.2(6) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
N4 C43 C44 126.0(5) . . ?
N4 C43 C50 111.2(4) . . ?
C44 C43 C50 122.7(4) . . ?
C49 C44 C45 119.5(5) . . ?
C49 C44 C43 119.1(5) . . ?
C45 C44 C43 121.4(5) . . ?
C46 C45 C44 119.0(6) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.4(6) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 120.6(6) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
O8 C50 C51 109.4(4) . . ?
O8 C50 C43 110.1(4) . . ?
C51 C50 C43 113.1(4) . . ?
O8 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C43 C50 H50 108.0 . . ?
C52 C51 C56 118.2(5) . . ?
C52 C51 C50 120.1(5) . . ?
C56 C51 C50 121.7(5) . . ?
C51 C52 C53 120.5(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 120.7(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.5(6) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
N5 C57 C58 128.1(4) . . ?
N5 C57 C64 111.1(4) . . ?
C58 C57 C64 120.8(4) . . ?
C63 C58 C59 118.5(5) . . ?
C63 C58 C57 119.1(4) . . ?
C59 C58 C57 122.3(5) . . ?
C60 C59 C58 119.1(5) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C61 C60 C59 121.4(5) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 119.7(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 119.9(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 121.3(5) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
O11 C64 C65 109.0(4) . . ?
O11 C64 C57 110.1(4) . . ?
C65 C64 C57 111.9(4) . . ?
O11 C64 H64 108.6 . . ?
C65 C64 H64 108.6 . . ?
C57 C64 H64 108.6 . . ?
C66 C65 C70 119.3(5) . . ?
C66 C65 C64 120.2(5) . . ?
C70 C65 C64 120.4(5) . . ?
C65 C66 C67 120.5(6) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 119.4(7) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 120.7(6) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C70 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C65 C70 C69 120.2(6) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
N6 C71 C72 126.4(5) . . ?
N6 C71 C78 111.2(5) . . ?
C72 C71 C78 122.2(5) . . ?
C73 C72 C77 117.7(5) . . ?
C73 C72 C71 123.0(5) . . ?
C77 C72 C71 119.3(5) . . ?
C72 C73 C74 120.4(6) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 120.6(7) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C77 120.1(6) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C72 120.8(6) . . ?
C76 C77 H77 119.6 . . ?
C72 C77 H77 119.6 . . ?
O14 C78 C71 110.5(4) . . ?
O14 C78 C79 108.5(5) . . ?
C71 C78 C79 113.8(5) . . ?
O14 C78 H78 107.9 . . ?
C71 C78 H78 107.9 . . ?
C79 C78 H78 107.9 . . ?
C80 C79 C84 119.2(6) . . ?
C80 C79 C78 123.5(6) . . ?
C84 C79 C78 117.3(5) . . ?
C79 C80 C81 120.4(7) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 118.1(8) . . ?
C82 C81 H81 121.0 . . ?
C80 C81 H81 121.0 . . ?
C83 C82 C81 122.1(8) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C84 C83 C82 118.3(8) . . ?
C84 C83 H83 120.8 . . ?
C82 C83 H83 120.8 . . ?
C83 C84 C79 121.6(7) . . ?
C83 C84 H84 119.2 . . ?
C79 C84 H84 119.2 . . ?
O17 C87 H87A 109.5 . . ?
O17 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O17 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O18 C88 H88A 109.5 . . ?
O18 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O18 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O19 C89 H89A 109.5 . . ?
O19 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O19 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O20 C90 H90A 109.5 . . ?
O20 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O20 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O21 C91 H91A 109.5 . . ?
O21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O22 C92 H92A 109.5 . . ?
O22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O23 C93 H93A 109.5 . . ?
O23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.918(4) . ?
Mn1 O1 1.918(4) 2 ?
Mn1 O2 1.963(3) . ?
Mn1 O2 1.963(3) 2 ?
Mn1 O3 2.117(4) 2 ?
Mn1 O3 2.117(4) . ?
Mn2 O4 1.914(3) . ?
Mn2 O6 1.946(3) . ?
Mn2 O5 1.984(4) . ?
Mn2 N3 2.033(4) . ?
Mn2 N2 2.042(5) . ?
Mn2 N1 2.073(5) . ?
Mn3 O8 1.841(3) . ?
Mn3 O10 1.864(3) . ?
Mn3 O7 1.928(3) . ?
Mn3 N4 1.979(4) . ?
Mn3 O6 2.203(4) . ?
Mn3 O9 2.476(5) . ?
Mn3 Mn4 3.1779(10) . ?
Mn3 Mn5 3.2162(11) . ?
Mn4 O11 1.831(3) . ?
Mn4 O10 1.843(3) . ?
Mn4 O13 1.924(3) . ?
Mn4 N5 1.979(4) . ?
Mn4 O4 2.293(3) . ?
Mn4 O12 2.403(5) . ?
Mn4 Mn5 3.1928(12) . ?
Mn5 O14 1.842(4) . ?
Mn5 O10 1.853(3) . ?
Mn5 O15 1.914(4) . ?
Mn5 N6 1.980(4) . ?
Mn5 O5 2.196(4) . ?
Mn5 O16 2.503(8) . ?
O1 N1 1.354(6) . ?
O2 N2 1.361(6) . ?
O3 N3 1.322(5) . ?
O4 C36 1.432(6) . ?
O5 C22 1.405(6) . ?
O6 C8 1.421(6) . ?
O7 N5 1.358(5) . ?
O8 C50 1.416(6) . ?
O11 C64 1.410(6) . ?
O12 C85 1.401(11) . ?
O13 N6 1.355(5) . ?
O14 C78 1.418(6) . ?
O15 N4 1.369(5) . ?
O16 C86 1.536(14) . ?
O17 C87 1.626(16) . ?
O18 C88 1.316(9) . ?
O19 C89 1.502(10) . ?
O20 C90 1.394(8) . ?
O21 C91 1.295(13) . ?
O22 C92 1.441(17) . ?
O23 C93 1.377(11) . ?
N1 C1 1.284(6) . ?
N2 C15 1.295(6) . ?
N3 C29 1.296(6) . ?
N4 C43 1.300(6) . ?
N5 C57 1.295(6) . ?
N6 C71 1.300(6) . ?
C1 C2 1.462(7) . ?
C1 C8 1.497(8) . ?
C2 C3 1.392(7) . ?
C2 C7 1.397(8) . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.347(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.542(7) . ?
C8 H8 0.9800 . ?
C9 C10 1.371(7) . ?
C9 C14 1.380(8) . ?
C10 C11 1.376(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.475(7) . ?
C15 C22 1.502(8) . ?
C16 C17 1.375(8) . ?
C16 C21 1.395(8) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.535(7) . ?
C22 H22 0.9800 . ?
C23 C24 1.377(8) . ?
C23 C28 1.394(7) . ?
C24 C25 1.390(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.478(7) . ?
C29 C36 1.484(7) . ?
C30 C35 1.379(8) . ?
C30 C31 1.400(8) . ?
C31 C32 1.385(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.506(7) . ?
C36 H36 0.9800 . ?
C37 C42 1.361(8) . ?
C37 C38 1.402(8) . ?
C38 C39 1.350(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.401(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.464(7) . ?
C43 C50 1.537(7) . ?
C44 C49 1.378(8) . ?
C44 C45 1.397(8) . ?
C45 C46 1.390(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.370(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.368(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.410(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.504(7) . ?
C50 H50 0.9800 . ?
C51 C52 1.376(8) . ?
C51 C56 1.378(7) . ?
C52 C53 1.383(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.363(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.464(7) . ?
C57 C64 1.536(6) . ?
C58 C63 1.368(7) . ?
C58 C59 1.412(7) . ?
C59 C60 1.380(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.386(8) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.507(7) . ?
C64 H64 0.9800 . ?
C65 C66 1.369(8) . ?
C65 C70 1.380(8) . ?
C66 C67 1.404(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.358(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.371(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.389(8) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.473(7) . ?
C71 C78 1.513(8) . ?
C72 C73 1.373(8) . ?
C72 C77 1.392(8) . ?
C73 C74 1.393(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.349(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.344(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.388(8) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79 1.531(8) . ?
C78 H78 0.9800 . ?
C79 C80 1.359(9) . ?
C79 C84 1.377(9) . ?
C80 C81 1.400(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.361(11) . ?
C81 H81 0.9300 . ?
C82 C83 1.374(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.353(9) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
