#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007074.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_7007074
loop_
_publ_author_name
'Murugesu, Muralee'
'Wernsdorfer, Wolfgang'
'Abboud, Khalil A.'
'Brechin, Euan K.'
'Christou, George'
_publ_section_title
;
 New Mn12 single-molecule magnets from edge-sharing bioctahedra.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2285
_journal_page_last               2287
_journal_paper_doi               10.1039/b517108c
_journal_year                    2006
_chemical_formula_sum            'C184 H198 Mn12 N12 O42'
_chemical_formula_weight         3908.82
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.180(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.5435(15)
_cell_length_b                   18.8989(14)
_cell_length_c                   25.3111(19)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9163.2(12)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81055
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         20946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0616
_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)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                9314
_reflns_number_total             20946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b517108c.txt
_cod_data_source_block           xm54
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.01369(4) 0.02229(4) 0.45110(3) 0.0188(2) Uani 1 1 d . . .
Mn2 Mn 1.03502(4) -0.13666(4) 0.48276(3) 0.0190(2) Uani 1 1 d . . .
Mn3 Mn 0.86055(4) 0.07736(5) 0.38922(3) 0.0239(2) Uani 1 1 d . . .
Mn4 Mn 0.80431(5) 0.18977(5) 0.45886(4) 0.0262(2) Uani 1 1 d . . .
Mn5 Mn 1.17375(5) -0.02718(5) 0.49571(4) 0.0265(2) Uani 1 1 d . . .
Mn6 Mn 0.87272(4) -0.12727(5) 0.41323(3) 0.0235(2) Uani 1 1 d . . .
O1 O 0.95959(18) 0.07330(18) 0.38442(14) 0.0205(8) Uani 1 1 d . . .
O2 O 1.04663(18) 0.13129(18) 0.49597(13) 0.0197(8) Uani 1 1 d . . .
O3 O 1.11736(18) -0.13267(18) 0.46351(14) 0.0202(8) Uani 1 1 d . . .
O4 O 0.97700(18) -0.08958(18) 0.41447(13) 0.0202(8) Uani 1 1 d . . .
O5 O 1.09153(18) 0.01149(18) 0.42675(14) 0.0205(8) Uani 1 1 d . . .
O6 O 1.06035(17) -0.02883(18) 0.52002(14) 0.0191(8) Uani 1 1 d . . .
O7 O 0.7544(2) 0.2249(2) 0.37369(16) 0.0358(10) Uani 1 1 d . . .
O8 O 0.7940(2) 0.1462(2) 0.32593(15) 0.0333(10) Uani 1 1 d . . .
O10 O 0.78744(19) 0.08208(19) 0.42883(14) 0.0246(9) Uani 1 1 d . . .
O11 O 0.7325(2) 0.1780(2) 0.49971(17) 0.0362(11) Uani 1 1 d . . .
O12 O 0.8502(2) 0.2903(2) 0.49661(18) 0.0367(11) Uani 1 1 d . . .
H12A H 0.8929 0.2846 0.5153 0.055 Uiso 1 1 calc R . .
H12B H 0.834(3) 0.327(4) 0.513(3) 0.06(2) Uiso 1 1 d . . .
O13 O 0.9012(2) -0.2365(2) 0.40226(15) 0.0301(10) Uani 1 1 d . . .
O14 O 1.01647(19) -0.24287(19) 0.45011(15) 0.0250(9) Uani 1 1 d . . .
O15 O 0.8147(2) -0.1271(2) 0.31247(16) 0.0372(11) Uani 1 1 d . . .
O16 O 0.83487(19) -0.0278(2) 0.36023(15) 0.0279(9) Uani 1 1 d . . .
O17 O 0.7752(2) -0.1724(2) 0.42051(18) 0.0428(12) Uani 1 1 d . . .
O18 O 1.09365(18) -0.17344(18) 0.55462(14) 0.0194(8) Uani 1 1 d . . .
O19 O 1.2582(2) -0.0635(2) 0.47322(17) 0.0373(11) Uani 1 1 d . . .
O20 O 1.1918(2) 0.0738(2) 0.53371(17) 0.0396(11) Uani 1 1 d . . .
O21 O 0.9712(2) 0.2850(2) 0.32529(15) 0.0344(10) Uani 1 1 d . . .
H21A H 0.9888 0.2890 0.3002 0.052 Uiso 1 1 calc R . .
O22 O 1.0331(2) -0.1833(2) 0.28786(16) 0.0351(11) Uani 1 1 d . . .
H22A H 1.0318 -0.1926 0.2551 0.053 Uiso 1 1 calc R . .
C1 C 1.1095(3) -0.1460(3) 0.4054(2) 0.0244(13) Uani 1 1 d . . .
H1A H 1.0919 -0.1948 0.3953 0.029 Uiso 1 1 calc R . .
H1B H 1.1560 -0.1431 0.4021 0.029 Uiso 1 1 calc R . .
C2 C 0.9847(3) -0.1019(3) 0.3604(2) 0.0231(13) Uani 1 1 d . . .
H2A H 0.9552 -0.0677 0.3324 0.028 Uiso 1 1 calc R . .
H2B H 0.9675 -0.1500 0.3470 0.028 Uiso 1 1 calc R . .
C3 C 1.0847(3) -0.0175(3) 0.3730(2) 0.0229(13) Uani 1 1 d . . .
H3A H 1.1305 -0.0139 0.3685 0.028 Uiso 1 1 calc R . .
H3B H 1.0512 0.0119 0.3431 0.028 Uiso 1 1 calc R . .
C4 C 1.0604(3) -0.0949(3) 0.3633(2) 0.0214(13) Uani 1 1 d . . .
C5 C 1.0601(3) -0.1140(3) 0.3032(2) 0.0275(14) Uani 1 1 d . . .
H5A H 1.0311 -0.0795 0.2751 0.033 Uiso 1 1 calc R . .
H5B H 1.1083 -0.1115 0.3032 0.033 Uiso 1 1 calc R . .
C7 C 1.0606(3) 0.1846(3) 0.4608(2) 0.0227(13) Uani 1 1 d . . .
H7A H 1.1016 0.1698 0.4518 0.027 Uiso 1 1 calc R . .
H7B H 1.0728 0.2293 0.4826 0.027 Uiso 1 1 calc R . .
C8 C 0.9850(3) 0.1354(3) 0.3651(2) 0.0230(13) Uani 1 1 d . . .
H8A H 0.9503 0.1496 0.3280 0.028 Uiso 1 1 calc R . .
H8B H 1.0287 0.1230 0.3592 0.028 Uiso 1 1 calc R . .
C9 C 0.9993(3) 0.1987(3) 0.4052(2) 0.0204(12) Uani 1 1 d . . .
C10 C 1.0228(3) 0.2611(3) 0.3764(2) 0.0259(13) Uani 1 1 d . . .
H10A H 1.0368 0.3011 0.4034 0.031 Uiso 1 1 calc R . .
H10B H 1.0645 0.2462 0.3684 0.031 Uiso 1 1 calc R . .
C12 C 1.0658(3) -0.2244(3) 0.5838(2) 0.0227(13) Uani 1 1 d . . .
H12D H 1.1026 -0.2363 0.6206 0.027 Uiso 1 1 calc R . .
H12C H 1.0538 -0.2684 0.5610 0.027 Uiso 1 1 calc R . .
C13 C 0.7664(3) -0.1264(3) 0.4522(2) 0.0307(14) Uani 1 1 d . . .
C14 C 0.7091(3) -0.1299(4) 0.4771(3) 0.0394(16) Uani 1 1 d . . .
H14A H 0.7030 -0.0807 0.4891 0.047 Uiso 1 1 calc R . .
C15 C 0.7338(4) -0.1748(4) 0.5311(3) 0.050(2) Uani 1 1 d . . .
C16 C 0.6382(3) -0.1531(4) 0.4357(3) 0.0386(17) Uani 1 1 d . . .
C17 C 0.6254(4) -0.2185(4) 0.4096(3) 0.069(3) Uani 1 1 d . . .
H17A H 0.6631 -0.2509 0.4175 0.083 Uiso 1 1 calc R . .
C18 C 0.5826(4) -0.1059(5) 0.4243(3) 0.066(2) Uani 1 1 d . . .
H18A H 0.5891 -0.0607 0.4419 0.079 Uiso 1 1 calc R . .
C19 C 0.7640(4) -0.2408(4) 0.5340(4) 0.062(2) Uani 1 1 d . . .
H19A H 0.7701 -0.2603 0.5015 0.074 Uiso 1 1 calc R . .
C20 C 0.8104(3) -0.0616(3) 0.3129(2) 0.0252(13) Uani 1 1 d . . .
C21 C 0.7799(3) -0.0164(3) 0.2594(2) 0.0265(14) Uani 1 1 d . . .
H21B H 0.7691 0.0311 0.2717 0.032 Uiso 1 1 calc R . .
C22 C 0.7124(3) -0.0448(4) 0.2163(2) 0.0329(15) Uani 1 1 d . . .
C23 C 0.7045(4) -0.1136(4) 0.1956(3) 0.056(2) Uani 1 1 d . . .
H23A H 0.7423 -0.1460 0.2092 0.068 Uiso 1 1 calc R . .
C24 C 0.6420(5) -0.1353(5) 0.1554(3) 0.081(3) Uani 1 1 d . . .
H24A H 0.6379 -0.1827 0.1421 0.098 Uiso 1 1 calc R . .
C25 C 0.5861(5) -0.0914(6) 0.1341(4) 0.078(3) Uani 1 1 d . . .
H25A H 0.5437 -0.1078 0.1065 0.094 Uiso 1 1 calc R . .
C26 C 0.5924(4) -0.0232(6) 0.1534(3) 0.072(3) Uani 1 1 d . . .
H26A H 0.5538 0.0082 0.1390 0.087 Uiso 1 1 calc R . .
C27 C 0.6549(4) 0.0011(4) 0.1943(3) 0.055(2) Uani 1 1 d . . .
H27A H 0.6585 0.0487 0.2070 0.066 Uiso 1 1 calc R . .
C28 C 0.8356(3) -0.0049(3) 0.2331(2) 0.0296(14) Uani 1 1 d . . .
C29 C 0.8538(3) 0.0649(3) 0.2256(3) 0.0407(17) Uani 1 1 d . . .
H29A H 0.8328 0.1034 0.2376 0.049 Uiso 1 1 calc R . .
C30 C 0.9030(4) 0.0774(4) 0.2003(3) 0.0515(19) Uani 1 1 d . . .
H30A H 0.9157 0.1246 0.1954 0.062 Uiso 1 1 calc R . .
C31 C 0.9329(4) 0.0222(4) 0.1826(3) 0.051(2) Uani 1 1 d . . .
H31A H 0.9656 0.0312 0.1647 0.061 Uiso 1 1 calc R . .
C32 C 0.9156(3) -0.0481(4) 0.1906(2) 0.0427(18) Uani 1 1 d . . .
H32A H 0.9368 -0.0863 0.1785 0.051 Uiso 1 1 calc R . .
C33 C 0.8678(3) -0.0612(4) 0.2160(2) 0.0373(16) Uani 1 1 d . . .
H33A H 0.8567 -0.1086 0.2220 0.045 Uiso 1 1 calc R . .
C34 C 0.7518(3) 0.1939(3) 0.3294(2) 0.0320(15) Uani 1 1 d . . .
C35 C 0.6922(3) 0.2093(4) 0.2739(3) 0.0396(17) Uani 1 1 d . . .
H35A H 0.6624 0.1659 0.2658 0.048 Uiso 1 1 calc R . .
C36 C 0.6454(3) 0.2682(4) 0.2784(3) 0.0408(17) Uani 1 1 d . . .
C37 C 0.5867(4) 0.2555(5) 0.2905(3) 0.072(3) Uani 1 1 d . . .
H37A H 0.5759 0.2079 0.2964 0.086 Uiso 1 1 calc R . .
C38 C 0.5428(5) 0.3081(6) 0.2947(4) 0.090(3) Uani 1 1 d . . .
H38A H 0.5014 0.2970 0.3015 0.108 Uiso 1 1 calc R . .
C39 C 0.5600(5) 0.3767(6) 0.2887(4) 0.081(3) Uani 1 1 d . . .
H39A H 0.5314 0.4140 0.2934 0.097 Uiso 1 1 calc R . .
C40 C 0.6183(5) 0.3928(5) 0.2761(4) 0.094(3) Uani 1 1 d . . .
H40A H 0.6297 0.4404 0.2712 0.113 Uiso 1 1 calc R . .
C41 C 0.6597(4) 0.3373(4) 0.2707(4) 0.069(2) Uani 1 1 d . . .
H41A H 0.6995 0.3476 0.2614 0.083 Uiso 1 1 calc R . .
C42 C 0.7161(3) 0.2167(3) 0.2239(2) 0.0360(16) Uani 1 1 d . . .
C43 C 0.6720(4) 0.1942(3) 0.1708(3) 0.0424(17) Uani 1 1 d . . .
H43A H 0.6272 0.1761 0.1661 0.051 Uiso 1 1 calc R . .
C44 C 0.6926(4) 0.1979(4) 0.1251(3) 0.0469(19) Uani 1 1 d . . .
H44A H 0.6620 0.1819 0.0891 0.056 Uiso 1 1 calc R . .
C45 C 0.7576(4) 0.2248(4) 0.1308(3) 0.051(2) Uani 1 1 d . . .
H45A H 0.7716 0.2271 0.0989 0.061 Uiso 1 1 calc R . .
C46 C 0.8019(4) 0.2484(4) 0.1833(3) 0.0459(18) Uani 1 1 d . . .
H46A H 0.8462 0.2676 0.1875 0.055 Uiso 1 1 calc R . .
C47 C 0.7812(4) 0.2437(3) 0.2298(3) 0.0399(17) Uani 1 1 d . . .
H47A H 0.8119 0.2592 0.2659 0.048 Uiso 1 1 calc R . .
C48 C 0.7135(3) 0.1249(4) 0.5197(3) 0.0360(16) Uani 1 1 d . . .
C49 C 0.6514(3) 0.1374(4) 0.5390(3) 0.0391(16) Uani 1 1 d . . .
H49A H 0.6639 0.1793 0.5649 0.047 Uiso 1 1 calc R . .
C50 C 0.5874(3) 0.1580(4) 0.4896(3) 0.0402(17) Uani 1 1 d . . .
C51 C 0.5782(4) 0.1389(4) 0.4337(3) 0.054(2) Uani 1 1 d . . .
H51A H 0.6119 0.1106 0.4259 0.065 Uiso 1 1 calc R . .
C52 C 0.5181(5) 0.1624(5) 0.3894(4) 0.076(3) Uani 1 1 d . . .
H52A H 0.5116 0.1506 0.3514 0.091 Uiso 1 1 calc R . .
C53 C 0.4695(5) 0.2018(5) 0.4003(6) 0.094(4) Uani 1 1 d . . .
H53A H 0.4292 0.2168 0.3698 0.113 Uiso 1 1 calc R . .
C54 C 0.4771(5) 0.2202(5) 0.4542(5) 0.082(3) Uani 1 1 d . . .
H54A H 0.4423 0.2479 0.4611 0.099 Uiso 1 1 calc R . .
C55 C 0.5351(4) 0.1987(4) 0.4983(4) 0.065(2) Uani 1 1 d . . .
H55A H 0.5402 0.2118 0.5358 0.078 Uiso 1 1 calc R . .
C56 C 0.6408(3) 0.0761(3) 0.5739(3) 0.0321(15) Uani 1 1 d . . .
C57 C 0.5940(4) 0.0230(4) 0.5504(3) 0.0449(18) Uani 1 1 d . . .
H57A H 0.5663 0.0246 0.5111 0.054 Uiso 1 1 calc R . .
C58 C 0.5861(4) -0.0332(4) 0.5829(3) 0.055(2) Uani 1 1 d . . .
H58A H 0.5541 -0.0701 0.5657 0.066 Uiso 1 1 calc R . .
C59 C 0.6246(4) -0.0356(4) 0.6405(3) 0.052(2) Uani 1 1 d . . .
H59A H 0.6180 -0.0730 0.6631 0.063 Uiso 1 1 calc R . .
C60 C 0.6718(4) 0.0162(5) 0.6643(3) 0.068(2) Uani 1 1 d . . .
H60A H 0.6997 0.0141 0.7034 0.082 Uiso 1 1 calc R . .
C61 C 0.6799(4) 0.0738(4) 0.6308(3) 0.0513(19) Uani 1 1 d . . .
H61A H 0.7122 0.1106 0.6479 0.062 Uiso 1 1 calc R . .
C62 C 0.9582(3) -0.2692(3) 0.4213(2) 0.0271(14) Uani 1 1 d . . .
C63 C 0.9577(3) -0.3494(3) 0.4118(2) 0.0340(15) Uani 1 1 d . . .
H63A H 1.0077 -0.3643 0.4236 0.041 Uiso 1 1 calc R . .
C64 C 0.9233(3) -0.3697(3) 0.3502(2) 0.0323(15) Uani 1 1 d . . .
C65 C 0.9318(4) -0.3270(4) 0.3080(3) 0.0498(19) Uani 1 1 d . . .
H65A H 0.9558 -0.2832 0.3186 0.060 Uiso 1 1 calc R . .
C66 C 0.9067(5) -0.3459(4) 0.2522(3) 0.066(2) Uani 1 1 d . . .
H66A H 0.9127 -0.3158 0.2243 0.079 Uiso 1 1 calc R . .
C67 C 0.8725(5) -0.4098(5) 0.2374(3) 0.075(3) Uani 1 1 d . . .
H67A H 0.8547 -0.4234 0.1986 0.090 Uiso 1 1 calc R . .
C68 C 0.8635(4) -0.4542(4) 0.2768(3) 0.064(2) Uani 1 1 d . . .
H68A H 0.8401 -0.4982 0.2658 0.077 Uiso 1 1 calc R . .
C69 C 0.8891(3) -0.4338(3) 0.3331(3) 0.0443(18) Uani 1 1 d . . .
H69A H 0.8830 -0.4643 0.3607 0.053 Uiso 1 1 calc R . .
C70 C 0.9296(4) -0.3833(3) 0.4533(3) 0.0404(17) Uani 1 1 d . . .
C71 C 0.9769(4) -0.4115(4) 0.5036(3) 0.058(2) Uani 1 1 d . . .
H71A H 1.0255 -0.4112 0.5103 0.070 Uiso 1 1 calc R . .
C72 C 0.8819(6) -0.4402(4) 0.5341(4) 0.075(3) Uani 1 1 d . . .
H72A H 0.8650 -0.4599 0.5612 0.090 Uiso 1 1 calc R . .
C73 C 0.8371(5) -0.4124(5) 0.4863(4) 0.073(3) Uani 1 1 d . . .
H73A H 0.7885 -0.4128 0.4795 0.088 Uiso 1 1 calc R . .
C74 C 0.8609(4) -0.3827(4) 0.4461(3) 0.056(2) Uani 1 1 d . . .
H74A H 0.8283 -0.3616 0.4131 0.067 Uiso 1 1 calc R . .
C75 C 0.9524(6) -0.4404(4) 0.5442(3) 0.074(3) Uani 1 1 d . . .
H75A H 0.9842 -0.4598 0.5784 0.089 Uiso 1 1 calc R . .
C80 C 0.7258(4) -0.1480(5) 0.5783(3) 0.071(3) Uani 1 1 d . . .
H80A H 0.7058 -0.1025 0.5776 0.085 Uiso 1 1 calc R . .
C81 C 0.7471(5) -0.1881(7) 0.6277(4) 0.098(4) Uani 1 1 d . . .
H81A H 0.7396 -0.1699 0.6600 0.117 Uiso 1 1 calc R . .
C82 C 0.7776(5) -0.2513(7) 0.6315(5) 0.106(4) Uani 1 1 d . . .
H82A H 0.7934 -0.2767 0.6663 0.127 Uiso 1 1 calc R . .
C83 C 0.7853(5) -0.2783(5) 0.5843(5) 0.082(3) Uani 1 1 d . . .
H83A H 0.8057 -0.3237 0.5859 0.098 Uiso 1 1 calc R . .
C84 C 0.5616(5) -0.2388(6) 0.3734(4) 0.083(3) Uani 1 1 d . . .
H84A H 0.5548 -0.2842 0.3561 0.099 Uiso 1 1 calc R . .
C85 C 0.5088(5) -0.1938(7) 0.3626(4) 0.083(3) Uani 1 1 d . . .
H85A H 0.4640 -0.2083 0.3376 0.100 Uiso 1 1 calc R . .
C86 C 0.5157(4) -0.1273(7) 0.3857(3) 0.082(3) Uani 1 1 d . . .
H86A H 0.4769 -0.0961 0.3762 0.098 Uiso 1 1 calc R . .
N1 N 0.7890(3) 0.1014(3) 0.0388(3) 0.0595(18) Uani 1 1 d . . .
C87 C 0.7618(4) 0.0632(4) 0.0570(3) 0.0488(19) Uani 1 1 d . . .
C88 C 0.7247(5) 0.0133(5) 0.0799(3) 0.083(3) Uani 1 1 d . . .
H88A H 0.6798 0.0338 0.0774 0.124 Uiso 1 1 calc R . .
H88B H 0.7528 0.0034 0.1196 0.124 Uiso 1 1 calc R . .
H88C H 0.7165 -0.0308 0.0580 0.124 Uiso 1 1 calc R . .
N2 N 0.1288(4) 0.8773(3) 0.1512(3) 0.0605(19) Uani 1 1 d . . .
C89 C 0.1666(5) 0.8956(4) 0.1307(3) 0.056(2) Uani 1 1 d . . .
C90 C 0.2159(5) 0.9194(5) 0.1054(4) 0.083(3) Uani 1 1 d . . .
H90A H 0.1906 0.9342 0.0662 0.124 Uiso 1 1 calc R . .
H90B H 0.2478 0.8806 0.1058 0.124 Uiso 1 1 calc R . .
H90C H 0.2428 0.9594 0.1271 0.124 Uiso 1 1 calc R . .
N3 N 0.3444(4) 0.5281(5) 0.1565(3) 0.090(3) Uani 1 1 d . . .
C91 C 0.3585(4) 0.4723(6) 0.1746(3) 0.066(3) Uani 1 1 d . . .
C92 C 0.3726(4) 0.3991(5) 0.1971(3) 0.073(3) Uani 1 1 d . . .
H92A H 0.3879 0.4002 0.2385 0.110 Uiso 1 1 calc R . .
H92B H 0.4093 0.3780 0.1860 0.110 Uiso 1 1 calc R . .
H92C H 0.3299 0.3708 0.1817 0.110 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 O6 90.91(15) . 3_756 ?
O1 Mn1 O6 174.58(15) . . ?
O6 Mn1 O6 83.70(15) 3_756 . ?
O1 Mn1 O5 93.22(15) . . ?
O6 Mn1 O5 175.86(15) 3_756 . ?
O6 Mn1 O5 92.17(15) . . ?
O1 Mn1 O4 96.04(13) . . ?
O6 Mn1 O4 91.33(14) 3_756 . ?
O6 Mn1 O4 83.57(13) . . ?
O5 Mn1 O4 87.88(14) . . ?
O1 Mn1 O2 87.61(13) . . ?
O6 Mn1 O2 83.55(13) 3_756 . ?
O6 Mn1 O2 92.31(13) . . ?
O5 Mn1 O2 96.97(14) . . ?
O4 Mn1 O2 173.77(12) . . ?
O1 Mn1 Mn1 132.83(11) . 3_756 ?
O6 Mn1 Mn1 41.92(10) 3_756 3_756 ?
O6 Mn1 Mn1 41.78(10) . 3_756 ?
O5 Mn1 Mn1 133.95(11) . 3_756 ?
O4 Mn1 Mn1 86.58(9) . 3_756 ?
O2 Mn1 Mn1 87.24(9) . 3_756 ?
O1 Mn1 Mn2 134.39(11) . . ?
O6 Mn1 Mn2 91.23(11) 3_756 . ?
O6 Mn1 Mn2 45.56(10) . . ?
O5 Mn1 Mn2 85.62(11) . . ?
O4 Mn1 Mn2 38.36(8) . . ?
O2 Mn1 Mn2 137.85(9) . . ?
Mn1 Mn1 Mn2 62.86(3) 3_756 . ?
O1 Mn1 Mn2 85.83(11) . 3_756 ?
O6 Mn1 Mn2 45.23(10) 3_756 3_756 ?
O6 Mn1 Mn2 90.73(11) . 3_756 ?
O5 Mn1 Mn2 135.48(11) . 3_756 ?
O4 Mn1 Mn2 136.55(9) . 3_756 ?
O2 Mn1 Mn2 38.51(9) . 3_756 ?
Mn1 Mn1 Mn2 62.38(3) 3_756 3_756 ?
Mn2 Mn1 Mn2 125.24(3) . 3_756 ?
O1 Mn1 Mn3 40.11(10) . . ?
O6 Mn1 Mn3 51.58(10) 3_756 . ?
O6 Mn1 Mn3 134.49(11) . . ?
O5 Mn1 Mn3 132.44(10) . . ?
O4 Mn1 Mn3 88.88(9) . . ?
O2 Mn1 Mn3 90.71(9) . . ?
Mn1 Mn1 Mn3 93.13(4) 3_756 . ?
Mn2 Mn1 Mn3 118.20(3) . . ?
Mn2 Mn1 Mn3 65.14(3) 3_756 . ?
O1 Mn1 Mn5 130.76(11) . . ?
O6 Mn1 Mn5 137.69(10) 3_756 . ?
O6 Mn1 Mn5 54.66(10) . . ?
O5 Mn1 Mn5 38.31(10) . . ?
O4 Mn1 Mn5 91.08(9) . . ?
O2 Mn1 Mn5 90.33(9) . . ?
Mn1 Mn1 Mn5 96.13(4) 3_756 . ?
Mn2 Mn1 Mn5 66.11(3) . . ?
Mn2 Mn1 Mn5 120.08(3) 3_756 . ?
Mn3 Mn1 Mn5 170.72(3) . . ?
O18 Mn2 O3 86.90(14) . . ?
O18 Mn2 O4 173.64(16) . . ?
O3 Mn2 O4 94.03(14) . . ?
O18 Mn2 O2 93.76(14) . 3_756 ?
O3 Mn2 O2 174.58(15) . 3_756 ?
O4 Mn2 O2 84.73(14) . 3_756 ?
O18 Mn2 O14 89.40(14) . . ?
O3 Mn2 O14 89.38(14) . . ?
O4 Mn2 O14 96.90(14) . . ?
O2 Mn2 O14 96.00(14) 3_756 . ?
O18 Mn2 O6 87.66(14) . . ?
O3 Mn2 O6 88.80(14) . . ?
O4 Mn2 O6 86.07(14) . . ?
O2 Mn2 O6 85.86(14) 3_756 . ?
O14 Mn2 O6 176.63(14) . . ?
O18 Mn2 Mn1 125.43(11) . . ?
O3 Mn2 Mn1 87.23(11) . . ?
O4 Mn2 Mn1 48.43(11) . . ?
O2 Mn2 Mn1 88.02(11) 3_756 . ?
O14 Mn2 Mn1 144.70(10) . . ?
O6 Mn2 Mn1 38.00(9) . . ?
O18 Mn2 Mn1 87.43(10) . 3_756 ?
O3 Mn2 Mn1 126.30(11) . 3_756 ?
O4 Mn2 Mn1 86.95(10) . 3_756 ?
O2 Mn2 Mn1 48.42(10) 3_756 3_756 ?
O14 Mn2 Mn1 143.88(10) . 3_756 ?
O6 Mn2 Mn1 37.62(9) . 3_756 ?
Mn1 Mn2 Mn1 54.76(3) . 3_756 ?
O18 Mn2 Mn6 136.42(11) . . ?
O3 Mn2 Mn6 134.71(10) . . ?
O4 Mn2 Mn6 44.67(11) . . ?
O2 Mn2 Mn6 46.25(10) 3_756 . ?
O14 Mn2 Mn6 80.44(10) . . ?
O6 Mn2 Mn6 102.84(9) . . ?
Mn1 Mn2 Mn6 77.27(3) . . ?
Mn1 Mn2 Mn6 77.36(3) 3_756 . ?
O1 Mn3 O10 156.49(14) . . ?
O1 Mn3 O16 94.10(14) . . ?
O10 Mn3 O16 94.25(15) . . ?
O1 Mn3 O8 110.72(15) . . ?
O10 Mn3 O8 87.54(15) . . ?
O16 Mn3 O8 107.47(15) . . ?
O1 Mn3 O18 82.78(13) . 3_756 ?
O10 Mn3 O18 82.73(13) . 3_756 ?
O16 Mn3 O18 162.69(13) . 3_756 ?
O8 Mn3 O18 89.47(14) . 3_756 ?
O1 Mn3 O6 73.22(12) . 3_756 ?
O10 Mn3 O6 85.10(13) . 3_756 ?
O16 Mn3 O6 88.37(13) . 3_756 ?
O8 Mn3 O6 163.00(14) . 3_756 ?
O18 Mn3 O6 74.41(12) 3_756 3_756 ?
O1 Mn3 Mn1 36.26(9) . . ?
O10 Mn3 Mn1 122.63(10) . . ?
O16 Mn3 Mn1 86.63(11) . . ?
O8 Mn3 Mn1 146.27(11) . . ?
O18 Mn3 Mn1 80.81(9) 3_756 . ?
O6 Mn3 Mn1 37.54(8) 3_756 . ?
O1 Mn3 Mn4 127.28(10) . . ?
O10 Mn3 Mn4 41.25(10) . . ?
O16 Mn3 Mn4 135.47(11) . . ?
O8 Mn3 Mn4 75.51(11) . . ?
O18 Mn3 Mn4 44.50(9) 3_756 . ?
O6 Mn3 Mn4 88.93(8) 3_756 . ?
Mn1 Mn3 Mn4 115.92(3) . . ?
O11 Mn4 O7 111.37(16) . . ?
O11 Mn4 O10 91.24(15) . . ?
O7 Mn4 O10 88.86(15) . . ?
O11 Mn4 O12 98.40(17) . . ?
O7 Mn4 O12 98.38(16) . . ?
O10 Mn4 O12 164.83(16) . . ?
O11 Mn4 O18 156.18(15) . 3_756 ?
O7 Mn4 O18 91.35(14) . 3_756 ?
O10 Mn4 O18 81.82(13) . 3_756 ?
O12 Mn4 O18 84.69(15) . 3_756 ?
O11 Mn4 O3 85.93(14) . 3_756 ?
O7 Mn4 O3 159.92(14) . 3_756 ?
O10 Mn4 O3 80.36(13) . 3_756 ?
O12 Mn4 O3 88.63(14) . 3_756 ?
O18 Mn4 O3 70.48(12) 3_756 3_756 ?
O11 Mn4 Mn3 130.82(12) . . ?
O7 Mn4 Mn3 77.83(11) . . ?
O10 Mn4 Mn3 39.67(10) . . ?
O12 Mn4 Mn3 128.95(12) . . ?
O18 Mn4 Mn3 45.12(9) 3_756 . ?
O3 Mn4 Mn3 83.12(9) 3_756 . ?
O10 Mn5 O5 151.72(15) 3_756 . ?
O10 Mn5 O20 95.01(15) 3_756 . ?
O5 Mn5 O20 91.17(15) . . ?
O10 Mn5 O19 90.31(15) 3_756 . ?
O5 Mn5 O19 112.57(15) . . ?
O20 Mn5 O19 112.88(17) . . ?
O10 Mn5 O3 82.47(13) 3_756 . ?
O5 Mn5 O3 81.64(13) . . ?
O20 Mn5 O3 158.16(15) . . ?
O19 Mn5 O3 88.87(14) . . ?
O10 Mn5 Mn1 118.47(11) 3_756 . ?
O5 Mn5 Mn1 35.04(9) . . ?
O20 Mn5 Mn1 83.42(12) . . ?
O19 Mn5 Mn1 146.34(11) . . ?
O3 Mn5 Mn1 78.87(9) . . ?
O13 Mn6 O17 86.55(15) . . ?
O13 Mn6 O4 90.18(14) . . ?
O17 Mn6 O4 173.54(15) . . ?
O13 Mn6 O16 138.88(14) . . ?
O17 Mn6 O16 103.71(15) . . ?
O4 Mn6 O16 82.38(13) . . ?
O13 Mn6 O2 88.07(13) . 3_756 ?
O17 Mn6 O2 104.33(14) . 3_756 ?
O4 Mn6 O2 69.96(12) . 3_756 ?
O16 Mn6 O2 125.86(13) . 3_756 ?
O13 Mn6 O15 85.37(14) . . ?
O17 Mn6 O15 88.42(15) . . ?
O4 Mn6 O15 96.88(13) . . ?
O16 Mn6 O15 55.84(13) . . ?
O2 Mn6 O15 165.29(14) 3_756 . ?
O13 Mn6 O20 133.51(15) . 3_756 ?
O17 Mn6 O20 55.25(15) . 3_756 ?
O4 Mn6 O20 124.73(14) . 3_756 ?
O16 Mn6 O20 80.99(14) . 3_756 ?
O2 Mn6 O20 78.49(13) 3_756 3_756 ?
O15 Mn6 O20 115.38(14) . 3_756 ?
O13 Mn6 Mn2 75.00(10) . . ?
O17 Mn6 Mn2 136.50(12) . . ?
O4 Mn6 Mn2 37.06(9) . . ?
O16 Mn6 Mn2 116.17(10) . . ?
O2 Mn6 Mn2 37.59(9) 3_756 . ?
O15 Mn6 Mn2 127.74(11) . . ?
O20 Mn6 Mn2 113.12(10) 3_756 . ?
C8 O1 Mn1 122.9(3) . . ?
C8 O1 Mn3 118.1(3) . . ?
Mn1 O1 Mn3 103.63(15) . . ?
C7 O2 Mn2 121.3(3) . 3_756 ?
C7 O2 Mn6 114.1(3) . 3_756 ?
Mn2 O2 Mn6 96.16(13) 3_756 3_756 ?
C7 O2 Mn1 113.9(3) . . ?
Mn2 O2 Mn1 93.07(14) 3_756 . ?
Mn6 O2 Mn1 115.81(15) 3_756 . ?
C1 O3 Mn2 117.9(3) . . ?
C1 O3 Mn5 111.6(3) . . ?
Mn2 O3 Mn5 108.69(15) . . ?
C1 O3 Mn4 124.9(3) . 3_756 ?
Mn2 O3 Mn4 99.93(14) . 3_756 ?
Mn5 O3 Mn4 89.81(12) . 3_756 ?
C2 O4 Mn2 121.9(3) . . ?
C2 O4 Mn6 111.3(3) . . ?
Mn2 O4 Mn6 98.27(14) . . ?
C2 O4 Mn1 113.1(3) . . ?
Mn2 O4 Mn1 93.21(13) . . ?
Mn6 O4 Mn1 117.68(15) . . ?
C3 O5 Mn1 122.8(3) . . ?
C3 O5 Mn5 115.9(3) . . ?
Mn1 O5 Mn5 106.65(15) . . ?
Mn1 O6 Mn1 96.30(15) 3_756 . ?
Mn1 O6 Mn2 97.15(14) 3_756 . ?
Mn1 O6 Mn2 96.44(14) . . ?
Mn1 O6 Mn3 90.88(13) 3_756 3_756 ?
Mn1 O6 Mn3 168.42(18) . 3_756 ?
Mn2 O6 Mn3 91.65(12) . 3_756 ?
C34 O7 Mn4 127.6(4) . . ?
C34 O8 Mn3 130.3(4) . . ?
Mn5 O10 Mn3 108.58(16) 3_756 . ?
Mn5 O10 Mn4 100.90(15) 3_756 . ?
Mn3 O10 Mn4 99.08(15) . . ?
C48 O11 Mn4 131.6(4) . . ?
Mn4 O12 H12A 109.5 . . ?
Mn4 O12 H12B 132(4) . . ?
H12A O12 H12B 108.4 . . ?
C62 O13 Mn6 132.1(4) . . ?
C62 O14 Mn2 126.3(4) . . ?
C20 O15 Mn6 90.1(3) . . ?
C20 O16 Mn3 138.7(4) . . ?
C20 O16 Mn6 94.3(3) . . ?
Mn3 O16 Mn6 125.54(17) . . ?
C13 O17 Mn6 97.5(4) . . ?
C12 O18 Mn2 119.8(3) . . ?
C12 O18 Mn4 122.9(3) . 3_756 ?
Mn2 O18 Mn4 101.85(14) . 3_756 ?
C12 O18 Mn3 111.1(3) . 3_756 ?
Mn2 O18 Mn3 106.18(15) . 3_756 ?
Mn4 O18 Mn3 90.37(13) 3_756 3_756 ?
C48 O19 Mn5 128.9(4) 3_756 . ?
C13 O20 Mn5 145.2(4) 3_756 . ?
C13 O20 Mn6 88.2(4) 3_756 3_756 ?
Mn5 O20 Mn6 126.13(19) . 3_756 ?
C10 O21 H21A 109.5 . . ?
C5 O22 H22A 109.5 . . ?
O3 C1 C4 113.9(4) . . ?
O3 C1 H1A 108.8 . . ?
C4 C1 H1A 108.8 . . ?
O3 C1 H1B 108.8 . . ?
C4 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O4 C2 C4 113.3(4) . . ?
O4 C2 H2A 108.9 . . ?
C4 C2 H2A 108.9 . . ?
O4 C2 H2B 108.9 . . ?
C4 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O5 C3 C4 115.7(4) . . ?
O5 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
O5 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C1 C4 C2 112.5(4) . . ?
C1 C4 C3 113.4(5) . . ?
C2 C4 C3 110.8(4) . . ?
C1 C4 C5 107.7(4) . . ?
C2 C4 C5 106.7(4) . . ?
C3 C4 C5 105.2(4) . . ?
O22 C5 C4 110.0(4) . . ?
O22 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
O22 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O2 C7 C9 114.1(4) . . ?
O2 C7 H7A 108.7 . . ?
C9 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C9 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 C9 114.9(4) . . ?
O1 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
O1 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C7 111.7(4) . . ?
C8 C9 C12 113.3(5) . 3_756 ?
C7 C9 C12 111.5(4) . 3_756 ?
C8 C9 C10 107.6(4) . . ?
C7 C9 C10 105.8(4) . . ?
C12 C9 C10 106.4(4) 3_756 . ?
O21 C10 C9 114.4(4) . . ?
O21 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
O21 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O18 C12 C9 114.2(4) . 3_756 ?
O18 C12 H12D 108.7 . . ?
C9 C12 H12D 108.7 3_756 . ?
O18 C12 H12C 108.7 . . ?
C9 C12 H12C 108.7 3_756 . ?
H12D C12 H12C 107.6 . . ?
O17 C13 O20 119.0(6) . 3_756 ?
O17 C13 C14 123.5(6) . . ?
O20 C13 C14 117.5(6) 3_756 . ?
C16 C14 C13 114.7(5) . . ?
C16 C14 C15 112.5(6) . . ?
C13 C14 C15 109.6(5) . . ?
C16 C14 H14A 106.5 . . ?
C13 C14 H14A 106.5 . . ?
C15 C14 H14A 106.5 . . ?
C80 C15 C19 118.9(8) . . ?
C80 C15 C14 118.1(7) . . ?
C19 C15 C14 123.1(7) . . ?
C17 C16 C18 118.2(7) . . ?
C17 C16 C14 123.9(7) . . ?
C18 C16 C14 117.8(7) . . ?
C84 C17 C16 123.2(9) . . ?
C84 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C16 C18 C86 118.4(8) . . ?
C16 C18 H18A 120.8 . . ?
C86 C18 H18A 120.8 . . ?
C15 C19 C83 119.9(9) . . ?
C15 C19 H19A 120.1 . . ?
C83 C19 H19A 120.1 . . ?
O15 C20 O16 119.8(5) . . ?
O15 C20 C21 123.8(5) . . ?
O16 C20 C21 116.3(5) . . ?
C22 C21 C20 114.4(5) . . ?
C22 C21 C28 111.7(4) . . ?
C20 C21 C28 109.4(4) . . ?
C22 C21 H21B 107.0 . . ?
C20 C21 H21B 107.0 . . ?
C28 C21 H21B 107.0 . . ?
C23 C22 C27 117.4(6) . . ?
C23 C22 C21 123.6(6) . . ?
C27 C22 C21 118.9(6) . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 122.6(9) . . ?
C25 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C24 C25 C26 118.4(8) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C25 C26 C27 120.9(8) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C22 120.2(8) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
C33 C28 C29 119.5(6) . . ?
C33 C28 C21 122.6(5) . . ?
C29 C28 C21 117.9(5) . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C28 120.3(6) . . ?
C32 C33 H33A 119.8 . . ?
C28 C33 H33A 119.8 . . ?
O7 C34 O8 125.8(5) . . ?
O7 C34 C35 119.8(6) . . ?
O8 C34 C35 114.3(5) . . ?
C36 C35 C42 113.7(5) . . ?
C36 C35 C34 113.4(5) . . ?
C42 C35 C34 113.1(5) . . ?
C36 C35 H35A 105.2 . . ?
C42 C35 H35A 105.2 . . ?
C34 C35 H35A 105.2 . . ?
C41 C36 C37 116.9(8) . . ?
C41 C36 C35 121.4(7) . . ?
C37 C36 C35 121.7(7) . . ?
C36 C37 C38 123.2(9) . . ?
C36 C37 H37A 118.4 . . ?
C38 C37 H37A 118.4 . . ?
C39 C38 C37 118.3(9) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C38 C39 C40 121.0(9) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C39 C40 C41 118.1(10) . . ?
C39 C40 H40A 121.0 . . ?
C41 C40 H40A 121.0 . . ?
C36 C41 C40 122.5(9) . . ?
C36 C41 H41A 118.8 . . ?
C40 C41 H41A 118.8 . . ?
C43 C42 C47 118.8(6) . . ?
C43 C42 C35 119.0(6) . . ?
C47 C42 C35 122.1(6) . . ?
C44 C43 C42 120.7(7) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C42 C47 C46 120.6(6) . . ?
C42 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
O11 C48 O19 126.3(6) . 3_756 ?
O11 C48 C49 114.9(6) . . ?
O19 C48 C49 118.7(6) 3_756 . ?
C50 C49 C56 114.6(5) . . ?
C50 C49 C48 110.6(5) . . ?
C56 C49 C48 112.1(5) . . ?
C50 C49 H49A 106.3 . . ?
C56 C49 H49A 106.3 . . ?
C48 C49 H49A 106.3 . . ?
C55 C50 C51 117.8(7) . . ?
C55 C50 C49 120.1(7) . . ?
C51 C50 C49 122.1(6) . . ?
C50 C51 C52 118.8(8) . . ?
C50 C51 H51A 120.6 . . ?
C52 C51 H51A 120.6 . . ?
C53 C52 C51 120.8(9) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C52 C53 C54 121.4(10) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C55 119.4(9) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C54 C55 C50 121.8(9) . . ?
C54 C55 H55A 119.1 . . ?
C50 C55 H55A 119.1 . . ?
C57 C56 C61 119.1(6) . . ?
C57 C56 C49 122.1(6) . . ?
C61 C56 C49 118.8(6) . . ?
C56 C57 C58 121.1(7) . . ?
C56 C57 H57A 119.4 . . ?
C58 C57 H57A 119.4 . . ?
C59 C58 C57 120.3(7) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C60 C59 C58 119.2(7) . . ?
C60 C59 H59A 120.4 . . ?
C58 C59 H59A 120.4 . . ?
C59 C60 C61 120.4(7) . . ?
C59 C60 H60A 119.8 . . ?
C61 C60 H60A 119.8 . . ?
C56 C61 C60 119.8(7) . . ?
C56 C61 H61A 120.1 . . ?
C60 C61 H61A 120.1 . . ?
O13 C62 O14 125.9(5) . . ?
O13 C62 C63 118.4(6) . . ?
O14 C62 C63 115.6(5) . . ?
C64 C63 C70 117.1(5) . . ?
C64 C63 C62 112.7(5) . . ?
C70 C63 C62 107.0(5) . . ?
C64 C63 H63A 106.4 . . ?
C70 C63 H63A 106.4 . . ?
C62 C63 H63A 106.4 . . ?
C69 C64 C65 117.0(6) . . ?
C69 C64 C63 122.6(6) . . ?
C65 C64 C63 120.1(6) . . ?
C66 C65 C64 122.3(7) . . ?
C66 C65 H65A 118.9 . . ?
C64 C65 H65A 118.9 . . ?
C65 C66 C67 118.4(7) . . ?
C65 C66 H66A 120.8 . . ?
C67 C66 H66A 120.8 . . ?
C68 C67 C66 122.0(7) . . ?
C68 C67 H67A 119.0 . . ?
C66 C67 H67A 119.0 . . ?
C67 C68 C69 118.5(8) . . ?
C67 C68 H68A 120.7 . . ?
C69 C68 H68A 120.7 . . ?
C68 C69 C64 121.8(7) . . ?
C68 C69 H69A 119.1 . . ?
C64 C69 H69A 119.1 . . ?
C74 C70 C71 118.2(7) . . ?
C74 C70 C63 122.9(6) . . ?
C71 C70 C63 118.7(7) . . ?
C70 C71 C75 119.8(8) . . ?
C70 C71 H71A 120.1 . . ?
C75 C71 H71A 120.1 . . ?
C73 C72 C75 120.3(8) . . ?
C73 C72 H72A 119.9 . . ?
C75 C72 H72A 119.9 . . ?
C72 C73 C74 120.7(9) . . ?
C72 C73 H73A 119.7 . . ?
C74 C73 H73A 119.7 . . ?
C70 C74 C73 121.4(8) . . ?
C70 C74 H74A 119.3 . . ?
C73 C74 H74A 119.3 . . ?
C72 C75 C71 119.5(8) . . ?
C72 C75 H75A 120.2 . . ?
C71 C75 H75A 120.2 . . ?
C15 C80 C81 119.2(9) . . ?
C15 C80 H80A 120.4 . . ?
C81 C80 H80A 120.4 . . ?
C82 C81 C80 122.7(10) . . ?
C82 C81 H81A 118.7 . . ?
C80 C81 H81A 118.7 . . ?
C81 C82 C83 118.2(10) . . ?
C81 C82 H82A 120.9 . . ?
C83 C82 H82A 120.9 . . ?
C82 C83 C19 121.2(10) . . ?
C82 C83 H83A 119.4 . . ?
C19 C83 H83A 119.4 . . ?
C85 C84 C17 118.5(10) . . ?
C85 C84 H84A 120.8 . . ?
C17 C84 H84A 120.8 . . ?
C84 C85 C86 123.3(9) . . ?
C84 C85 H85A 118.4 . . ?
C86 C85 H85A 118.4 . . ?
C85 C86 C18 118.5(9) . . ?
C85 C86 H86A 120.8 . . ?
C18 C86 H86A 120.8 . . ?
N1 C87 C88 178.8(9) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N2 C89 C90 179.0(9) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N3 C91 C92 176.9(10) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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 1.912(3) . ?
Mn1 O6 1.915(3) 3_756 ?
Mn1 O6 1.920(3) . ?
Mn1 O5 1.921(3) . ?
Mn1 O4 2.322(4) . ?
Mn1 O2 2.332(4) . ?
Mn1 Mn1 2.8566(15) 3_756 ?
Mn1 Mn2 3.0991(12) . ?
Mn1 Mn2 3.1124(11) 3_756 ?
Mn1 Mn3 3.1422(12) . ?
Mn1 Mn5 3.2060(12) . ?
Mn2 O18 1.913(3) . ?
Mn2 O3 1.924(3) . ?
Mn2 O4 1.926(3) . ?
Mn2 O2 1.941(3) 3_756 ?
Mn2 O14 2.152(4) . ?
Mn2 O6 2.227(4) . ?
Mn2 Mn1 3.1124(11) 3_756 ?
Mn2 Mn6 3.1632(12) . ?
Mn3 O1 2.083(4) . ?
Mn3 O10 2.087(4) . ?
Mn3 O16 2.118(4) . ?
Mn3 O8 2.132(4) . ?
Mn3 O18 2.288(4) 3_756 ?
Mn3 O6 2.462(3) 3_756 ?
Mn3 Mn4 3.2293(12) . ?
Mn4 O11 2.097(4) . ?
Mn4 O7 2.131(4) . ?
Mn4 O10 2.156(4) . ?
Mn4 O12 2.181(4) . ?
Mn4 O18 2.264(3) 3_756 ?
Mn4 O3 2.309(3) 3_756 ?
Mn5 O10 2.064(4) 3_756 ?
Mn5 O5 2.074(3) . ?
Mn5 O20 2.109(4) . ?
Mn5 O19 2.126(4) . ?
Mn5 O3 2.302(4) . ?
Mn6 O13 2.190(4) . ?
Mn6 O17 2.245(4) . ?
Mn6 O4 2.247(4) . ?
Mn6 O16 2.277(4) . ?
Mn6 O2 2.298(3) 3_756 ?
Mn6 O15 2.393(4) . ?
Mn6 O20 2.422(4) 3_756 ?
O1 C8 1.439(6) . ?
O2 C7 1.439(6) . ?
O2 Mn2 1.941(3) 3_756 ?
O2 Mn6 2.298(3) 3_756 ?
O3 C1 1.443(6) . ?
O3 Mn4 2.309(3) 3_756 ?
O4 C2 1.451(6) . ?
O5 C3 1.425(6) . ?
O6 Mn1 1.915(3) 3_756 ?
O6 Mn3 2.462(3) 3_756 ?
O7 C34 1.249(7) . ?
O8 C34 1.275(7) . ?
O10 Mn5 2.064(4) 3_756 ?
O11 C48 1.248(7) . ?
O12 H12A 0.8400 . ?
O12 H12B 0.94(7) . ?
O13 C62 1.256(7) . ?
O14 C62 1.258(7) . ?
O15 C20 1.242(7) . ?
O16 C20 1.288(6) . ?
O17 C13 1.240(7) . ?
O18 C12 1.452(6) . ?
O18 Mn4 2.264(3) 3_756 ?
O18 Mn3 2.288(4) 3_756 ?
O19 C48 1.281(7) 3_756 ?
O20 C13 1.278(7) 3_756 ?
O20 Mn6 2.422(4) 3_756 ?
O21 C10 1.419(6) . ?
O21 H21A 0.8400 . ?
O22 C5 1.420(6) . ?
O22 H22A 0.8400 . ?
C1 C4 1.520(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.536(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.562(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C9 1.536(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.539(7) 3_756 ?
C9 C10 1.550(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C9 1.539(7) 3_756 ?
C12 H12D 0.9900 . ?
C12 H12C 0.9900 . ?
C13 O20 1.278(7) 3_756 ?
C13 C14 1.525(8) . ?
C14 C16 1.519(8) . ?
C14 C15 1.529(9) . ?
C14 H14A 1.0000 . ?
C15 C80 1.364(10) . ?
C15 C19 1.382(10) . ?
C16 C17 1.381(10) . ?
C16 C18 1.395(10) . ?
C17 C84 1.356(10) . ?
C17 H17A 0.9500 . ?
C18 C86 1.427(11) . ?
C18 H18A 0.9500 . ?
C19 C83 1.384(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.530(7) . ?
C21 C22 1.520(8) . ?
C21 C28 1.532(8) . ?
C21 H21B 1.0000 . ?
C22 C23 1.390(9) . ?
C22 C27 1.408(9) . ?
C23 C24 1.381(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.360(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.369(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.404(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.401(8) . ?
C28 C29 1.403(8) . ?
C29 C30 1.399(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.367(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.408(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.521(8) . ?
C35 C36 1.501(9) . ?
C35 C42 1.521(8) . ?
C35 H35A 1.0000 . ?
C36 C41 1.366(10) . ?
C36 C37 1.369(9) . ?
C37 C38 1.372(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.368(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(11) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.387(8) . ?
C42 C47 1.389(9) . ?
C43 C44 1.370(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.391(8) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 O19 1.281(7) 3_756 ?
C48 C49 1.541(8) . ?
C49 C50 1.501(9) . ?
C49 C56 1.520(9) . ?
C49 H49A 1.0000 . ?
C50 C55 1.401(9) . ?
C50 C51 1.406(9) . ?
C51 C52 1.407(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.351(13) . ?
C52 H52A 0.9500 . ?
C53 C54 1.360(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(11) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C57 1.369(9) . ?
C56 C61 1.374(8) . ?
C57 C58 1.389(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.385(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.357(10) . ?
C59 H59A 0.9500 . ?
C60 C61 1.424(10) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?
C62 C63 1.534(8) . ?
C63 C64 1.511(8) . ?
C63 C70 1.511(9) . ?
C63 H63A 1.0000 . ?
C64 C69 1.389(8) . ?
C64 C65 1.398(8) . ?
C65 C66 1.365(9) . ?
C65 H65A 0.9500 . ?
C66 C67 1.380(11) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.384(9) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 C74 1.357(10) . ?
C70 C71 1.398(9) . ?
C71 C75 1.410(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.334(11) . ?
C72 C75 1.376(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.395(10) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C80 C81 1.390(11) . ?
C80 H80A 0.9500 . ?
C81 C82 1.336(14) . ?
C81 H81A 0.9500 . ?
C82 C83 1.360(14) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 C85 1.326(12) . ?
C84 H84A 0.9500 . ?
C85 C86 1.373(13) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
N1 C87 1.109(8) . ?
C87 C88 1.457(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N2 C89 1.132(9) . ?
C89 C90 1.453(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N3 C91 1.145(11) . ?
C91 C92 1.483(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
