#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:51:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179493 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339004.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_4339004
loop_
_publ_author_name
'Brockman, Jonathan T.'
'Stamatatos, Theocharis C.'
'Wernsdorfer, Wolfgang'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Synthesis and characterization of a Mn22 single-molecule magnet and a
 [Mn22]n single-chain magnet.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9160
_journal_page_last               9171
_journal_paper_doi               10.1021/ic7011292
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C128 H188 Cl4 Mn22 N6 O88 P8'
_chemical_formula_weight         4817.08
_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                101.992(2)
_cell_angle_beta                 106.520(2)
_cell_angle_gamma                94.217(2)
_cell_formula_units_Z            1
_cell_length_a                   15.100(3)
_cell_length_b                   16.311(3)
_cell_length_c                   23.866(4)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     5457.1(17)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27412
_diffrn_reflns_theta_full        23.52
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00163(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0485
_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)+(0.0834P)²+2.3617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                10510
_reflns_number_total             13843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7011292-file001.cif
_cod_data_source_block           jb07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5457.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339004
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 1.16944(5) -0.04338(5) 0.19132(3) 0.0336(2) Uani 1 1 d . . .
Mn2 Mn 0.99277(5) -0.05013(5) 0.10664(3) 0.0334(2) Uani 1 1 d . . .
Mn3 Mn 1.34924(6) -0.03517(6) 0.26742(4) 0.0433(2) Uani 1 1 d . . .
Mn4 Mn 1.00679(5) -0.21042(5) 0.16286(3) 0.0340(2) Uani 1 1 d . . .
Mn5 Mn 1.20639(6) -0.20354(5) 0.26151(4) 0.0385(2) Uani 1 1 d . . .
Mn6 Mn 1.03158(6) -0.14528(6) 0.30826(4) 0.0405(2) Uani 1 1 d . . .
Mn7 Mn 1.05400(6) 0.12032(5) 0.22493(3) 0.0366(2) Uani 1 1 d . . .
Mn8 Mn 1.25732(6) 0.12073(6) 0.31060(4) 0.0424(2) Uani 1 1 d . . .
Mn9 Mn 1.07349(6) 0.05695(6) 0.34940(4) 0.0418(2) Uani 1 1 d . . .
Mn10 Mn 1.01151(6) -0.34950(5) 0.01933(4) 0.0424(2) Uani 1 1 d . . .
Mn11 Mn 1.07546(7) 0.24992(6) 0.10928(4) 0.0477(3) Uani 1 1 d . . .
P1 P 0.88521(10) -0.22694(9) 0.02581(6) 0.0372(3) Uani 1 1 d . . .
P2 P 0.91730(11) 0.12572(9) 0.09948(6) 0.0398(4) Uani 1 1 d . . .
P3 P 1.25219(10) -0.04419(10) 0.37686(6) 0.0431(4) Uani 1 1 d . . .
P4 P 0.90872(10) -0.04105(10) 0.21996(6) 0.0369(3) Uani 1 1 d . . .
O1 O 1.0728(2) -0.1287(2) 0.13682(15) 0.0334(8) Uani 1 1 d . . .
O2 O 1.2431(2) -0.1170(2) 0.22967(15) 0.0391(9) Uani 1 1 d . . .
O3 O 1.0819(2) 0.0310(2) 0.16932(14) 0.0344(8) Uani 1 1 d . . .
O4 O 1.2664(2) 0.0420(2) 0.24303(15) 0.0383(9) Uani 1 1 d . . .
O5 O 1.2366(3) -0.0498(2) 0.12343(16) 0.0451(10) Uani 1 1 d . . .
O6 O 0.9189(2) -0.1058(2) 0.16721(15) 0.0382(9) Uani 1 1 d . . .
O7 O 0.9149(3) -0.1329(2) 0.03657(15) 0.0397(9) Uani 1 1 d . . .
O8 O 1.0817(3) -0.0256(2) 0.04765(15) 0.0419(9) Uani 1 1 d . . .
H8A H 1.1242 -0.0640 0.0395 0.050 Uiso 1 1 d R . .
H8B H 1.0768 0.0232 0.0309 0.050 Uiso 1 1 d R . .
O9 O 0.9123(3) 0.0300(2) 0.08391(16) 0.0419(9) Uani 1 1 d . . .
O10 O 1.3811(3) -0.0518(3) 0.1825(2) 0.0603(12) Uani 1 1 d . . .
O11 O 1.4270(3) -0.1173(3) 0.29382(19) 0.0539(11) Uani 1 1 d . . .
O12 O 1.4570(3) 0.0529(3) 0.30482(19) 0.0562(11) Uani 1 1 d . . .
O13 O 1.3024(3) 0.0193(3) 0.35381(16) 0.0468(10) Uani 1 1 d . . .
O14 O 0.9419(2) -0.2638(2) 0.07783(15) 0.0354(8) Uani 1 1 d . . .
O15 O 0.9259(3) -0.2947(2) 0.17749(17) 0.0471(10) Uani 1 1 d . . .
O16 O 1.1310(3) -0.2893(2) 0.16804(16) 0.0427(9) Uani 1 1 d . . .
O17 O 1.0821(2) -0.1719(2) 0.24519(15) 0.0363(9) Uani 1 1 d . . .
O18 O 1.1721(3) -0.2973(3) 0.29372(18) 0.0512(10) Uani 1 1 d . . .
O19 O 1.2623(3) -0.1344(2) 0.35218(16) 0.0470(10) Uani 1 1 d . . .
O20 O 1.3299(3) -0.2413(3) 0.26983(18) 0.0500(10) Uani 1 1 d . . .
O21 O 0.9033(3) -0.2260(3) 0.2622(2) 0.0566(11) Uani 1 1 d . . .
O22 O 0.9776(2) -0.0496(2) 0.28065(15) 0.0395(9) Uani 1 1 d . . .
O23 O 0.9816(3) -0.1167(3) 0.37532(17) 0.0522(11) Uani 1 1 d . . .
O24 O 1.1451(2) -0.0370(2) 0.36135(15) 0.0429(9) Uani 1 1 d . . .
O25 O 1.0805(3) -0.2353(3) 0.34498(18) 0.0564(11) Uani 1 1 d . . .
O26 O 0.9940(3) 0.1694(2) 0.15945(15) 0.0393(9) Uani 1 1 d . . .
O27 O 1.1958(3) 0.1995(3) 0.24519(17) 0.0506(10) Uani 1 1 d . . .
O28 O 0.9267(2) 0.0494(2) 0.21628(16) 0.0410(9) Uani 1 1 d . . .
O29 O 1.0282(3) 0.2166(3) 0.27894(17) 0.0524(11) Uani 1 1 d . D .
O30 O 1.1268(2) 0.0824(2) 0.29257(15) 0.0377(9) Uani 1 1 d . . .
O31 O 1.3882(3) 0.1681(3) 0.32725(19) 0.0556(11) Uani 1 1 d . . .
O32 O 1.2639(3) 0.2036(3) 0.38289(19) 0.0599(12) Uani 1 1 d . . .
O33 O 1.0010(3) 0.1518(3) 0.34772(19) 0.0632(13) Uani 1 1 d . D .
O34 O 1.0020(3) 0.0262(3) 0.40093(16) 0.0495(10) Uani 1 1 d . . .
O35 O 1.1743(4) 0.1394(3) 0.42560(19) 0.0660(12) Uani 1 1 d . . .
O36 O 0.9011(3) -0.2793(2) -0.03012(15) 0.0405(9) Uani 1 1 d . . .
O37 O 1.1177(3) -0.2383(2) 0.04085(16) 0.0431(9) Uani 1 1 d . . .
H37A H 1.1002 -0.1824 0.0467 0.052 Uiso 1 1 d R . .
H37B H 1.1815 -0.2455 0.0445 0.052 Uiso 1 1 d R . .
O38 O 0.9011(3) -0.4539(2) 0.00260(18) 0.0534(11) Uani 1 1 d . . .
H38A H 0.8388 -0.4428 0.0004 0.064 Uiso 1 1 d R . .
H38B H 0.9148 -0.5110 -0.0029 0.064 Uiso 1 1 d R . .
O39 O 1.0549(3) -0.4143(3) -0.05173(19) 0.0567(11) Uani 1 1 d . . .
O40 O 1.0954(3) -0.3994(2) 0.08800(17) 0.0479(10) Uani 1 1 d . . .
O41 O 1.1783(3) 0.3006(3) 0.19344(19) 0.0623(12) Uani 1 1 d . . .
O42 O 1.0047(4) 0.3545(3) 0.1257(2) 0.0781(15) Uani 1 1 d . . .
O43 O 1.1570(3) 0.1452(3) 0.09866(19) 0.0575(11) Uani 1 1 d . . .
H43A H 1.1293 0.0882 0.0937 0.069 Uiso 1 1 d R . .
H43B H 1.2205 0.1564 0.0990 0.069 Uiso 1 1 d R . .
O44 O 0.9420(3) 0.1663(2) 0.05307(16) 0.0491(10) Uani 1 1 d . . .
C1 C 1.3237(5) -0.0527(4) 0.1322(3) 0.0570(17) Uani 1 1 d . A .
C2 C 1.3547(7) -0.0667(10) 0.0757(5) 0.134(5) Uani 1 1 d . . .
C3 C 1.4389(17) -0.0482(14) 0.0775(10) 0.143(10) Uiso 0.55(2) 1 d P A 3
H3A H 1.4434 -0.0613 0.0365 0.215 Uiso 0.55(2) 1 calc PR A 3
H3B H 1.4787 -0.0813 0.1015 0.215 Uiso 0.55(2) 1 calc PR A 3
H3C H 1.4596 0.0123 0.0959 0.215 Uiso 0.55(2) 1 calc PR A 3
C3' C 1.3515(18) -0.0027(17) 0.0499(13) 0.128(11) Uiso 0.45(2) 1 d P A 4
H3D H 1.3738 -0.0170 0.0148 0.192 Uiso 0.45(2) 1 calc PR A 4
H3E H 1.3913 0.0474 0.0786 0.192 Uiso 0.45(2) 1 calc PR A 4
H3F H 1.2871 0.0091 0.0370 0.192 Uiso 0.45(2) 1 calc PR A 4
C4 C 1.4094(5) -0.1974(5) 0.2856(3) 0.0561(17) Uani 1 1 d . . .
C5 C 1.4949(6) -0.2438(5) 0.2962(5) 0.096(3) Uani 1 1 d . . .
H5A H 1.5275 -0.2348 0.2669 0.115 Uiso 1 1 calc R . .
H5B H 1.5378 -0.2166 0.3369 0.115 Uiso 1 1 calc R . .
C6 C 1.4790(11) -0.3336(10) 0.2916(7) 0.190(6) Uiso 1 1 d . . .
H6A H 1.5388 -0.3556 0.2996 0.284 Uiso 1 1 calc R . .
H6B H 1.4390 -0.3622 0.2509 0.284 Uiso 1 1 calc R . .
H6C H 1.4483 -0.3439 0.3210 0.284 Uiso 1 1 calc R . .
C7 C 0.8814(4) -0.2848(4) 0.2157(3) 0.0513(16) Uani 1 1 d . . .
C8 C 0.7954(5) -0.3466(5) 0.2010(4) 0.083(2) Uani 1 1 d . . .
H8A H 0.7527 -0.3439 0.1616 0.100 Uiso 1 1 calc R . .
H8B H 0.8129 -0.4044 0.1970 0.100 Uiso 1 1 calc R . .
C9 C 0.7445(8) -0.3321(8) 0.2465(5) 0.145(4) Uiso 1 1 d . . .
H9A H 0.6894 -0.3752 0.2339 0.217 Uiso 1 1 calc R . .
H9B H 0.7251 -0.2758 0.2499 0.217 Uiso 1 1 calc R . .
H9C H 0.7857 -0.3360 0.2856 0.217 Uiso 1 1 calc R . .
C10 C 1.1429(4) -0.3642(3) 0.1416(2) 0.0369(13) Uani 1 1 d . . .
C11 C 1.2097(6) -0.4103(5) 0.1774(3) 0.083(3) Uani 1 1 d . . .
H11A H 1.1857 -0.4221 0.2099 0.100 Uiso 1 1 calc R . .
H11B H 1.2696 -0.3721 0.1969 0.100 Uiso 1 1 calc R . .
C12 C 1.2295(7) -0.4926(5) 0.1440(4) 0.101(3) Uani 1 1 d . . .
H12A H 1.2737 -0.5173 0.1723 0.152 Uiso 1 1 calc R . .
H12B H 1.2563 -0.4820 0.1129 0.152 Uiso 1 1 calc R . .
H12C H 1.1712 -0.5320 0.1251 0.152 Uiso 1 1 calc R . .
C13 C 1.1250(5) -0.2959(4) 0.3293(3) 0.0593(18) Uani 1 1 d . B .
C14 C 1.1212(8) -0.3688(6) 0.3588(5) 0.112(4) Uani 1 1 d . . .
C15 C 1.0295(16) -0.3899(15) 0.3645(11) 0.156(11) Uiso 0.542(17) 1 d P B 11
H15A H 1.0044 -0.3378 0.3767 0.234 Uiso 0.542(17) 1 calc PR B 11
H15B H 1.0346 -0.4229 0.3950 0.234 Uiso 0.542(17) 1 calc PR B 11
H15C H 0.9877 -0.4234 0.3257 0.234 Uiso 0.542(17) 1 calc PR B 11
C15' C 1.177(2) -0.4306(19) 0.3456(14) 0.164(13) Uiso 0.458(17) 1 d P B 12
H15D H 1.2352 -0.4032 0.3430 0.246 Uiso 0.458(17) 1 calc PR B 12
H15E H 1.1435 -0.4702 0.3070 0.246 Uiso 0.458(17) 1 calc PR B 12
H15F H 1.1912 -0.4615 0.3774 0.246 Uiso 0.458(17) 1 calc PR B 12
C16 C 1.2169(5) 0.2772(4) 0.2403(2) 0.0528(17) Uani 1 1 d . C .
C17 C 1.2795(7) 0.3379(5) 0.2951(4) 0.104(3) Uani 1 1 d . . .
C18 C 1.3151(17) 0.4221(11) 0.2855(8) 0.129(9) Uiso 0.66(3) 1 d P C 7
H18A H 1.3717 0.4166 0.2734 0.193 Uiso 0.66(3) 1 calc PR C 7
H18B H 1.3295 0.4659 0.3230 0.193 Uiso 0.66(3) 1 calc PR C 7
H18C H 1.2671 0.4379 0.2538 0.193 Uiso 0.66(3) 1 calc PR C 7
C18' C 1.254(3) 0.4296(18) 0.2993(14) 0.104(14) Uiso 0.34(3) 1 d P C 8
H18D H 1.1975 0.4335 0.3115 0.157 Uiso 0.34(3) 1 calc PR C 8
H18E H 1.2433 0.4431 0.2600 0.157 Uiso 0.34(3) 1 calc PR C 8
H18F H 1.3057 0.4699 0.3292 0.157 Uiso 0.34(3) 1 calc PR C 8
C19 C 0.9652(4) -0.0460(5) 0.4012(3) 0.0546(17) Uani 1 1 d . . .
C20 C 0.8952(5) -0.0491(5) 0.4354(3) 0.076(2) Uani 1 1 d . . .
H20A H 0.9286 -0.0524 0.4769 0.091 Uiso 1 1 calc R . .
H20B H 0.8682 0.0046 0.4382 0.091 Uiso 1 1 calc R . .
C21 C 0.8169(6) -0.1216(6) 0.4082(5) 0.100(3) Uani 1 1 d . . .
H21A H 0.7749 -0.1185 0.4330 0.150 Uiso 1 1 calc R . .
H21B H 0.8425 -0.1752 0.4065 0.150 Uiso 1 1 calc R . .
H21C H 0.7823 -0.1183 0.3674 0.150 Uiso 1 1 calc R . .
C22 C 1.0042(6) 0.2139(5) 0.3245(3) 0.078(2) Uani 1 1 d . . .
C23 C 1.0012(13) 0.3023(9) 0.3632(7) 0.073(6) Uiso 0.56(3) 1 d P D 1
H23C H 0.9353 0.3059 0.3613 0.087 Uiso 0.56(3) 1 calc PR D 1
H23D H 1.0357 0.3038 0.4055 0.087 Uiso 0.56(3) 1 calc PR D 1
C23' C 0.934(2) 0.2727(16) 0.3403(11) 0.099(9) Uiso 0.44(3) 1 d P D 2
H23A H 0.9486 0.2917 0.3845 0.119 Uiso 0.44(3) 1 calc PR D 2
H23B H 0.8697 0.2421 0.3234 0.119 Uiso 0.44(3) 1 calc PR D 2
C24 C 1.035(2) 0.3750(17) 0.3506(13) 0.189(15) Uiso 0.64(4) 1 d P D 1
H24A H 1.0400 0.4238 0.3837 0.284 Uiso 0.64(4) 1 calc PR D 1
H24B H 0.9927 0.3832 0.3133 0.284 Uiso 0.64(4) 1 calc PR D 1
H24C H 1.0970 0.3697 0.3458 0.284 Uiso 0.64(4) 1 calc PR D 1
C24' C 0.944(6) 0.351(4) 0.312(3) 0.27(4) Uiso 0.36(4) 1 d P D 2
H24D H 0.9061 0.3930 0.3256 0.404 Uiso 0.36(4) 1 calc PR D 2
H24E H 0.9214 0.3323 0.2682 0.404 Uiso 0.36(4) 1 calc PR D 2
H24F H 1.0092 0.3766 0.3253 0.404 Uiso 0.36(4) 1 calc PR D 2
C25 C 1.2324(5) 0.1965(5) 0.4262(3) 0.0624(18) Uani 1 1 d . E .
C26 C 1.2671(8) 0.2670(7) 0.4842(4) 0.117(4) Uani 1 1 d . . .
C27 C 1.351(3) 0.280(3) 0.4991(18) 0.33(2) Uiso 0.71(3) 1 d P E 9
H27A H 1.3770 0.2348 0.5173 0.495 Uiso 0.71(3) 1 calc PR E 9
H27B H 1.3737 0.3346 0.5284 0.495 Uiso 0.71(3) 1 calc PR E 9
H27C H 1.3715 0.2810 0.4636 0.495 Uiso 0.71(3) 1 calc PR E 9
C27' C 1.309(3) 0.347(3) 0.4757(17) 0.115(18) Uiso 0.29(3) 1 d P E 10
H27D H 1.3297 0.3896 0.5142 0.173 Uiso 0.29(3) 1 calc PR E 10
H27E H 1.2621 0.3683 0.4464 0.173 Uiso 0.29(3) 1 calc PR E 10
H27F H 1.3623 0.3369 0.4610 0.173 Uiso 0.29(3) 1 calc PR E 10
C28 C 1.4584(5) 0.1314(5) 0.3233(3) 0.0623(18) Uani 1 1 d . . .
C29 C 1.5524(5) 0.1858(5) 0.3445(5) 0.101(3) Uani 1 1 d . . .
H29A H 1.5949 0.1643 0.3763 0.122 Uiso 1 1 calc R . .
H29B H 1.5785 0.1797 0.3104 0.122 Uiso 1 1 calc R . .
C30 C 1.5512(8) 0.2734(8) 0.3673(8) 0.222(9) Uani 1 1 d . . .
H30A H 1.6149 0.3037 0.3808 0.333 Uiso 1 1 calc R . .
H30B H 1.5261 0.2806 0.4014 0.333 Uiso 1 1 calc R . .
H30C H 1.5119 0.2963 0.3356 0.333 Uiso 1 1 calc R . .
C31 C 1.0397(5) -0.4074(4) -0.1053(3) 0.0540(16) Uani 1 1 d . . .
C32 C 1.0800(7) -0.4697(5) -0.1445(3) 0.093(3) Uani 1 1 d . . .
C33 C 1.0883(19) -0.4352(16) -0.2001(9) 0.120(9) Uiso 0.58(3) 1 d P F 5
H33A H 1.1445 -0.3934 -0.1876 0.180 Uiso 0.58(3) 1 calc PR F 5
H33B H 1.0332 -0.4084 -0.2153 0.180 Uiso 0.58(3) 1 calc PR F 5
H33C H 1.0923 -0.4822 -0.2319 0.180 Uiso 0.58(3) 1 calc PR F 5
C33' C 1.030(2) -0.4809(19) -0.2114(10) 0.099(10) Uiso 0.42(3) 1 d P F 6
H33D H 0.9735 -0.5228 -0.2235 0.149 Uiso 0.42(3) 1 calc PR F 6
H33E H 1.0711 -0.5005 -0.2347 0.149 Uiso 0.42(3) 1 calc PR F 6
H33F H 1.0117 -0.4267 -0.2188 0.149 Uiso 0.42(3) 1 calc PR F 6
C34 C 0.7649(4) -0.2426(4) 0.0212(3) 0.0528(16) Uani 1 1 d . . .
C35 C 0.7244(5) -0.3198(6) 0.0245(5) 0.106(3) Uani 1 1 d . . .
H35A H 0.7599 -0.3650 0.0293 0.127 Uiso 1 1 calc R . .
C36 C 0.6303(9) -0.3294(9) 0.0205(6) 0.141(4) Uiso 1 1 d . . .
H36A H 0.6008 -0.3818 0.0225 0.169 Uiso 1 1 calc R . .
C37 C 0.5795(7) -0.2630(9) 0.0138(6) 0.131(4) Uani 1 1 d . . .
H37A H 0.5147 -0.2716 0.0093 0.158 Uiso 1 1 calc R . .
C38 C 0.6192(6) -0.1860(8) 0.0133(5) 0.109(3) Uani 1 1 d . . .
H38A H 0.5840 -0.1403 0.0104 0.131 Uiso 1 1 calc R . .
C39 C 0.7127(5) -0.1762(5) 0.0173(3) 0.075(2) Uani 1 1 d . . .
H39A H 0.7420 -0.1226 0.0174 0.090 Uiso 1 1 calc R . .
C40 C 0.8037(4) 0.1468(4) 0.1027(3) 0.0500(16) Uani 1 1 d . . .
C41 C 0.7453(5) 0.0865(6) 0.1116(4) 0.085(3) Uani 1 1 d . . .
H41A H 0.7659 0.0344 0.1175 0.102 Uiso 1 1 calc R . .
C42 C 0.6548(6) 0.1005(8) 0.1123(6) 0.136(4) Uani 1 1 d . . .
H42A H 0.6147 0.0581 0.1187 0.164 Uiso 1 1 calc R . .
C43 C 0.6252(9) 0.1742(9) 0.1038(6) 0.113(4) Uiso 0.90 1 d P . .
H43A H 0.5640 0.1834 0.1041 0.135 Uiso 0.59 1 calc PR . .
C44 C 0.6813(8) 0.2347(7) 0.0951(6) 0.135(4) Uani 1 1 d . . .
H44A H 0.6597 0.2867 0.0899 0.162 Uiso 1 1 calc R . .
C45 C 0.7733(6) 0.2217(5) 0.0933(4) 0.089(3) Uani 1 1 d . . .
H45A H 0.8124 0.2639 0.0859 0.106 Uiso 1 1 calc R . .
C46 C 1.3013(4) -0.0215(4) 0.4575(2) 0.0467(15) Uani 1 1 d . . .
C47 C 1.2647(5) -0.0654(5) 0.4907(3) 0.0630(18) Uani 1 1 d . . .
H47A H 1.2099 -0.1056 0.4715 0.076 Uiso 1 1 calc R . .
C48 C 1.3075(5) -0.0515(5) 0.5525(3) 0.073(2) Uani 1 1 d . . .
H48A H 1.2804 -0.0812 0.5751 0.088 Uiso 1 1 calc R . .
C49 C 1.3871(5) 0.0037(6) 0.5809(3) 0.072(2) Uani 1 1 d . . .
H49A H 1.4165 0.0114 0.6229 0.086 Uiso 1 1 calc R . .
C50 C 1.4242(6) 0.0480(6) 0.5485(3) 0.089(3) Uani 1 1 d . . .
H50A H 1.4798 0.0870 0.5681 0.107 Uiso 1 1 calc R . .
C51 C 1.3810(5) 0.0364(5) 0.4860(3) 0.069(2) Uani 1 1 d . . .
H51A H 1.4067 0.0681 0.4637 0.083 Uiso 1 1 calc R . .
C52 C 0.7926(4) -0.0593(4) 0.2229(3) 0.0458(15) Uani 1 1 d . . .
C53 C 0.7660(5) -0.0051(5) 0.2669(3) 0.073(2) Uani 1 1 d . . .
H53A H 0.8104 0.0389 0.2959 0.087 Uiso 1 1 calc R . .
C54 C 0.6751(6) -0.0156(8) 0.2683(4) 0.099(3) Uani 1 1 d . . .
H54A H 0.6574 0.0215 0.2982 0.119 Uiso 1 1 calc R . .
C55 C 0.6113(6) -0.0776(8) 0.2277(5) 0.098(3) Uani 1 1 d . . .
H55A H 0.5489 -0.0835 0.2290 0.118 Uiso 1 1 calc R . .
C56 C 0.6353(5) -0.1312(7) 0.1857(5) 0.102(3) Uani 1 1 d . . .
H56A H 0.5901 -0.1756 0.1578 0.123 Uiso 1 1 calc R . .
C57 C 0.7281(5) -0.1221(5) 0.1824(4) 0.074(2) Uani 1 1 d . . .
H57A H 0.7446 -0.1597 0.1521 0.089 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Mn1 O2 83.99(15) . .
O4 Mn1 O3 95.90(15) . .
O2 Mn1 O3 165.11(15) . .
O4 Mn1 O1 177.99(15) . .
O2 Mn1 O1 96.79(15) . .
O3 Mn1 O1 83.82(14) . .
O4 Mn1 O5 89.11(15) . .
O2 Mn1 O5 93.80(15) . .
O3 Mn1 O5 101.09(15) . .
O1 Mn1 O5 88.99(15) . .
O4 Mn1 Mn3 42.93(11) . .
O2 Mn1 Mn3 42.29(11) . .
O3 Mn1 Mn3 138.73(11) . .
O1 Mn1 Mn3 137.43(10) . .
O5 Mn1 Mn3 84.00(10) . .
O4 Mn1 Mn2 136.55(11) . .
O2 Mn1 Mn2 139.22(12) . .
O3 Mn1 Mn2 41.52(10) . .
O1 Mn1 Mn2 42.87(10) . .
O5 Mn1 Mn2 91.51(10) . .
Mn3 Mn1 Mn2 175.46(4) . .
O3 Mn2 O9 94.16(15) . .
O3 Mn2 O7 171.76(16) . .
O9 Mn2 O7 88.34(15) . .
O3 Mn2 O1 83.27(14) . .
O9 Mn2 O1 174.80(15) . .
O7 Mn2 O1 94.84(14) . .
O3 Mn2 O8 86.13(14) . .
O9 Mn2 O8 93.84(15) . .
O7 Mn2 O8 85.86(15) . .
O1 Mn2 O8 90.50(14) . .
O3 Mn2 O6 96.95(14) . .
O9 Mn2 O6 99.76(15) . .
O7 Mn2 O6 90.35(14) . .
O1 Mn2 O6 76.15(13) . .
O8 Mn2 O6 165.78(13) . .
O3 Mn2 Mn1 41.75(10) . .
O9 Mn2 Mn1 135.80(11) . .
O7 Mn2 Mn1 134.77(11) . .
O1 Mn2 Mn1 42.08(10) . .
O8 Mn2 Mn1 82.39(10) . .
O6 Mn2 Mn1 90.66(9) . .
O3 Mn2 Mn4 100.47(10) . .
O9 Mn2 Mn4 142.87(12) . .
O7 Mn2 Mn4 82.02(11) . .
O1 Mn2 Mn4 34.25(10) . .
O8 Mn2 Mn4 120.88(10) . .
O6 Mn2 Mn4 44.93(9) . .
Mn1 Mn2 Mn4 67.55(3) . .
O2 Mn3 O4 84.16(15) . .
O2 Mn3 O11 93.02(17) . .
O4 Mn3 O11 176.14(17) . .
O2 Mn3 O12 177.75(17) . .
O4 Mn3 O12 93.71(17) . .
O11 Mn3 O12 89.14(18) . .
O2 Mn3 O10 89.75(16) . .
O4 Mn3 O10 89.67(16) . .
O11 Mn3 O10 92.96(18) . .
O12 Mn3 O10 89.50(18) . .
O2 Mn3 O13 94.84(15) . .
O4 Mn3 O13 75.53(14) . .
O11 Mn3 O13 102.15(16) . .
O12 Mn3 O13 85.33(16) . .
O10 Mn3 O13 163.93(16) . .
O2 Mn3 Mn1 42.78(10) . .
O4 Mn3 Mn1 42.61(11) . .
O11 Mn3 Mn1 135.09(13) . .
O12 Mn3 Mn1 134.98(13) . .
O10 Mn3 Mn1 81.59(12) . .
O13 Mn3 Mn1 91.33(9) . .
O2 Mn3 Mn8 100.44(11) . .
O4 Mn3 Mn8 34.54(11) . .
O11 Mn3 Mn8 144.28(13) . .
O12 Mn3 Mn8 78.11(13) . .
O10 Mn3 Mn8 119.78(13) . .
O13 Mn3 Mn8 44.22(9) . .
Mn1 Mn3 Mn8 68.90(3) . .
O1 Mn4 O17 93.57(15) . .
O1 Mn4 O15 171.27(16) . .
O17 Mn4 O15 94.81(16) . .
O1 Mn4 O14 87.94(14) . .
O17 Mn4 O14 171.12(15) . .
O15 Mn4 O14 84.15(16) . .
O1 Mn4 O6 78.98(13) . .
O17 Mn4 O6 94.25(13) . .
O15 Mn4 O6 97.94(15) . .
O14 Mn4 O6 94.64(13) . .
O1 Mn4 O16 88.93(14) . .
O17 Mn4 O16 76.97(13) . .
O15 Mn4 O16 95.33(15) . .
O14 Mn4 O16 94.32(13) . .
O6 Mn4 O16 164.67(14) . .
O1 Mn4 Mn2 34.66(9) . .
O17 Mn4 Mn2 107.11(11) . .
O15 Mn4 Mn2 139.08(12) . .
O14 Mn4 Mn2 78.94(10) . .
O6 Mn4 Mn2 47.48(9) . .
O16 Mn4 Mn2 122.71(10) . .
O1 Mn4 Mn5 84.29(10) . .
O17 Mn4 Mn5 33.14(10) . .
O15 Mn4 Mn5 104.11(12) . .
O14 Mn4 Mn5 138.69(10) . .
O6 Mn4 Mn5 123.24(9) . .
O16 Mn4 Mn5 45.16(9) . .
Mn2 Mn4 Mn5 113.20(3) . .
O2 Mn5 O17 89.88(15) . .
O2 Mn5 O18 177.33(17) . .
O17 Mn5 O18 92.45(16) . .
O2 Mn5 O20 89.01(16) . .
O17 Mn5 O20 174.48(16) . .
O18 Mn5 O20 88.55(17) . .
O2 Mn5 O19 94.88(16) . .
O17 Mn5 O19 98.64(14) . .
O18 Mn5 O19 86.07(16) . .
O20 Mn5 O19 86.84(15) . .
O2 Mn5 O16 92.65(15) . .
O17 Mn5 O16 77.72(14) . .
O18 Mn5 O16 86.57(15) . .
O20 Mn5 O16 96.93(15) . .
O19 Mn5 O16 171.64(15) . .
O2 Mn5 Mn4 83.60(10) . .
O17 Mn5 Mn4 32.69(10) . .
O18 Mn5 Mn4 97.67(12) . .
O20 Mn5 Mn4 141.79(12) . .
O19 Mn5 Mn4 131.04(10) . .
O16 Mn5 Mn4 46.37(9) . .
O17 Mn6 O23 178.75(17) . .
O17 Mn6 O25 94.21(16) . .
O23 Mn6 O25 85.32(17) . .
O17 Mn6 O22 93.14(15) . .
O23 Mn6 O22 87.31(16) . .
O25 Mn6 O22 172.58(16) . .
O17 Mn6 O21 94.95(16) . .
O23 Mn6 O21 86.21(17) . .
O25 Mn6 O21 89.73(18) . .
O22 Mn6 O21 90.67(16) . .
O17 Mn6 O24 93.92(15) . .
O23 Mn6 O24 85.02(16) . .
O25 Mn6 O24 99.94(17) . .
O22 Mn6 O24 78.51(14) . .
O21 Mn6 O24 166.36(16) . .
O17 Mn6 Mn9 103.75(12) . .
O23 Mn6 Mn9 75.80(13) . .
O25 Mn6 Mn9 133.50(14) . .
O22 Mn6 Mn9 42.98(11) . .
O21 Mn6 Mn9 129.88(12) . .
O24 Mn6 Mn9 37.31(9) . .
O3 Mn7 O30 91.59(14) . .
O3 Mn7 O26 90.03(14) . .
O30 Mn7 O26 172.79(16) . .
O3 Mn7 O29 176.28(17) . .
O30 Mn7 O29 90.72(16) . .
O26 Mn7 O29 87.32(15) . .
O3 Mn7 O28 91.45(15) . .
O30 Mn7 O28 95.92(15) . .
O26 Mn7 O28 91.06(15) . .
O29 Mn7 O28 91.21(17) . .
O3 Mn7 O27 92.36(15) . .
O30 Mn7 O27 79.21(15) . .
O26 Mn7 O27 93.70(15) . .
O29 Mn7 O27 85.21(17) . .
O28 Mn7 O27 173.90(14) . .
O3 Mn7 Mn8 85.92(10) . .
O30 Mn7 Mn8 34.48(11) . .
O26 Mn7 Mn8 138.78(12) . .
O29 Mn7 Mn8 94.36(12) . .
O28 Mn7 Mn8 129.99(10) . .
O27 Mn7 Mn8 45.67(10) . .
O4 Mn8 O30 92.61(15) . .
O4 Mn8 O32 173.22(18) . .
O30 Mn8 O32 94.01(17) . .
O4 Mn8 O31 88.88(16) . .
O30 Mn8 O31 175.53(17) . .
O32 Mn8 O31 84.62(19) . .
O4 Mn8 O13 81.18(15) . .
O30 Mn8 O13 94.29(15) . .
O32 Mn8 O13 96.88(17) . .
O31 Mn8 O13 90.10(16) . .
O4 Mn8 O27 86.15(15) . .
O30 Mn8 O27 79.87(15) . .
O32 Mn8 O27 96.43(17) . .
O31 Mn8 O27 96.04(17) . .
O13 Mn8 O27 165.81(15) . .
O4 Mn8 Mn3 34.79(10) . .
O30 Mn8 Mn3 107.28(11) . .
O32 Mn8 Mn3 140.60(13) . .
O31 Mn8 Mn3 76.24(13) . .
O13 Mn8 Mn3 49.88(10) . .
O27 Mn8 Mn3 119.34(11) . .
O4 Mn8 Mn7 83.10(10) . .
O30 Mn8 Mn7 34.57(10) . .
O32 Mn8 Mn7 103.22(13) . .
O31 Mn8 Mn7 141.72(13) . .
O13 Mn8 Mn7 125.11(11) . .
O27 Mn8 Mn7 46.23(10) . .
Mn3 Mn8 Mn7 113.20(3) . .
O30 Mn9 O33 93.41(17) . .
O30 Mn9 O24 93.13(15) . .
O33 Mn9 O24 172.78(16) . .
O30 Mn9 O34 172.66(16) . .
O33 Mn9 O34 83.88(18) . .
O24 Mn9 O34 89.98(16) . .
O30 Mn9 O35 96.01(17) . .
O33 Mn9 O35 86.08(19) . .
O24 Mn9 O35 90.21(17) . .
O34 Mn9 O35 90.62(18) . .
O30 Mn9 O22 90.64(15) . .
O33 Mn9 O22 103.67(17) . .
O24 Mn9 O22 79.30(14) . .
O34 Mn9 O22 83.39(16) . .
O35 Mn9 O22 167.88(16) . .
O30 Mn9 Mn6 101.59(11) . .
O33 Mn9 Mn6 137.00(15) . .
O24 Mn9 Mn6 43.97(11) . .
O34 Mn9 Mn6 76.15(13) . .
O35 Mn9 Mn6 131.08(13) . .
O22 Mn9 Mn6 37.13(9) . .
O39 Mn10 O40 97.39(16) . .
O39 Mn10 O38 91.02(16) . .
O40 Mn10 O38 88.64(15) . .
O39 Mn10 O37 93.36(16) . .
O40 Mn10 O37 91.71(14) . .
O38 Mn10 O37 175.52(15) . .
O39 Mn10 O36 101.15(15) . .
O40 Mn10 O36 161.23(15) . .
O38 Mn10 O36 88.13(14) . .
O37 Mn10 O36 90.12(13) . .
O39 Mn10 O14 165.15(14) . .
O40 Mn10 O14 97.45(14) . .
O38 Mn10 O14 89.89(14) . .
O37 Mn10 O14 85.63(13) . .
O36 Mn10 O14 64.07(12) . .
O39 Mn10 P1 132.53(12) . .
O40 Mn10 P1 130.04(12) . .
O38 Mn10 P1 91.83(11) . .
O37 Mn10 P1 84.53(10) . .
O36 Mn10 P1 31.70(9) . .
O14 Mn10 P1 32.62(9) . .
O42 Mn11 O41 89.14(18) . .
O42 Mn11 O36 93.71(16) . 2_755
O41 Mn11 O36 118.33(16) . 2_755
O42 Mn11 O43 175.72(18) . .
O41 Mn11 O43 86.58(17) . .
O36 Mn11 O43 88.29(15) 2_755 .
O42 Mn11 O44 91.82(19) . .
O41 Mn11 O44 150.63(16) . .
O36 Mn11 O44 90.90(14) 2_755 .
O43 Mn11 O44 91.93(15) . .
O42 Mn11 O26 92.48(17) . .
O41 Mn11 O26 88.35(15) . .
O36 Mn11 O26 152.66(13) 2_755 .
O43 Mn11 O26 87.44(14) . .
O44 Mn11 O26 62.29(13) . .
O42 Mn11 P2 93.81(16) . .
O41 Mn11 P2 120.18(13) . .
O36 Mn11 P2 121.03(10) 2_755 .
O43 Mn11 P2 88.38(13) . .
O44 Mn11 P2 30.47(10) . .
O26 Mn11 P2 31.86(9) . .
O7 P1 O36 113.6(2) . .
O7 P1 O14 112.0(2) . .
O36 P1 O14 104.3(2) . .
O7 P1 C34 107.8(3) . .
O36 P1 C34 110.5(3) . .
O14 P1 C34 108.6(3) . .
O7 P1 Mn10 122.90(16) . .
O36 P1 Mn10 52.16(13) . .
O14 P1 Mn10 52.62(13) . .
C34 P1 Mn10 129.2(2) . .
O44 P2 O9 112.8(2) . .
O44 P2 O26 104.2(2) . .
O9 P2 O26 113.0(2) . .
O44 P2 C40 109.3(3) . .
O9 P2 C40 106.2(3) . .
O26 P2 C40 111.4(2) . .
O44 P2 Mn11 48.43(16) . .
O9 P2 Mn11 126.49(17) . .
O26 P2 Mn11 55.85(14) . .
C40 P2 Mn11 127.0(2) . .
O19 P3 O13 113.3(2) . .
O19 P3 O24 108.0(2) . .
O13 P3 O24 111.2(2) . .
O19 P3 C46 107.5(2) . .
O13 P3 C46 108.4(3) . .
O24 P3 C46 108.2(2) . .
O28 P4 O6 114.1(2) . .
O28 P4 O22 107.1(2) . .
O6 P4 O22 110.8(2) . .
O28 P4 C52 107.4(2) . .
O6 P4 C52 108.7(3) . .
O22 P4 C52 108.5(2) . .
Mn1 O1 Mn4 122.64(17) . .
Mn1 O1 Mn2 95.05(15) . .
Mn4 O1 Mn2 111.09(16) . .
Mn5 O2 Mn3 125.37(18) . .
Mn5 O2 Mn1 128.74(19) . .
Mn3 O2 Mn1 94.92(17) . .
Mn2 O3 Mn1 96.73(15) . .
Mn2 O3 Mn7 125.44(18) . .
Mn1 O3 Mn7 124.67(17) . .
Mn8 O4 Mn1 124.82(19) . .
Mn8 O4 Mn3 110.67(17) . .
Mn1 O4 Mn3 94.46(16) . .
C1 O5 Mn1 124.7(4) . .
P4 O6 Mn4 131.8(2) . .
P4 O6 Mn2 114.8(2) . .
Mn4 O6 Mn2 87.59(12) . .
P1 O7 Mn2 131.9(2) . .
Mn2 O8 H8A 120.0 . .
Mn2 O8 H8B 120.0 . .
H8A O8 H8B 120.0 . .
P2 O9 Mn2 136.4(2) . .
C1 O10 Mn3 125.4(4) . .
C4 O11 Mn3 131.4(4) . .
C28 O12 Mn3 128.6(4) . .
P3 O13 Mn8 132.9(2) . .
P3 O13 Mn3 117.0(2) . .
Mn8 O13 Mn3 85.90(13) . .
P1 O14 Mn4 131.3(2) . .
P1 O14 Mn10 94.77(17) . .
Mn4 O14 Mn10 121.70(16) . .
C7 O15 Mn4 127.8(4) . .
C10 O16 Mn5 131.7(3) . .
C10 O16 Mn4 136.4(3) . .
Mn5 O16 Mn4 88.48(13) . .
Mn6 O17 Mn4 122.77(18) . .
Mn6 O17 Mn5 119.06(17) . .
Mn4 O17 Mn5 114.17(17) . .
C13 O18 Mn5 126.6(4) . .
P3 O19 Mn5 126.2(2) . .
C4 O20 Mn5 129.2(4) . .
C7 O21 Mn6 130.3(4) . .
P4 O22 Mn6 133.4(2) . .
P4 O22 Mn9 124.6(2) . .
Mn6 O22 Mn9 99.89(14) . .
C19 O23 Mn6 130.2(4) . .
P3 O24 Mn9 133.0(2) . .
P3 O24 Mn6 123.9(2) . .
Mn9 O24 Mn6 98.72(15) . .
C13 O25 Mn6 133.4(4) . .
P2 O26 Mn7 128.4(2) . .
P2 O26 Mn11 92.29(16) . .
Mn7 O26 Mn11 124.91(18) . .
C16 O27 Mn8 135.2(4) . .
C16 O27 Mn7 130.5(4) . .
Mn8 O27 Mn7 88.10(15) . .
P4 O28 Mn7 128.4(2) . .
C22 O29 Mn7 125.8(4) . .
Mn9 O30 Mn8 123.38(18) . .
Mn9 O30 Mn7 120.47(18) . .
Mn8 O30 Mn7 110.95(18) . .
C28 O31 Mn8 130.4(4) . .
C25 O32 Mn8 130.0(5) . .
C22 O33 Mn9 131.3(5) . .
C19 O34 Mn9 129.5(4) . .
C25 O35 Mn9 127.9(4) . .
P1 O36 Mn11 133.9(2) . 2_755
P1 O36 Mn10 96.14(17) . .
Mn11 O36 Mn10 114.03(16) 2_755 .
Mn10 O37 H37A 119.9 . .
Mn10 O37 H37B 120.1 . .
H37A O37 H37B 120.0 . .
Mn10 O38 H38A 120.2 . .
Mn10 O38 H38B 119.8 . .
H38A O38 H38B 120.0 . .
C31 O39 Mn10 131.6(4) . .
C10 O40 Mn10 131.0(3) . .
C16 O41 Mn11 138.3(4) . .
C31 O42 Mn11 147.4(4) 2_755 .
Mn11 O43 H43A 120.0 . .
Mn11 O43 H43B 120.0 . .
H43A O43 H43B 120.0 . .
P2 O44 Mn11 101.10(19) . .
O10 C1 O5 124.0(6) . .
O10 C1 C2 120.2(7) . .
O5 C1 C2 115.6(7) . .
C3 C2 C3' 76.7(16) . .
C3 C2 C1 122.7(14) . .
C3' C2 C1 115.3(16) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C3' H3D 109.5 . .
C2 C3' H3E 109.5 . .
H3D C3' H3E 109.5 . .
C2 C3' H3F 109.5 . .
H3D C3' H3F 109.5 . .
H3E C3' H3F 109.5 . .
O20 C4 O11 127.0(5) . .
O20 C4 C5 117.7(7) . .
O11 C4 C5 115.3(6) . .
C6 C5 C4 117.3(9) . .
C6 C5 H5A 108.0 . .
C4 C5 H5A 108.0 . .
C6 C5 H5B 108.0 . .
C4 C5 H5B 108.0 . .
H5A C5 H5B 107.2 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O21 C7 O15 124.3(6) . .
O21 C7 C8 119.7(6) . .
O15 C7 C8 115.9(6) . .
C9 C8 C7 114.3(8) . .
C9 C8 H8A 108.7 . .
C7 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
C7 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O40 C10 O16 121.4(5) . .
O40 C10 C11 120.1(5) . .
O16 C10 C11 118.4(5) . .
C10 C11 C12 117.0(6) . .
C10 C11 H11A 108.1 . .
C12 C11 H11A 108.1 . .
C10 C11 H11B 108.1 . .
C12 C11 H11B 108.1 . .
H11A C11 H11B 107.3 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O18 C13 O25 125.4(6) . .
O18 C13 C14 118.9(7) . .
O25 C13 C14 115.6(7) . .
C15' C14 C15 122.5(17) . .
C15' C14 C13 114.9(15) . .
C15 C14 C13 112.1(12) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C15' H15D 109.5 . .
C14 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C14 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
O41 C16 O27 121.3(5) . .
O41 C16 C17 121.6(5) . .
O27 C16 C17 116.8(5) . .
C16 C17 C18 115.4(9) . .
C16 C17 C18' 111.9(12) . .
C18 C17 C18' 40.6(12) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18' H18D 109.5 . .
C17 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
O23 C19 O34 125.9(6) . .
O23 C19 C20 116.4(7) . .
O34 C19 C20 117.7(6) . .
C21 C20 C19 114.9(6) . .
C21 C20 H20A 108.5 . .
C19 C20 H20A 108.5 . .
C21 C20 H20B 108.5 . .
C19 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O29 C22 O33 127.0(6) . .
O29 C22 C23' 118.6(10) . .
O33 C22 C23' 109.4(11) . .
O29 C22 C23 114.0(8) . .
O33 C22 C23 117.4(8) . .
C23' C22 C23 38.8(10) . .
C24 C23 C22 120.3(15) . .
C24 C23 H23C 107.3 . .
C22 C23 H23C 107.3 . .
C24 C23 H23D 107.3 . .
C22 C23 H23D 107.3 . .
H23C C23 H23D 106.9 . .
C22 C23' C24' 107(3) . .
C22 C23' H23A 110.3 . .
C24' C23' H23A 110.3 . .
C22 C23' H23B 110.3 . .
C24' C23' H23B 110.3 . .
H23A C23' H23B 108.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23' C24' H24D 109.5 . .
C23' C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C23' C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
O35 C25 O32 126.3(6) . .
O35 C25 C26 115.9(7) . .
O32 C25 C26 117.7(8) . .
C27 C26 C27' 64(2) . .
C27 C26 C25 108(2) . .
C27' C26 C25 113.5(17) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C27' H27D 109.5 . .
C26 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C26 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
O12 C28 O31 125.7(6) . .
O12 C28 C29 116.8(6) . .
O31 C28 C29 117.4(7) . .
C30 C29 C28 114.9(8) . .
C30 C29 H29A 108.6 . .
C28 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C28 C29 H29B 108.6 . .
H29A C29 H29B 107.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O42 C31 O39 123.7(6) 2_755 .
O42 C31 C32 120.6(6) 2_755 .
O39 C31 C32 115.7(6) . .
C31 C32 C33' 112.0(10) . .
C31 C32 C33 110.1(9) . .
C33' C32 C33 39.5(10) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C33' H33D 109.5 . .
C32 C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
C32 C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
C35 C34 C39 119.7(6) . .
C35 C34 P1 120.1(5) . .
C39 C34 P1 120.1(5) . .
C34 C35 C36 118.3(9) . .
C34 C35 H35A 120.9 . .
C36 C35 H35A 120.9 . .
C37 C36 C35 120.2(12) . .
C37 C36 H36A 119.9 . .
C35 C36 H36A 119.9 . .
C38 C37 C36 122.1(10) . .
C38 C37 H37A 119.0 . .
C36 C37 H37A 119.0 . .
C37 C38 C39 117.8(9) . .
C37 C38 H38A 121.1 . .
C39 C38 H38A 121.1 . .
C38 C39 C34 121.8(8) . .
C38 C39 H39A 119.1 . .
C34 C39 H39A 119.1 . .
C41 C40 C45 119.6(7) . .
C41 C40 P2 119.8(5) . .
C45 C40 P2 120.6(6) . .
C40 C41 C42 120.8(8) . .
C40 C41 H41A 119.6 . .
C42 C41 H41A 119.6 . .
C43 C42 C41 119.7(11) . .
C43 C42 H42A 120.2 . .
C41 C42 H42A 120.2 . .
C44 C43 C42 120.8(12) . .
C44 C43 H43A 119.6 . .
C42 C43 H43A 119.6 . .
C43 C44 C45 120.8(9) . .
C43 C44 H44A 119.6 . .
C45 C44 H44A 119.6 . .
C40 C45 C44 118.4(9) . .
C40 C45 H45A 120.8 . .
C44 C45 H45A 120.8 . .
C47 C46 C51 119.2(6) . .
C47 C46 P3 120.9(5) . .
C51 C46 P3 119.7(5) . .
C46 C47 C48 120.2(7) . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C49 C48 C47 121.4(7) . .
C49 C48 H48A 119.3 . .
C47 C48 H48A 119.3 . .
C48 C49 C50 119.1(6) . .
C48 C49 H49A 120.5 . .
C50 C49 H49A 120.5 . .
C49 C50 C51 120.7(8) . .
C49 C50 H50A 119.7 . .
C51 C50 H50A 119.7 . .
C46 C51 C50 119.5(7) . .
C46 C51 H51A 120.3 . .
C50 C51 H51A 120.3 . .
C57 C52 C53 118.8(6) . .
C57 C52 P4 122.2(5) . .
C53 C52 P4 119.0(5) . .
C54 C53 C52 119.9(8) . .
C54 C53 H53A 120.0 . .
C52 C53 H53A 120.0 . .
C55 C54 C53 120.9(9) . .
C55 C54 H54A 119.5 . .
C53 C54 H54A 119.5 . .
C56 C55 C54 120.4(8) . .
C56 C55 H55A 119.8 . .
C54 C55 H55A 119.8 . .
C55 C56 C57 120.4(9) . .
C55 C56 H56A 119.8 . .
C57 C56 H56A 119.8 . .
C52 C57 C56 119.5(8) . .
C52 C57 H57A 120.3 . .
C56 C57 H57A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.888(4) .
Mn1 O2 1.895(3) .
Mn1 O3 1.898(3) .
Mn1 O1 1.904(3) .
Mn1 O5 2.132(4) .
Mn1 Mn3 2.7801(11) .
Mn1 Mn2 2.8305(11) .
Mn2 O3 1.889(3) .
Mn2 O9 1.906(3) .
Mn2 O7 1.926(3) .
Mn2 O1 1.933(3) .
Mn2 O8 2.275(4) .
Mn2 O6 2.340(4) .
Mn2 Mn4 3.1714(12) .
Mn3 O2 1.878(4) .
Mn3 O4 1.899(3) .
Mn3 O11 1.932(4) .
Mn3 O12 1.950(4) .
Mn3 O10 2.181(4) .
Mn3 O13 2.388(4) .
Mn3 Mn8 3.1142(13) .
Mn4 O1 1.913(3) .
Mn4 O17 1.913(3) .
Mn4 O15 1.924(4) .
Mn4 O14 1.961(3) .
Mn4 O6 2.242(4) .
Mn4 O16 2.340(4) .
Mn4 Mn5 3.2319(12) .
Mn5 O2 1.857(4) .
Mn5 O17 1.937(3) .
Mn5 O18 1.948(4) .
Mn5 O20 1.977(4) .
Mn5 O19 2.115(4) .
Mn5 O16 2.292(4) .
Mn6 O17 1.862(3) .
Mn6 O23 1.944(4) .
Mn6 O25 1.948(4) .
Mn6 O22 1.961(4) .
Mn6 O21 2.123(5) .
Mn6 O24 2.248(4) .
Mn6 Mn9 3.1998(14) .
Mn7 O3 1.915(3) .
Mn7 O30 1.924(3) .
Mn7 O26 1.930(3) .
Mn7 O29 1.952(4) .
Mn7 O28 2.104(4) .
Mn7 O27 2.288(4) .
Mn7 Mn8 3.1667(12) .
Mn8 O4 1.887(4) .
Mn8 O30 1.919(4) .
Mn8 O32 1.930(4) .
Mn8 O31 1.965(4) .
Mn8 O13 2.177(4) .
Mn8 O27 2.266(4) .
Mn9 O30 1.862(4) .
Mn9 O33 1.960(4) .
Mn9 O24 1.962(4) .
Mn9 O34 1.965(4) .
Mn9 O35 2.131(5) .
Mn9 O22 2.214(4) .
Mn10 O39 2.100(4) .
Mn10 O40 2.117(4) .
Mn10 O38 2.182(4) .
Mn10 O37 2.201(4) .
Mn10 O36 2.282(3) .
Mn10 O14 2.291(4) .
Mn10 P1 2.8735(16) .
Mn11 O42 2.107(5) .
Mn11 O41 2.116(4) .
Mn11 O36 2.158(4) 2_755
Mn11 O43 2.192(4) .
Mn11 O44 2.241(4) .
Mn11 O26 2.434(4) .
Mn11 P2 2.9388(19) .
P1 O7 1.513(4) .
P1 O36 1.519(4) .
P1 O14 1.554(4) .
P1 C34 1.784(6) .
P2 O44 1.519(4) .
P2 O9 1.519(4) .
P2 O26 1.553(4) .
P2 C40 1.793(6) .
P3 O19 1.504(4) .
P3 O13 1.519(4) .
P3 O24 1.572(4) .
P3 C46 1.801(6) .
P4 O28 1.505(4) .
P4 O6 1.518(4) .
P4 O22 1.564(4) .
P4 C52 1.780(6) .
O5 C1 1.278(7) .
O8 H8A 0.9600 .
O8 H8B 0.9601 .
O10 C1 1.262(8) .
O11 C4 1.277(8) .
O12 C28 1.262(8) .
O15 C7 1.269(7) .
O16 C10 1.303(6) .
O18 C13 1.252(8) .
O20 C4 1.264(8) .
O21 C7 1.251(7) .
O23 C19 1.266(8) .
O25 C13 1.287(8) .
O27 C16 1.320(7) .
O29 C22 1.249(8) .
O31 C28 1.272(8) .
O32 C25 1.276(8) .
O33 C22 1.256(8) .
O34 C19 1.267(8) .
O35 C25 1.226(9) .
O36 Mn11 2.158(4) 2_755
O37 H37A 0.9601 .
O37 H37B 0.9600 .
O38 H38A 0.9601 .
O38 H38B 0.9598 .
O39 C31 1.264(7) .
O40 C10 1.263(6) .
O41 C16 1.256(7) .
O42 C31 1.226(7) 2_755
O43 H43A 0.9601 .
O43 H43B 0.9601 .
C1 C2 1.526(10) .
C2 C3 1.27(2) .
C2 C3' 1.32(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3' H3D 0.9800 .
C3' H3E 0.9800 .
C3' H3F 0.9800 .
C4 C5 1.529(9) .
C5 C6 1.443(15) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.492(9) .
C8 C9 1.489(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.483(8) .
C11 C12 1.509(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.509(10) .
C14 C15' 1.40(3) .
C14 C15 1.45(2) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16 C17 1.484(9) .
C17 C18 1.524(19) .
C17 C18' 1.56(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19 C20 1.512(9) .
C20 C21 1.502(11) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23' 1.55(2) .
C22 C23 1.554(15) .
C23 C24 1.38(3) .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C23' C24' 1.58(6) .
C23' H23A 0.9900 .
C23' H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25 C26 1.533(10) .
C26 C27 1.21(4) .
C26 C27' 1.49(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28 C29 1.509(10) .
C29 C30 1.423(14) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O42 1.226(7) 2_755
C31 C32 1.515(9) .
C32 C33' 1.53(2) .
C32 C33 1.58(2) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34 C35 1.386(10) .
C34 C39 1.388(9) .
C35 C36 1.392(14) .
C35 H35A 0.9500 .
C36 C37 1.383(14) .
C36 H36A 0.9500 .
C37 C38 1.354(14) .
C37 H37A 0.9500 .
C38 C39 1.383(11) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.364(10) .
C40 C45 1.376(9) .
C41 C42 1.405(11) .
C41 H41A 0.9500 .
C42 C43 1.347(15) .
C42 H42A 0.9500 .
C43 C44 1.341(15) .
C43 H43A 0.9500 .
C44 C45 1.431(12) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C46 C47 1.367(9) .
C46 C51 1.380(9) .
C47 C48 1.393(9) .
C47 H47A 0.9500 .
C48 C49 1.355(10) .
C48 H48A 0.9500 .
C49 C50 1.362(11) .
C49 H49A 0.9500 .
C50 C51 1.413(9) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C57 1.356(9) .
C52 C53 1.398(9) .
C53 C54 1.381(11) .
C53 H53A 0.9500 .
C54 C55 1.344(13) .
C54 H54A 0.9500 .
C55 C56 1.339(13) .
C55 H55A 0.9500 .
C56 C57 1.424(10) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
