#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:31:00 +0100 (jue 24 de mar de 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001001.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_7001001
loop_
_publ_author_name
'Milios, Constantinos J.'
'Inglis, Ross'
'Jones, Leigh F.'
'Prescimone, Alessandro'
'Parsons, Simon'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_title
;
 Constructing clusters with enhanced magnetic properties by assembling
 and distorting Mn3 building blocks
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2812
_journal_page_last               2822
_journal_paper_doi               10.1039/b820362h
_journal_year                    2009
_chemical_compound_source        'C. Milios CM1F00 '
_chemical_formula_moiety
;
[Mn6O2(sal)3(PhCOO)2(EtOH)6].[Mn6O2(sal)6(PhCOO)2(EtOH)4].2.5Et2O.0.5H2O
;
_chemical_formula_sum            'C190 H190 Mn12 N12 O49'
_chemical_formula_weight         4084.82
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-06-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.107(4)
_cell_angle_beta                 103.985(4)
_cell_angle_gamma                107.618(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5130(8)
_cell_length_b                   18.1535(11)
_cell_length_c                   23.1916(14)
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2
_cell_volume                     4856.1(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       Omega
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46428
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2106
_exptl_crystal_recrystallization_method
;
Layering of EtOH soln with Et2O
;
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         17142
_refine_ls_number_restraints     697
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0673
_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)+(0.1238P)²+6.6804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                9639
_reflns_number_total             17142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820362h.txt
_cod_data_source_block           eb6054
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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      P-1
_cod_database_code               7001001
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 0.13320(8) 0.50166(5) 0.03489(4) 0.0323(2) Uani 1 1 d . . .
Mn2 Mn 0.14049(9) 0.52143(5) 0.17458(4) 0.0354(3) Uani 1 1 d . . .
Mn3 Mn 0.12955(8) 0.66430(5) 0.09065(4) 0.0342(2) Uani 1 1 d . . .
O1 O 0.1300(4) 0.5623(2) 0.09902(18) 0.0347(10) Uani 1 1 d . . .
O11 O 0.1323(4) 0.4406(2) -0.03014(17) 0.0381(10) Uani 1 1 d D . .
C11 C 0.1645(5) 0.3780(3) -0.0326(2) 0.0367(15) Uani 1 1 d D . .
C21 C 0.1668(6) 0.3516(3) -0.0902(2) 0.0429(16) Uani 1 1 d D . .
H21 H 0.1482 0.3799 -0.1235 0.051 Uiso 1 1 calc R . .
C31 C 0.1952(6) 0.2871(3) -0.0976(3) 0.0458(17) Uani 1 1 d D . .
H31 H 0.1969 0.2712 -0.1363 0.055 Uiso 1 1 calc R . .
C41 C 0.2223(6) 0.2425(3) -0.0502(2) 0.0420(16) Uani 1 1 d D . .
C51 C 0.2513(6) 0.1747(3) -0.0587(3) 0.0509(19) Uani 1 1 d D . .
H51 H 0.2544 0.1597 -0.0974 0.061 Uiso 1 1 calc R . .
C61 C 0.2749(7) 0.1304(4) -0.0135(3) 0.059(2) Uani 1 1 d D . .
H61 H 0.2937 0.0848 -0.0204 0.070 Uiso 1 1 calc R . .
C71 C 0.2712(7) 0.1526(4) 0.0436(3) 0.060(2) Uani 1 1 d D . .
H71 H 0.2876 0.1219 0.0755 0.072 Uiso 1 1 calc R . .
C81 C 0.2442(7) 0.2182(4) 0.0538(3) 0.0522(19) Uani 1 1 d D . .
H81 H 0.2424 0.2322 0.0930 0.063 Uiso 1 1 calc R . .
C91 C 0.2188(6) 0.2655(3) 0.0078(2) 0.0378(15) Uani 1 1 d D . .
C101 C 0.1903(5) 0.3357(3) 0.0158(2) 0.0363(15) Uani 1 1 d D . .
C111 C 0.1816(5) 0.3581(3) 0.0739(2) 0.0328(14) Uani 1 1 d D . .
H111 H 0.1917 0.3241 0.1044 0.039 Uiso 1 1 calc R . .
N121 N 0.1613(4) 0.4203(3) 0.08774(19) 0.0328(12) Uani 1 1 d D . .
O131 O 0.1437(4) 0.4243(2) 0.14420(18) 0.0433(11) Uani 1 1 d D . .
O12 O 0.1350(4) 0.4825(2) 0.24855(18) 0.0441(12) Uani 1 1 d D . .
C12 C 0.1704(6) 0.5198(3) 0.3018(2) 0.0393(16) Uani 1 1 d D . .
C22 C 0.1886(7) 0.4743(4) 0.3514(2) 0.055(2) Uani 1 1 d D . .
H22 H 0.1751 0.4202 0.3448 0.066 Uiso 1 1 calc R . .
C32 C 0.2249(8) 0.5082(4) 0.4078(3) 0.063(2) Uani 1 1 d D . .
H32 H 0.2367 0.4771 0.4402 0.075 Uiso 1 1 calc R . .
C42 C 0.2456(7) 0.5878(3) 0.4200(2) 0.056(2) Uani 1 1 d D . .
C52 C 0.2807(8) 0.6213(4) 0.4794(3) 0.068(2) Uani 1 1 d D . .
H52 H 0.2893 0.5891 0.5113 0.082 Uiso 1 1 calc R . .
C62 C 0.3023(8) 0.6981(4) 0.4917(3) 0.069(2) Uani 1 1 d D . .
H62 H 0.3291 0.7201 0.5318 0.083 Uiso 1 1 calc R . .
C72 C 0.2845(7) 0.7446(4) 0.4445(3) 0.057(2) Uani 1 1 d D . .
H72 H 0.2969 0.7982 0.4528 0.069 Uiso 1 1 calc R . .
C82 C 0.2495(6) 0.7141(3) 0.3866(3) 0.0477(18) Uani 1 1 d D . .
H82 H 0.2407 0.7472 0.3554 0.057 Uiso 1 1 calc R . .
C92 C 0.2261(6) 0.6343(3) 0.3723(2) 0.0418(16) Uani 1 1 d D . .
C102 C 0.1882(6) 0.5988(3) 0.3120(2) 0.0384(15) Uani 1 1 d D . .
C112 C 0.1639(6) 0.6458(3) 0.2633(2) 0.0382(15) Uani 1 1 d D . .
H112 H 0.1639 0.6967 0.2727 0.046 Uiso 1 1 calc R . .
N122 N 0.1423(5) 0.6226(3) 0.2078(2) 0.0372(13) Uani 1 1 d D . .
O132 O 0.1127(4) 0.6743(3) 0.16844(18) 0.0459(12) Uani 1 1 d D . .
O13 O 0.0934(4) 0.7560(2) 0.07802(18) 0.0424(11) Uani 1 1 d D . .
C13 C 0.0914(5) 0.7978(3) 0.0314(2) 0.0380(15) Uani 1 1 d D . .
C23 C 0.0869(6) 0.8745(3) 0.0407(3) 0.0443(17) Uani 1 1 d D . .
H23 H 0.0847 0.8921 0.0789 0.053 Uiso 1 1 calc R . .
C33 C 0.0857(6) 0.9227(3) -0.0038(2) 0.0458(18) Uani 1 1 d D . .
H33 H 0.0864 0.9742 0.0043 0.055 Uiso 1 1 calc R . .
C43 C 0.0834(5) 0.8981(3) -0.0619(2) 0.0384(16) Uani 1 1 d D . .
C53 C 0.0794(6) 0.9486(3) -0.1082(3) 0.0489(19) Uani 1 1 d D . .
H53 H 0.0803 1.0000 -0.0998 0.059 Uiso 1 1 calc R . .
C63 C 0.0742(6) 0.9246(4) -0.1646(3) 0.055(2) Uani 1 1 d D . .
H63 H 0.0681 0.9583 -0.1957 0.066 Uiso 1 1 calc R . .
C73 C 0.0778(7) 0.8502(4) -0.1767(3) 0.056(2) Uani 1 1 d D . .
H73 H 0.0778 0.8341 -0.2157 0.067 Uiso 1 1 calc R . .
C83 C 0.0815(7) 0.8001(4) -0.1326(3) 0.0515(19) Uani 1 1 d D . .
H83 H 0.0816 0.7492 -0.1421 0.062 Uiso 1 1 calc R . .
C93 C 0.0850(5) 0.8219(3) -0.0735(2) 0.0378(15) Uani 1 1 d D . .
C103 C 0.0897(5) 0.7717(3) -0.0256(2) 0.0337(14) Uani 1 1 d D . .
C113 C 0.0834(5) 0.6923(3) -0.0373(3) 0.0348(15) Uani 1 1 d D . .
H113 H 0.0686 0.6740 -0.0778 0.042 Uiso 1 1 calc R . .
N123 N 0.0961(4) 0.6438(2) 0.0026(2) 0.0304(11) Uani 1 1 d D . .
O133 O 0.0706(3) 0.5679(2) -0.02041(17) 0.0327(10) Uani 1 1 d D . .
O17 O 0.3068(4) 0.7128(3) 0.0970(2) 0.0533(13) Uani 1 1 d D . .
C17 C 0.4002(5) 0.7463(4) 0.1372(3) 0.0476(18) Uani 1 1 d D . .
O27 O 0.4378(5) 0.7152(3) 0.1840(3) 0.0735(17) Uani 1 1 d D . .
C27 C 0.4691(5) 0.8266(4) 0.1293(3) 0.0442(17) Uani 1 1 d D . .
C37 C 0.4249(6) 0.8681(4) 0.0846(3) 0.0545(19) Uani 1 1 d D . .
H37 H 0.3492 0.8455 0.0595 0.065 Uiso 1 1 calc R . .
C47 C 0.4900(7) 0.9418(4) 0.0764(4) 0.072(3) Uani 1 1 d D . .
H47 H 0.4592 0.9699 0.0457 0.086 Uiso 1 1 calc R . .
C57 C 0.6002(7) 0.9742(4) 0.1129(4) 0.067(3) Uani 1 1 d D . .
H57 H 0.6460 1.0244 0.1067 0.081 Uiso 1 1 calc R . .
C67 C 0.6443(6) 0.9344(4) 0.1584(4) 0.063(2) Uani 1 1 d D . .
H67 H 0.7197 0.9575 0.1838 0.076 Uiso 1 1 calc R . .
C77 C 0.5792(5) 0.8613(4) 0.1670(3) 0.0478(18) Uani 1 1 d D . .
H77 H 0.6092 0.8343 0.1987 0.057 Uiso 1 1 calc R . .
O19 O 0.3129(4) 0.5746(3) 0.0435(2) 0.0547(13) Uani 1 1 d D . .
H19 H 0.3209 0.6243 0.0644 0.066 Uiso 1 1 d R A .
C29 C 0.3661(12) 0.5913(10) -0.0038(5) 0.101(5) Uiso 0.70 1 d PD A 1
H29A H 0.3252 0.6212 -0.0315 0.121 Uiso 0.70 1 calc PR A 1
H29B H 0.3556 0.5418 -0.0258 0.121 Uiso 0.70 1 calc PR A 1
C39 C 0.4879(12) 0.6343(12) 0.0129(9) 0.138(8) Uiso 0.70 1 d PD A 1
H39A H 0.5160 0.6455 -0.0231 0.207 Uiso 0.70 1 calc PR A 1
H39B H 0.5306 0.6035 0.0376 0.207 Uiso 0.70 1 calc PR A 1
H39C H 0.5000 0.6830 0.0355 0.207 Uiso 0.70 1 calc PR A 1
C49 C 0.3988(19) 0.5494(16) 0.0277(17) 0.097(11) Uiso 0.30 1 d PD A 2
H49A H 0.3760 0.5362 -0.0159 0.117 Uiso 0.30 1 calc PR A 2
H49B H 0.4021 0.5015 0.0474 0.117 Uiso 0.30 1 calc PR A 2
C59 C 0.5127(17) 0.606(3) 0.044(2) 0.137(17) Uiso 0.30 1 d PD A 2
H59A H 0.5638 0.5892 0.0241 0.206 Uiso 0.30 1 calc PR A 2
H59B H 0.5440 0.6097 0.0870 0.206 Uiso 0.30 1 calc PR A 2
H59C H 0.5078 0.6562 0.0309 0.206 Uiso 0.30 1 calc PR A 2
O110 O 0.3320(4) 0.5695(3) 0.1963(2) 0.0557(13) Uani 1 1 d D . .
H110 H 0.3510 0.6204 0.2184 0.067 Uiso 1 1 d R . .
C210 C 0.4129(8) 0.5345(6) 0.2278(5) 0.100(4) Uani 1 1 d D . .
H21A H 0.3734 0.4918 0.2492 0.120 Uiso 1 1 calc R . .
H21B H 0.4742 0.5733 0.2577 0.120 Uiso 1 1 calc R . .
C310 C 0.4654(11) 0.5042(9) 0.1879(7) 0.187(9) Uani 1 1 d D . .
H31A H 0.5210 0.4804 0.2109 0.281 Uiso 1 1 calc R . .
H31B H 0.5057 0.5466 0.1671 0.281 Uiso 1 1 calc R . .
H31C H 0.4049 0.4652 0.1586 0.281 Uiso 1 1 calc R . .
O111 O -0.0594(4) 0.4892(3) 0.1461(2) 0.0571(14) Uani 1 1 d D C .
H11E H -0.0800 0.4854 0.1020 0.069 Uiso 1 1 d R . .
C211 C -0.1398(9) 0.4246(6) 0.1614(5) 0.110(4) Uani 1 1 d D . .
H21C H -0.1026 0.4083 0.1997 0.132 Uiso 0.60 1 calc PR B 1
H21D H -0.1604 0.3812 0.1306 0.132 Uiso 0.60 1 calc PR B 1
H21E H -0.1094 0.3800 0.1630 0.132 Uiso 0.40 1 calc PR B 2
H21F H -0.2129 0.4110 0.1294 0.132 Uiso 0.40 1 calc PR B 2
C311 C -0.2448(13) 0.4383(11) 0.1668(10) 0.121(7) Uiso 0.60 1 d PD C 1
H31D H -0.2966 0.3909 0.1773 0.181 Uiso 0.60 1 calc PR C 1
H31E H -0.2835 0.4532 0.1287 0.181 Uiso 0.60 1 calc PR C 1
H31F H -0.2257 0.4801 0.1979 0.181 Uiso 0.60 1 calc PR C 1
C411 C -0.165(3) 0.4359(18) 0.2173(11) 0.177(17) Uiso 0.40 1 d PD C 2
H41D H -0.2206 0.3881 0.2251 0.266 Uiso 0.40 1 calc PR C 2
H41E H -0.1991 0.4783 0.2156 0.266 Uiso 0.40 1 calc PR C 2
H41F H -0.0938 0.4490 0.2493 0.266 Uiso 0.40 1 calc PR C 2
Mn4 Mn 0.21489(9) 0.89563(7) 0.59101(5) 0.0456(3) Uani 1 1 d . . .
Mn5 Mn -0.03241(8) 0.90735(6) 0.51522(4) 0.0393(3) Uani 1 1 d . . .
Mn6 Mn 0.06408(8) 0.97774(6) 0.64961(4) 0.0397(3) Uani 1 1 d . . .
O2 O 0.0917(4) 0.9368(3) 0.58278(18) 0.0394(11) Uani 1 1 d . . .
O14 O 0.3466(4) 0.8648(3) 0.6004(2) 0.0578(14) Uani 1 1 d D . .
C14 C 0.4418(5) 0.8798(4) 0.6443(3) 0.0457(17) Uani 1 1 d D . .
C24 C 0.5304(5) 0.8510(5) 0.6343(3) 0.059(2) Uani 1 1 d D . .
H24 H 0.5169 0.8205 0.5984 0.071 Uiso 1 1 calc R . .
C34 C 0.6335(6) 0.8665(5) 0.6754(3) 0.062(2) Uani 1 1 d D . .
H34 H 0.6924 0.8486 0.6668 0.075 Uiso 1 1 calc R . .
C44 C 0.6558(5) 0.9081(4) 0.7302(3) 0.0458(17) Uani 1 1 d D . .
C54 C 0.7614(5) 0.9211(4) 0.7739(3) 0.056(2) Uani 1 1 d D . .
H54 H 0.8194 0.9019 0.7656 0.067 Uiso 1 1 calc R . .
C64 C 0.7820(5) 0.9601(4) 0.8271(3) 0.054(2) Uani 1 1 d D . .
H64 H 0.8537 0.9683 0.8559 0.064 Uiso 1 1 calc R . .
C74 C 0.6969(5) 0.9884(4) 0.8393(3) 0.0524(19) Uani 1 1 d D . .
H74 H 0.7110 1.0157 0.8767 0.063 Uiso 1 1 calc R . .
C84 C 0.5935(5) 0.9775(4) 0.7980(2) 0.0455(17) Uani 1 1 d D . .
H84 H 0.5376 0.9981 0.8070 0.055 Uiso 1 1 calc R . .
C94 C 0.5686(4) 0.9361(4) 0.7425(2) 0.0379(15) Uani 1 1 d D . .
C104 C 0.4608(5) 0.9219(4) 0.6978(2) 0.0416(16) Uani 1 1 d D . .
C114 C 0.3724(5) 0.9493(4) 0.7108(3) 0.0464(18) Uani 1 1 d D . .
H114 H 0.3880 0.9747 0.7491 0.056 Uiso 1 1 calc R . .
N124 N 0.2742(4) 0.9422(4) 0.6745(2) 0.0502(16) Uani 1 1 d D . .
O134 O 0.2029(4) 0.9698(4) 0.6992(2) 0.0750(19) Uani 1 1 d D . .
O15 O -0.1497(4) 0.8861(3) 0.44529(19) 0.0476(12) Uani 1 1 d D . .
C15 C -0.1772(5) 0.8341(4) 0.3999(2) 0.0422(16) Uani 1 1 d D . .
C25 C -0.2871(5) 0.8223(4) 0.3591(3) 0.0473(18) Uani 1 1 d D . .
H25 H -0.3361 0.8506 0.3660 0.057 Uiso 1 1 calc R . .
C35 C -0.3223(5) 0.7716(4) 0.3107(3) 0.0523(19) Uani 1 1 d D . .
H35 H -0.3968 0.7637 0.2845 0.063 Uiso 1 1 calc R . .
C45 C -0.2517(5) 0.7300(4) 0.2980(2) 0.0441(17) Uani 1 1 d D . .
C55 C -0.2895(6) 0.6774(4) 0.2470(3) 0.057(2) Uani 1 1 d D . .
H55 H -0.3632 0.6710 0.2205 0.069 Uiso 1 1 calc R . .
C65 C -0.2229(6) 0.6357(4) 0.2352(3) 0.056(2) Uani 1 1 d D . .
H65 H -0.2502 0.5999 0.2009 0.068 Uiso 1 1 calc R . .
C75 C -0.1137(6) 0.6455(5) 0.2736(3) 0.064(2) Uani 1 1 d D . .
H75 H -0.0669 0.6164 0.2652 0.077 Uiso 1 1 calc R . .
C85 C -0.0737(6) 0.6965(4) 0.3233(3) 0.055(2) Uani 1 1 d D . .
H85 H 0.0010 0.7028 0.3487 0.067 Uiso 1 1 calc R . .
C95 C -0.1414(5) 0.7400(4) 0.3375(2) 0.0430(17) Uani 1 1 d D . .
C105 C -0.1049(5) 0.7932(4) 0.3900(2) 0.0417(16) Uani 1 1 d D . .
C115 C 0.0066(5) 0.8045(4) 0.4306(2) 0.0398(16) Uani 1 1 d D . .
H115 H 0.0565 0.7804 0.4188 0.048 Uiso 1 1 calc R . .
N125 N 0.0451(4) 0.8446(3) 0.4816(2) 0.0417(14) Uani 1 1 d D . .
O135 O 0.1576(4) 0.8502(3) 0.5105(2) 0.0502(13) Uani 1 1 d D . .
O16 O 0.0631(4) 1.0453(3) 0.70976(18) 0.0443(12) Uani 1 1 d D . .
C16 C -0.0175(4) 1.0751(4) 0.7164(2) 0.0365(15) Uani 1 1 d D . .
C26 C 0.0044(5) 1.1179(4) 0.7720(2) 0.0389(16) Uani 1 1 d D . .
H26 H 0.0760 1.1257 0.8009 0.047 Uiso 1 1 calc R . .
C36 C -0.0758(5) 1.1477(4) 0.7841(2) 0.0397(16) Uani 1 1 d D . .
H36 H -0.0580 1.1779 0.8207 0.048 Uiso 1 1 calc R . .
C46 C -0.1848(4) 1.1346(3) 0.7438(2) 0.0351(15) Uani 1 1 d D . .
C56 C -0.2720(5) 1.1598(4) 0.7586(3) 0.0418(16) Uani 1 1 d D . .
H56 H -0.2557 1.1874 0.7961 0.050 Uiso 1 1 calc R . .
C66 C -0.3784(5) 1.1454(4) 0.7204(3) 0.0459(17) Uani 1 1 d D . .
H66 H -0.4357 1.1630 0.7312 0.055 Uiso 1 1 calc R . .
C76 C -0.4029(5) 1.1048(4) 0.6656(3) 0.0415(16) Uani 1 1 d D . .
H76 H -0.4775 1.0942 0.6389 0.050 Uiso 1 1 calc R . .
C86 C -0.3208(5) 1.0799(4) 0.6496(2) 0.0380(15) Uani 1 1 d D . .
H86 H -0.3395 1.0522 0.6119 0.046 Uiso 1 1 calc R . .
C96 C -0.2091(4) 1.0943(3) 0.6875(2) 0.0321(14) Uani 1 1 d D . .
C106 C -0.1206(4) 1.0671(3) 0.6730(2) 0.0334(14) Uani 1 1 d D . .
C116 C -0.1345(5) 1.0384(3) 0.6128(2) 0.0303(14) Uani 1 1 d D . .
H116 H -0.1988 1.0428 0.5829 0.036 Uiso 1 1 calc R . .
N126 N -0.0650(4) 1.0071(3) 0.59669(19) 0.0340(12) Uani 1 1 d D . .
O136 O -0.0869(4) 0.9913(3) 0.53559(16) 0.0369(10) Uani 1 1 d D . .
O18 O -0.0535(3) 0.8686(2) 0.6682(2) 0.0389(11) Uani 1 1 d D . .
C18 C -0.1241(6) 0.8221(4) 0.6216(3) 0.067(2) Uani 1 1 d D . .
O28 O -0.1344(4) 0.8249(3) 0.5633(2) 0.0585(14) Uani 1 1 d D . .
C28 C -0.2107(6) 0.7524(4) 0.6372(3) 0.060(2) Uani 1 1 d D . .
C38 C -0.1943(7) 0.7312(5) 0.6959(3) 0.073(3) Uani 1 1 d D . .
H38 H -0.1249 0.7583 0.7247 0.088 Uiso 1 1 calc R . .
C48 C -0.2760(8) 0.6721(6) 0.7129(4) 0.092(3) Uani 1 1 d D . .
H48 H -0.2656 0.6601 0.7533 0.111 Uiso 1 1 calc R . .
C58 C -0.3745(9) 0.6304(6) 0.6696(4) 0.102(4) Uani 1 1 d D . .
H58 H -0.4304 0.5881 0.6805 0.122 Uiso 1 1 calc R . .
C68 C -0.3926(8) 0.6494(5) 0.6108(4) 0.090(3) Uani 1 1 d D . .
H68 H -0.4613 0.6212 0.5821 0.109 Uiso 1 1 calc R . .
C78 C -0.3099(7) 0.7095(5) 0.5944(4) 0.078(3) Uani 1 1 d D . .
H78 H -0.3207 0.7216 0.5540 0.093 Uiso 1 1 calc R . .
O112 O 0.1167(6) 0.7864(4) 0.6230(3) 0.090(2) Uani 1 1 d D . .
H12E H 0.0595 0.7995 0.6406 0.108 Uiso 1 1 d R . .
C212 C 0.1673(18) 0.7431(13) 0.6646(9) 0.259(12) Uiso 1 1 d D . .
H21G H 0.2351 0.7789 0.6934 0.311 Uiso 1 1 calc R . .
H21H H 0.1957 0.7084 0.6436 0.311 Uiso 1 1 calc R . .
C312 C 0.089(3) 0.6971(19) 0.6968(14) 0.50(3) Uiso 1 1 d D . .
H31G H 0.1310 0.6724 0.7278 0.744 Uiso 1 1 calc R . .
H31H H 0.0263 0.6572 0.6692 0.744 Uiso 1 1 calc R . .
H31I H 0.0558 0.7306 0.7153 0.744 Uiso 1 1 calc R . .
O114 O 0.3068(4) 1.0156(3) 0.5632(2) 0.0566(14) Uani 1 1 d D . .
H14E H 0.2454 1.0371 0.5422 0.068 Uiso 1 1 d R . .
C214 C 0.3837(7) 1.0230(6) 0.5266(4) 0.096(4) Uani 1 1 d D . .
H21I H 0.3479 0.9832 0.4924 0.115 Uiso 1 1 calc R . .
H21J H 0.4557 1.0140 0.5496 0.115 Uiso 1 1 calc R . .
C314 C 0.4116(10) 1.0992(7) 0.5048(5) 0.129(5) Uani 1 1 d D . .
H31J H 0.4647 1.1029 0.4793 0.193 Uiso 1 1 calc R . .
H31K H 0.4487 1.1385 0.5387 0.193 Uiso 1 1 calc R . .
H31L H 0.3404 1.1079 0.4818 0.193 Uiso 1 1 calc R . .
C1S C 0.505(2) 0.7055(14) -0.2105(11) 0.131(9) Uiso 0.50 1 d PD D 1
H1S1 H 0.5395 0.7257 -0.2432 0.196 Uiso 0.50 1 calc PR D 1
H1S2 H 0.4360 0.6606 -0.2259 0.196 Uiso 0.50 1 calc PR D 1
H1S3 H 0.5613 0.6899 -0.1800 0.196 Uiso 0.50 1 calc PR D 1
C2S C 0.4763(17) 0.7575(10) -0.1878(8) 0.082(6) Uiso 0.50 1 d PD D 1
H2S1 H 0.4238 0.7741 -0.2207 0.098 Uiso 0.50 1 calc PR D 1
H2S2 H 0.5475 0.8024 -0.1746 0.098 Uiso 0.50 1 calc PR D 1
O3S O 0.4282(11) 0.7467(7) -0.1449(5) 0.083(4) Uiso 0.50 1 d PD D 1
C4S C 0.4035(17) 0.8043(9) -0.1251(7) 0.077(5) Uiso 0.50 1 d PD D 1
H4S1 H 0.4694 0.8517 -0.1237 0.092 Uiso 0.50 1 calc PR D 1
H4S2 H 0.3356 0.8105 -0.1546 0.092 Uiso 0.50 1 calc PR D 1
C5S C 0.3813(15) 0.8016(10) -0.0742(7) 0.067(5) Uiso 0.50 1 d PD D 1
H5S1 H 0.3651 0.8491 -0.0647 0.101 Uiso 0.50 1 calc PR D 1
H5S2 H 0.4482 0.7971 -0.0439 0.101 Uiso 0.50 1 calc PR D 1
H5S3 H 0.3135 0.7566 -0.0750 0.101 Uiso 0.50 1 calc PR D 1
O1T O 0.0635(16) 0.3211(11) 0.4530(8) 0.106(4) Uiso 0.25 1 d P E 2
C1T C 0.0635(16) 0.3211(11) 0.4530(8) 0.106(4) Uiso 0.25 1 d PD F 1
H1T1 H 0.1073 0.2841 0.4612 0.158 Uiso 0.25 1 calc PR F 1
H1T2 H 0.0934 0.3569 0.4248 0.158 Uiso 0.25 1 calc PR F 1
H1T3 H -0.0186 0.2929 0.4357 0.158 Uiso 0.25 1 calc PR F 1
C2T C 0.074(3) 0.359(2) 0.5004(12) 0.106(4) Uiso 0.25 1 d PD F 1
H2T1 H 0.1523 0.3976 0.5094 0.127 Uiso 0.25 1 calc PR F 1
H2T2 H 0.0766 0.3219 0.5319 0.127 Uiso 0.25 1 calc PR F 1
O3T O 0.005(2) 0.3942(16) 0.5083(11) 0.106(4) Uiso 0.25 1 d PD F 1
C4T C 0.052(3) 0.445(2) 0.5532(16) 0.106(4) Uiso 0.25 1 d PD F 1
H4T1 H 0.0395 0.4943 0.5396 0.127 Uiso 0.25 1 calc PR F 1
H4T2 H 0.0064 0.4284 0.5831 0.127 Uiso 0.25 1 calc PR F 1
C5T C 0.157(3) 0.460(2) 0.5800(17) 0.106(4) Uiso 0.25 1 d PD F 1
H5T1 H 0.1765 0.4992 0.6134 0.158 Uiso 0.25 1 calc PR F 1
H5T2 H 0.2050 0.4808 0.5523 0.158 Uiso 0.25 1 calc PR F 1
H5T3 H 0.1719 0.4130 0.5950 0.158 Uiso 0.25 1 calc PR F 1
C1U C 0.270(3) 0.5388(15) 0.6398(13) 0.151(11) Uiso 0.50 1 d PD G 2
H1U1 H 0.2267 0.5272 0.6704 0.227 Uiso 0.50 1 calc PR G 2
H1U2 H 0.2244 0.5565 0.6052 0.227 Uiso 0.50 1 calc PR G 2
H1U3 H 0.3438 0.5795 0.6559 0.227 Uiso 0.50 1 calc PR G 2
C2U C 0.289(3) 0.4784(14) 0.6239(15) 0.188(15) Uiso 0.50 1 d PD G 2
H2U1 H 0.2120 0.4406 0.6057 0.225 Uiso 0.50 1 calc PR G 2
H2U2 H 0.3211 0.4574 0.6612 0.225 Uiso 0.50 1 calc PR G 2
O3U O 0.3527(15) 0.4756(9) 0.5891(8) 0.123(6) Uiso 0.50 1 d PD G 2
C4U C 0.373(2) 0.4120(12) 0.5847(14) 0.151(11) Uiso 0.50 1 d PD G 2
H4U1 H 0.3853 0.3938 0.6253 0.181 Uiso 0.50 1 calc PR G 2
H4U2 H 0.3006 0.3748 0.5604 0.181 Uiso 0.50 1 calc PR G 2
C5U C 0.453(2) 0.4031(16) 0.5645(14) 0.161(12) Uiso 0.50 1 d PD G 2
H5U1 H 0.4321 0.3489 0.5492 0.241 Uiso 0.50 1 calc PR G 2
H5U2 H 0.5247 0.4165 0.5963 0.241 Uiso 0.50 1 calc PR G 2
H5U3 H 0.4636 0.4369 0.5321 0.241 Uiso 0.50 1 calc PR G 2
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 O11 178.49(19) . . ?
O1 Mn1 O133 90.13(17) . . ?
O11 Mn1 O133 89.00(16) . . ?
O1 Mn1 N121 91.03(17) . . ?
O11 Mn1 N121 89.56(17) . . ?
O133 Mn1 N121 167.59(19) . . ?
O1 Mn1 O19 88.29(19) . . ?
O11 Mn1 O19 92.98(19) . . ?
O133 Mn1 O19 92.61(18) . . ?
N121 Mn1 O19 99.8(2) . . ?
O1 Mn1 O133 90.44(16) . 2_565 ?
O11 Mn1 O133 88.21(17) . 2_565 ?
O133 Mn1 O133 81.65(16) . 2_565 ?
N121 Mn1 O133 85.99(17) . 2_565 ?
O19 Mn1 O133 174.12(17) . 2_565 ?
O1 Mn1 Mn2 30.91(12) . . ?
O11 Mn1 Mn2 149.53(12) . . ?
O133 Mn1 Mn2 119.56(12) . . ?
N121 Mn1 Mn2 60.23(12) . . ?
O19 Mn1 Mn2 95.84(14) . . ?
O133 Mn1 Mn2 85.96(10) 2_565 . ?
O1 Mn1 Mn3 29.67(12) . . ?
O11 Mn1 Mn3 149.96(12) . . ?
O133 Mn1 Mn3 62.86(11) . . ?
N121 Mn1 Mn3 120.21(13) . . ?
O19 Mn1 Mn3 78.91(14) . . ?
O133 Mn1 Mn3 97.22(9) 2_565 . ?
Mn2 Mn1 Mn3 60.51(3) . . ?
O12 Mn2 O1 173.7(2) . . ?
O12 Mn2 O131 90.28(18) . . ?
O1 Mn2 O131 92.67(17) . . ?
O12 Mn2 N122 89.03(18) . . ?
O1 Mn2 N122 88.19(18) . . ?
O131 Mn2 N122 178.1(2) . . ?
O12 Mn2 O110 95.2(2) . . ?
O1 Mn2 O110 90.29(18) . . ?
O131 Mn2 O110 91.6(2) . . ?
N122 Mn2 O110 86.7(2) . . ?
O12 Mn2 O111 90.90(19) . . ?
O1 Mn2 O111 83.33(18) . . ?
O131 Mn2 O111 94.6(2) . . ?
N122 Mn2 O111 87.2(2) . . ?
O110 Mn2 O111 171.28(18) . . ?
O12 Mn2 Mn1 152.32(13) . . ?
O1 Mn2 Mn1 30.36(12) . . ?
O131 Mn2 Mn1 62.34(12) . . ?
N122 Mn2 Mn1 118.47(13) . . ?
O110 Mn2 Mn1 89.90(14) . . ?
O111 Mn2 Mn1 87.59(12) . . ?
O13 Mn3 O1 167.2(2) . . ?
O13 Mn3 O132 87.11(18) . . ?
O1 Mn3 O132 91.49(18) . . ?
O13 Mn3 N123 88.76(17) . . ?
O1 Mn3 N123 88.88(17) . . ?
O132 Mn3 N123 162.9(2) . . ?
O13 Mn3 O17 96.0(2) . . ?
O1 Mn3 O17 96.7(2) . . ?
O132 Mn3 O17 105.8(2) . . ?
N123 Mn3 O17 91.13(19) . . ?
O13 Mn3 Mn1 148.26(13) . . ?
O1 Mn3 Mn1 29.70(12) . . ?
O132 Mn3 Mn1 121.08(13) . . ?
N123 Mn3 Mn1 59.95(12) . . ?
O17 Mn3 Mn1 90.22(14) . . ?
Mn3 O1 Mn1 120.6(2) . . ?
Mn3 O1 Mn2 120.4(2) . . ?
Mn1 O1 Mn2 118.7(2) . . ?
C11 O11 Mn1 131.0(3) . . ?
O11 C11 C101 124.6(4) . . ?
O11 C11 C21 116.0(4) . . ?
C101 C11 C21 119.4(4) . . ?
C31 C21 C11 120.5(5) . . ?
C21 C31 C41 122.3(5) . . ?
C31 C41 C51 121.7(5) . . ?
C31 C41 C91 119.2(4) . . ?
C51 C41 C91 119.0(5) . . ?
C61 C51 C41 122.1(6) . . ?
C51 C61 C71 119.1(6) . . ?
C81 C71 C61 120.7(6) . . ?
C71 C81 C91 121.6(5) . . ?
C81 C91 C41 117.4(4) . . ?
C81 C91 C101 124.3(5) . . ?
C41 C91 C101 118.3(4) . . ?
C11 C101 C111 120.7(4) . . ?
C11 C101 C91 120.3(4) . . ?
C111 C101 C91 118.9(4) . . ?
N121 C111 C101 125.4(5) . . ?
C111 N121 O131 114.4(4) . . ?
C111 N121 Mn1 127.5(4) . . ?
O131 N121 Mn1 117.6(3) . . ?
N121 O131 Mn2 117.6(3) . . ?
C12 O12 Mn2 129.3(4) . . ?
O12 C12 C102 124.2(4) . . ?
O12 C12 C22 116.3(5) . . ?
C102 C12 C22 119.4(5) . . ?
C32 C22 C12 120.2(5) . . ?
C22 C32 C42 122.1(5) . . ?
C32 C42 C92 119.4(5) . . ?
C32 C42 C52 120.9(5) . . ?
C92 C42 C52 119.6(5) . . ?
C62 C52 C42 121.5(6) . . ?
C52 C62 C72 118.9(6) . . ?
C82 C72 C62 121.1(6) . . ?
C72 C82 C92 121.3(5) . . ?
C82 C92 C42 117.4(5) . . ?
C82 C92 C102 123.8(5) . . ?
C42 C92 C102 118.8(4) . . ?
C12 C102 C92 120.0(4) . . ?
C12 C102 C112 121.1(4) . . ?
C92 C102 C112 118.8(4) . . ?
N122 C112 C102 123.9(5) . . ?
C112 N122 O132 114.5(5) . . ?
C112 N122 Mn2 127.4(4) . . ?
O132 N122 Mn2 118.1(3) . . ?
N122 O132 Mn3 117.7(3) . . ?
C13 O13 Mn3 130.4(4) . . ?
O13 C13 C103 125.0(4) . . ?
O13 C13 C23 116.4(5) . . ?
C103 C13 C23 118.5(5) . . ?
C33 C23 C13 121.4(5) . . ?
C23 C33 C43 121.4(5) . . ?
C33 C43 C53 120.7(5) . . ?
C33 C43 C93 119.2(4) . . ?
C53 C43 C93 120.1(5) . . ?
C63 C53 C43 121.0(5) . . ?
C53 C63 C73 119.7(6) . . ?
C83 C73 C63 120.4(6) . . ?
C73 C83 C93 122.0(5) . . ?
C83 C93 C43 116.8(4) . . ?
C83 C93 C103 124.2(5) . . ?
C43 C93 C103 119.1(4) . . ?
C13 C103 C93 120.4(4) . . ?
C13 C103 C113 119.5(4) . . ?
C93 C103 C113 120.0(4) . . ?
N123 C113 C103 125.5(5) . . ?
C113 N123 O133 114.4(4) . . ?
C113 N123 Mn3 127.0(4) . . ?
O133 N123 Mn3 118.2(3) . . ?
N123 O133 Mn1 114.8(3) . . ?
N123 O133 Mn1 110.7(3) . 2_565 ?
Mn1 O133 Mn1 98.35(16) . 2_565 ?
C17 O17 Mn3 138.3(5) . . ?
O27 C17 O17 124.1(6) . . ?
O27 C17 C27 117.6(5) . . ?
O17 C17 C27 118.3(5) . . ?
C37 C27 C77 119.0(6) . . ?
C37 C27 C17 120.6(5) . . ?
C77 C27 C17 120.4(5) . . ?
C47 C37 C27 120.7(6) . . ?
C37 C47 C57 119.5(7) . . ?
C67 C57 C47 120.5(7) . . ?
C77 C67 C57 119.9(7) . . ?
C67 C77 C27 120.4(6) . . ?
C29 O19 C49 48.4(15) . . ?
C29 O19 Mn1 125.0(7) . . ?
C49 O19 Mn1 124.8(12) . . ?
O19 C29 C39 115.6(10) . . ?
O19 C49 C59 114.0(13) . . ?
C210 O110 Mn2 127.1(5) . . ?
O110 C210 C310 111.3(9) . . ?
C211 O111 Mn2 127.0(6) . . ?
O111 C211 C411 114.4(12) . . ?
O111 C211 C311 114.1(10) . . ?
C411 C211 C311 56.0(18) . . ?
O14 Mn4 O2 174.4(2) . . ?
O14 Mn4 O135 90.93(18) . . ?
O2 Mn4 O135 91.65(18) . . ?
O14 Mn4 N124 88.94(18) . . ?
O2 Mn4 N124 88.50(18) . . ?
O135 Mn4 N124 179.7(2) . . ?
O14 Mn4 O112 92.8(3) . . ?
O2 Mn4 O112 92.2(2) . . ?
O135 Mn4 O112 90.5(3) . . ?
N124 Mn4 O112 89.2(3) . . ?
O14 Mn4 O114 92.2(2) . . ?
O2 Mn4 O114 82.72(19) . . ?
O135 Mn4 O114 93.1(2) . . ?
N124 Mn4 O114 87.1(2) . . ?
O112 Mn4 O114 173.8(2) . . ?
O14 Mn4 Mn5 153.09(14) . . ?
O2 Mn4 Mn5 29.93(13) . . ?
O135 Mn4 Mn5 62.17(13) . . ?
N124 Mn4 Mn5 117.96(13) . . ?
O112 Mn4 Mn5 87.44(17) . . ?
O114 Mn4 Mn5 89.85(13) . . ?
O15 Mn5 O2 174.9(2) . . ?
O15 Mn5 O136 87.60(17) . . ?
O2 Mn5 O136 90.55(18) . . ?
O15 Mn5 N125 90.25(18) . . ?
O2 Mn5 N125 90.23(19) . . ?
O136 Mn5 N125 163.9(2) . . ?
O15 Mn5 O28 94.0(2) . . ?
O2 Mn5 O28 90.8(2) . . ?
O136 Mn5 O28 93.80(19) . . ?
N125 Mn5 O28 102.3(2) . . ?
O15 Mn5 O136 87.84(19) . 2_576 ?
O2 Mn5 O136 87.26(17) . 2_576 ?
O136 Mn5 O136 83.40(16) . 2_576 ?
N125 Mn5 O136 80.57(19) . 2_576 ?
O28 Mn5 O136 176.58(17) . 2_576 ?
O15 Mn5 Mn6 148.81(14) . . ?
O2 Mn5 Mn6 31.88(13) . . ?
O136 Mn5 Mn6 64.37(11) . . ?
N125 Mn5 Mn6 120.50(14) . . ?
O28 Mn5 Mn6 75.56(14) . . ?
O136 Mn5 Mn6 101.39(9) 2_576 . ?
O15 Mn5 Mn4 150.18(14) . . ?
O2 Mn5 Mn4 30.20(13) . . ?
O136 Mn5 Mn4 119.91(12) . . ?
N125 Mn5 Mn4 60.08(13) . . ?
O28 Mn5 Mn4 95.23(15) . . ?
O136 Mn5 Mn4 84.51(10) 2_576 . ?
Mn6 Mn5 Mn4 60.97(3) . . ?
O16 Mn6 O2 163.2(2) . . ?
O16 Mn6 O134 87.09(19) . . ?
O2 Mn6 O134 91.88(19) . . ?
O16 Mn6 N126 88.37(18) . . ?
O2 Mn6 N126 89.60(18) . . ?
O134 Mn6 N126 169.0(3) . . ?
O16 Mn6 O18 100.9(2) . . ?
O2 Mn6 O18 95.85(19) . . ?
O134 Mn6 O18 97.8(3) . . ?
N126 Mn6 O18 92.81(19) . . ?
O16 Mn6 Mn5 148.93(13) . . ?
O2 Mn6 Mn5 31.81(13) . . ?
O134 Mn6 Mn5 122.83(14) . . ?
N126 Mn6 Mn5 60.68(13) . . ?
O18 Mn6 Mn5 84.38(13) . . ?
Mn5 O2 Mn6 116.3(2) . . ?
Mn5 O2 Mn4 119.9(2) . . ?
Mn6 O2 Mn4 120.5(2) . . ?
C14 O14 Mn4 131.6(4) . . ?
O14 C14 C104 124.6(5) . . ?
O14 C14 C24 116.3(5) . . ?
C104 C14 C24 119.0(5) . . ?
C34 C24 C14 120.9(5) . . ?
C24 C34 C44 121.9(5) . . ?
C34 C44 C54 121.6(5) . . ?
C34 C44 C94 119.0(5) . . ?
C54 C44 C94 119.4(5) . . ?
C64 C54 C44 121.5(5) . . ?
C54 C64 C74 119.3(6) . . ?
C84 C74 C64 121.0(6) . . ?
C74 C84 C94 121.1(5) . . ?
C84 C94 C44 117.7(4) . . ?
C84 C94 C104 123.5(4) . . ?
C44 C94 C104 118.9(4) . . ?
C14 C104 C114 120.9(5) . . ?
C14 C104 C94 120.3(4) . . ?
C114 C104 C94 118.7(5) . . ?
N124 C114 C104 124.9(5) . . ?
C114 N124 O134 113.2(5) . . ?
C114 N124 Mn4 128.4(4) . . ?
O134 N124 Mn4 118.4(4) . . ?
N124 O134 Mn6 119.1(4) . . ?
C15 O15 Mn5 130.9(4) . . ?
O15 C15 C105 123.9(5) . . ?
O15 C15 C25 116.1(5) . . ?
C105 C15 C25 120.0(5) . . ?
C35 C25 C15 120.7(5) . . ?
C25 C35 C45 121.5(5) . . ?
C35 C45 C55 120.9(5) . . ?
C35 C45 C95 119.7(5) . . ?
C55 C45 C95 119.4(5) . . ?
C65 C55 C45 121.3(6) . . ?
C55 C65 C75 119.7(6) . . ?
C85 C75 C65 120.6(6) . . ?
C75 C85 C95 121.2(6) . . ?
C85 C95 C45 117.8(5) . . ?
C85 C95 C105 123.6(5) . . ?
C45 C95 C105 118.6(5) . . ?
C15 C105 C115 120.8(5) . . ?
C15 C105 C95 119.4(4) . . ?
C115 C105 C95 119.7(5) . . ?
N125 C115 C105 125.8(5) . . ?
C115 N125 O135 114.4(5) . . ?
C115 N125 Mn5 126.5(4) . . ?
O135 N125 Mn5 118.5(3) . . ?
N125 O135 Mn4 117.4(3) . . ?
C16 O16 Mn6 130.9(3) . . ?
O16 C16 C106 124.2(4) . . ?
O16 C16 C26 116.5(4) . . ?
C106 C16 C26 119.3(4) . . ?
C36 C26 C16 120.8(5) . . ?
C26 C36 C46 121.5(5) . . ?
C36 C46 C56 121.4(5) . . ?
C36 C46 C96 119.6(4) . . ?
C56 C46 C96 118.9(4) . . ?
C66 C56 C46 121.6(5) . . ?
C56 C66 C76 119.5(5) . . ?
C86 C76 C66 120.6(5) . . ?
C76 C86 C96 121.8(5) . . ?
C86 C96 C46 117.6(4) . . ?
C86 C96 C106 123.5(4) . . ?
C46 C96 C106 118.8(4) . . ?
C16 C106 C116 120.2(4) . . ?
C16 C106 C96 119.6(4) . . ?
C116 C106 C96 120.0(4) . . ?
N126 C116 C106 124.3(5) . . ?
C116 N126 O136 114.8(4) . . ?
C116 N126 Mn6 127.2(4) . . ?
O136 N126 Mn6 118.0(3) . . ?
N126 O136 Mn5 112.9(3) . . ?
N126 O136 Mn5 114.8(3) . 2_576 ?
Mn5 O136 Mn5 96.60(16) . 2_576 ?
C18 O18 Mn6 116.8(4) . . ?
O18 C18 O28 132.6(6) . . ?
O18 C18 C28 114.0(5) . . ?
O28 C18 C28 113.3(5) . . ?
C18 O28 Mn5 130.0(4) . . ?
C78 C28 C38 118.9(7) . . ?
C78 C28 C18 121.1(6) . . ?
C38 C28 C18 120.0(6) . . ?
C48 C38 C28 121.6(7) . . ?
C38 C48 C58 118.5(8) . . ?
C68 C58 C48 121.2(9) . . ?
C78 C68 C58 119.7(8) . . ?
C68 C78 C28 119.9(7) . . ?
C212 O112 Mn4 124.4(11) . . ?
O112 C212 C312 113.3(13) . . ?
C214 O114 Mn4 120.5(6) . . ?
O114 C214 C314 110.8(8) . . ?
C1S C2S O3S 122.8(15) . . ?
C2S O3S C4S 117.3(13) . . ?
C5S C4S O3S 118.3(13) . . ?
C2T O3T C4T 111.7(15) . . ?
C5T C4T O3T 120.8(17) . . ?
C1U C2U O3U 125.1(19) . . ?
C4U O3U C2U 115.6(17) . . ?
C5U C4U O3U 124.9(18) . . ?
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 1.865(4) . ?
Mn1 O11 1.866(4) . ?
Mn1 O133 1.948(4) . ?
Mn1 N121 1.980(5) . ?
Mn1 O19 2.198(5) . ?
Mn1 O133 2.418(4) 2_565 ?
Mn1 Mn2 3.2351(13) . ?
Mn1 Mn3 3.2385(13) . ?
Mn2 O12 1.865(4) . ?
Mn2 O1 1.895(4) . ?
Mn2 O131 1.913(4) . ?
Mn2 N122 1.982(5) . ?
Mn2 O110 2.215(5) . ?
Mn2 O111 2.313(5) . ?
Mn3 O13 1.858(4) . ?
Mn3 O1 1.863(4) . ?
Mn3 O132 1.881(4) . ?
Mn3 N123 1.994(5) . ?
Mn3 O17 2.092(5) . ?
O11 C11 1.321(5) . ?
C11 C101 1.389(6) . ?
C11 C21 1.427(6) . ?
C21 C31 1.345(6) . ?
C31 C41 1.404(6) . ?
C41 C51 1.410(6) . ?
C41 C91 1.421(6) . ?
C51 C61 1.353(7) . ?
C61 C71 1.398(7) . ?
C71 C81 1.367(6) . ?
C81 C91 1.408(6) . ?
C91 C101 1.446(6) . ?
C101 C111 1.446(6) . ?
C111 N121 1.286(5) . ?
N121 O131 1.385(5) . ?
O12 C12 1.315(5) . ?
C12 C102 1.393(6) . ?
C12 C22 1.431(6) . ?
C22 C32 1.356(6) . ?
C32 C42 1.405(6) . ?
C42 C92 1.412(6) . ?
C42 C52 1.416(6) . ?
C52 C62 1.353(7) . ?
C62 C72 1.401(7) . ?
C72 C82 1.366(6) . ?
C82 C92 1.409(6) . ?
C92 C102 1.444(6) . ?
C102 C112 1.446(6) . ?
C112 N122 1.291(6) . ?
N122 O132 1.379(5) . ?
O13 C13 1.321(5) . ?
C13 C103 1.396(6) . ?
C13 C23 1.429(6) . ?
C23 C33 1.355(6) . ?
C33 C43 1.409(6) . ?
C43 C53 1.415(6) . ?
C43 C93 1.417(6) . ?
C53 C63 1.358(7) . ?
C63 C73 1.395(7) . ?
C73 C83 1.371(6) . ?
C83 C93 1.412(6) . ?
C93 C103 1.440(6) . ?
C103 C113 1.443(6) . ?
C113 N123 1.294(6) . ?
N123 O133 1.391(5) . ?
O133 Mn1 2.418(4) 2_565 ?
O17 C17 1.283(6) . ?
C17 O27 1.278(6) . ?
C17 C27 1.489(8) . ?
C27 C37 1.388(7) . ?
C27 C77 1.396(7) . ?
C37 C47 1.380(8) . ?
C47 C57 1.382(8) . ?
C57 C67 1.379(7) . ?
C67 C77 1.375(7) . ?
O19 C29 1.403(8) . ?
O19 C49 1.409(9) . ?
C29 C39 1.441(11) . ?
C49 C59 1.439(11) . ?
O110 C210 1.412(7) . ?
C210 C310 1.450(11) . ?
O111 C211 1.404(8) . ?
C211 C411 1.438(11) . ?
C211 C311 1.443(11) . ?
Mn4 O14 1.860(4) . ?
Mn4 O2 1.878(4) . ?
Mn4 O135 1.916(4) . ?
Mn4 N124 1.984(5) . ?
Mn4 O112 2.228(6) . ?
Mn4 O114 2.309(5) . ?
Mn4 Mn5 3.2375(14) . ?
Mn5 O15 1.854(4) . ?
Mn5 O2 1.863(4) . ?
Mn5 O136 1.948(4) . ?
Mn5 N125 1.968(5) . ?
Mn5 O28 2.157(5) . ?
Mn5 O136 2.490(4) 2_576 ?
Mn5 Mn6 3.1682(14) . ?
Mn6 O16 1.860(4) . ?
Mn6 O2 1.867(4) . ?
Mn6 O134 1.884(5) . ?
Mn6 N126 1.991(5) . ?
Mn6 O18 2.196(4) . ?
O14 C14 1.321(6) . ?
C14 C104 1.388(6) . ?
C14 C24 1.425(6) . ?
C24 C34 1.356(7) . ?
C34 C44 1.401(6) . ?
C44 C54 1.410(6) . ?
C44 C94 1.421(6) . ?
C54 C64 1.350(7) . ?
C64 C74 1.398(7) . ?
C74 C84 1.369(6) . ?
C84 C94 1.405(6) . ?
C94 C104 1.440(6) . ?
C104 C114 1.433(6) . ?
C114 N124 1.280(6) . ?
N124 O134 1.376(5) . ?
O15 C15 1.320(5) . ?
C15 C105 1.389(6) . ?
C15 C25 1.423(6) . ?
C25 C35 1.347(6) . ?
C35 C45 1.401(6) . ?
C45 C55 1.409(6) . ?
C45 C95 1.419(6) . ?
C55 C65 1.355(7) . ?
C65 C75 1.399(7) . ?
C75 C85 1.369(6) . ?
C85 C95 1.409(6) . ?
C95 C105 1.444(6) . ?
C105 C115 1.438(6) . ?
C115 N125 1.294(6) . ?
N125 O135 1.378(5) . ?
O16 C16 1.319(5) . ?
C16 C106 1.399(6) . ?
C16 C26 1.427(6) . ?
C26 C36 1.357(6) . ?
C36 C46 1.407(6) . ?
C46 C56 1.413(6) . ?
C46 C96 1.415(6) . ?
C56 C66 1.358(6) . ?
C66 C76 1.388(6) . ?
C76 C86 1.364(6) . ?
C86 C96 1.406(6) . ?
C96 C106 1.446(6) . ?
C106 C116 1.443(6) . ?
C116 N126 1.293(5) . ?
N126 O136 1.389(5) . ?
O136 Mn5 2.490(4) 2_576 ?
O18 C18 1.321(6) . ?
C18 O28 1.329(6) . ?
C18 C28 1.507(9) . ?
C28 C78 1.397(7) . ?
C28 C38 1.399(7) . ?
C38 C48 1.372(8) . ?
C48 C58 1.391(8) . ?
C58 C68 1.389(8) . ?
C68 C78 1.384(8) . ?
O112 C212 1.398(9) . ?
C212 C312 1.442(12) . ?
O114 C214 1.408(7) . ?
C214 C314 1.445(10) . ?
C1S C2S 1.261(15) . ?
C2S O3S 1.269(12) . ?
O3S C4S 1.289(12) . ?
C4S C5S 1.274(14) . ?
C2T O3T 1.271(13) . ?
O3T C4T 1.286(13) . ?
C4T C5T 1.260(15) . ?
C1U C2U 1.262(15) . ?
C2U O3U 1.275(13) . ?
O3U C4U 1.267(13) . ?
C4U C5U 1.245(15) . ?
