#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:40:42 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/85/4338586.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_4338586
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Xu, Yi-Fan'
'Kang, Ling-Chen'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 A Family of Polynuclear Clusters Containing Cyano-Bridged T-Shaped
 FeIII₃MII (M = Cu, Co, Mn) Metal Cores: Syntheses, Structures,
 and Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5073
_journal_page_last               5080
_journal_paper_doi               10.1021/ic8023524
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C156 H150 B6 Fe6 Mn2 N58 Na2 O17'
_chemical_formula_weight         3665.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.659(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.988(4)
_cell_length_b                   26.577(6)
_cell_length_c                   23.826(6)
_cell_measurement_reflns_used    1315
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.25
_cell_volume                     8854(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         17359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                12090
_reflns_number_total             17359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023524_si_002.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4338586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
B1 B 0.1756(2) 0.75149(11) 0.42313(13) 0.0373(7) Uani 1 1 d . . .
H1 H 0.171(2) 0.7882(11) 0.4202(11) 0.045 Uiso 1 1 calc . . .
B2 B 0.2619(2) 0.57020(12) 0.03022(13) 0.0375(7) Uani 1 1 d . . .
H2 H 0.261(2) 0.5846(10) -0.0076(12) 0.045 Uiso 1 1 calc . . .
B3 B -0.1764(2) 0.23649(11) 0.25141(12) 0.0334(6) Uani 1 1 d . . .
H3 H -0.171(2) 0.1998(10) 0.2491(11) 0.040 Uiso 1 1 calc . . .
C1 C 0.30257(18) 0.59622(9) 0.44012(11) 0.0369(6) Uani 1 1 d . . .
C2 C 0.14250(19) 0.58810(9) 0.37873(11) 0.0354(6) Uani 1 1 d . . .
C3 C 0.13424(19) 0.59645(9) 0.48901(11) 0.0356(6) Uani 1 1 d . . .
C4 C 0.1603(2) 0.51680(10) 0.19694(11) 0.0398(6) Uani 1 1 d . . .
C5 C 0.3069(2) 0.45925(10) 0.16910(11) 0.0390(6) Uani 1 1 d . . .
C6 C 0.3365(2) 0.55107(11) 0.21321(12) 0.0460(7) Uani 1 1 d . . .
C7 C -0.09483(19) 0.40156(9) 0.26918(11) 0.0391(6) Uani 1 1 d . . .
C8 C -0.24939(19) 0.39617(9) 0.20271(11) 0.0367(6) Uani 1 1 d . . .
C9 C -0.2633(2) 0.39063(10) 0.31062(12) 0.0445(7) Uani 1 1 d . . .
C10 C 0.29574(19) 0.66594(11) 0.32834(10) 0.0386(6) Uani 1 1 d . . .
H10 H 0.3126 0.6336 0.3176 0.046 Uiso 1 1 calc R . .
C11 C 0.31754(19) 0.71107(10) 0.29902(11) 0.0397(6) Uani 1 1 d . . .
C12 C 0.3699(2) 0.72016(11) 0.25045(11) 0.0436(7) Uani 1 1 d . . .
H12 H 0.3967 0.6946 0.2293 0.052 Uiso 1 1 calc R . .
C13 C 0.3780(2) 0.77267(12) 0.23662(13) 0.0503(7) Uani 1 1 d . . .
H13 H 0.4115 0.7815 0.2049 0.060 Uiso 1 1 calc R . .
C14 C 0.3393(2) 0.80985(11) 0.26742(12) 0.0439(7) Uani 1 1 d . . .
H14 H 0.3477 0.8431 0.2566 0.053 Uiso 1 1 calc R . .
C15 C 0.28699(19) 0.79938(10) 0.31511(12) 0.0411(6) Uani 1 1 d . . .
H15 H 0.2593 0.8249 0.3359 0.049 Uiso 1 1 calc R . .
C16 C 0.27827(18) 0.74945(9) 0.33000(11) 0.0360(6) Uani 1 1 d . . .
C17 C 0.28199(17) 0.67919(9) 0.53886(10) 0.0321(5) Uani 1 1 d . . .
H17 H 0.2990 0.6488 0.5556 0.039 Uiso 1 1 calc R . .
C18 C 0.29940(19) 0.72876(10) 0.56167(11) 0.0383(6) Uani 1 1 d . . .
C19 C 0.3446(2) 0.74626(11) 0.61055(11) 0.0428(7) Uani 1 1 d . . .
H19 H 0.3691 0.7239 0.6373 0.051 Uiso 1 1 calc R . .
C20 C 0.3521(2) 0.79634(11) 0.61840(12) 0.0453(7) Uani 1 1 d . . .
H20 H 0.3850 0.8084 0.6501 0.054 Uiso 1 1 calc R . .
C21 C 0.3103(2) 0.83170(11) 0.57868(11) 0.0436(7) Uani 1 1 d . . .
H21 H 0.3145 0.8661 0.5858 0.052 Uiso 1 1 calc R . .
C22 C 0.26431(19) 0.81482(10) 0.53036(11) 0.0390(6) Uani 1 1 d . . .
H22 H 0.2365 0.8370 0.5045 0.047 Uiso 1 1 calc R . .
C23 C 0.26147(18) 0.76311(9) 0.52225(10) 0.0324(5) Uani 1 1 d . . .
C24 C -0.02017(18) 0.66242(10) 0.41848(11) 0.0370(6) Uani 1 1 d . . .
H24 H -0.0429 0.6295 0.4195 0.044 Uiso 1 1 calc R . .
C25 C -0.07749(19) 0.70516(11) 0.41233(11) 0.0412(6) Uani 1 1 d . . .
C26 C -0.17775(19) 0.71564(11) 0.40460(10) 0.0386(6) Uani 1 1 d . . .
H26 H -0.2223 0.6896 0.4030 0.046 Uiso 1 1 calc R . .
C27 C -0.20584(19) 0.76395(11) 0.39967(12) 0.0448(7) Uani 1 1 d . . .
H27 H -0.2708 0.7710 0.3957 0.054 Uiso 1 1 calc R . .
C28 C -0.1405(2) 0.80403(12) 0.40031(12) 0.0480(7) Uani 1 1 d . . .
H28 H -0.1631 0.8368 0.3967 0.058 Uiso 1 1 calc R . .
C29 C -0.0421(2) 0.79552(10) 0.40626(10) 0.0372(6) Uani 1 1 d . . .
H29 H 0.0021 0.8216 0.4055 0.045 Uiso 1 1 calc R . .
C30 C -0.01418(18) 0.74549(10) 0.41339(10) 0.0338(6) Uani 1 1 d . . .
C31 C 0.46964(17) 0.52893(9) 0.11073(11) 0.0322(5) Uani 1 1 d . . .
H31 H 0.4974 0.5158 0.1435 0.039 Uiso 1 1 calc R . .
C32 C 0.5203(2) 0.54430(10) 0.06223(12) 0.0410(6) Uani 1 1 d . . .
C33 C 0.6165(2) 0.54638(10) 0.04928(12) 0.0406(6) Uani 1 1 d . . .
H33 H 0.6630 0.5347 0.0747 0.049 Uiso 1 1 calc R . .
C34 C 0.6417(2) 0.56592(9) -0.00132(12) 0.0435(7) Uani 1 1 d . . .
H34 H 0.7057 0.5688 -0.0103 0.052 Uiso 1 1 calc R . .
C35 C 0.5678(2) 0.58185(9) -0.04034(13) 0.0431(7) Uani 1 1 d . . .
H35 H 0.5861 0.5934 -0.0753 0.052 Uiso 1 1 calc R . .
C36 C 0.46952(19) 0.58127(9) -0.02934(11) 0.0355(6) Uani 1 1 d . . .
H36 H 0.4229 0.5928 -0.0548 0.043 Uiso 1 1 calc R . .
C37 C 0.44777(19) 0.56121(9) 0.02490(11) 0.0355(6) Uani 1 1 d . . .
C38 C 0.13544(17) 0.45970(9) 0.07500(10) 0.0323(5) Uani 1 1 d . . .
H38 H 0.1186 0.4375 0.1032 0.039 Uiso 1 1 calc R . .
C39 C 0.10405(17) 0.45691(9) 0.01873(11) 0.0327(5) Uani 1 1 d . . .
C40 C 0.0398(2) 0.42489(10) -0.01537(12) 0.0426(6) Uani 1 1 d . . .
H40 H 0.0081 0.3979 0.0006 0.051 Uiso 1 1 calc R . .
C41 C 0.02776(18) 0.43559(10) -0.07065(11) 0.0380(6) Uani 1 1 d . . .
H41 H -0.0099 0.4143 -0.0931 0.046 Uiso 1 1 calc R . .
C42 C 0.0689(2) 0.47637(11) -0.09452(13) 0.0470(7) Uani 1 1 d . . .
H42 H 0.0558 0.4821 -0.1325 0.056 Uiso 1 1 calc R . .
C43 C 0.13088(19) 0.51126(11) -0.06550(12) 0.0418(6) Uani 1 1 d . . .
H43 H 0.1586 0.5389 -0.0825 0.050 Uiso 1 1 calc R . .
C44 C 0.14513(19) 0.49907(10) -0.00854(11) 0.0386(6) Uani 1 1 d . . .
C45 C 0.1886(2) 0.63182(9) 0.15745(12) 0.0431(6) Uani 1 1 d . . .
H45 H 0.1798 0.6311 0.1960 0.052 Uiso 1 1 calc R . .
C46 C 0.1693(2) 0.67366(10) 0.12222(12) 0.0425(6) Uani 1 1 d . . .
C47 C 0.1281(2) 0.72101(10) 0.12892(12) 0.0451(7) Uani 1 1 d . . .
H47 H 0.1062 0.7310 0.1637 0.054 Uiso 1 1 calc R . .
C48 C 0.1203(2) 0.75318(11) 0.08285(12) 0.0462(7) Uani 1 1 d . . .
H48 H 0.0967 0.7856 0.0869 0.055 Uiso 1 1 calc R . .
C49 C 0.14837(19) 0.73615(10) 0.03064(12) 0.0402(6) Uani 1 1 d . . .
H49 H 0.1433 0.7581 0.0003 0.048 Uiso 1 1 calc R . .
C50 C 0.18413(19) 0.68718(9) 0.02139(11) 0.0368(6) Uani 1 1 d . . .
H50 H 0.2007 0.6759 -0.0140 0.044 Uiso 1 1 calc R . .
C51 C 0.19276(17) 0.65698(9) 0.06927(10) 0.0292(5) Uani 1 1 d . . .
C52 C -0.07039(17) 0.32875(10) 0.15857(11) 0.0360(6) Uani 1 1 d . . .
H52 H -0.0598 0.3619 0.1479 0.043 Uiso 1 1 calc R . .
C53 C -0.03366(19) 0.28666(10) 0.13132(11) 0.0379(6) Uani 1 1 d . . .
C54 C 0.02259(18) 0.27845(11) 0.08185(11) 0.0394(6) Uani 1 1 d . . .
H54 H 0.0481 0.3049 0.0616 0.047 Uiso 1 1 calc R . .
C55 C 0.0356(2) 0.22953(12) 0.06690(13) 0.0480(7) Uani 1 1 d . . .
H55 H 0.0691 0.2229 0.0346 0.058 Uiso 1 1 calc R . .
C56 C 0.00221(19) 0.18965(12) 0.09664(12) 0.0486(8) Uani 1 1 d . . .
H56 H 0.0169 0.1575 0.0842 0.058 Uiso 1 1 calc R . .
C57 C -0.05323(19) 0.19387(10) 0.14510(12) 0.0433(7) Uani 1 1 d . . .
H57 H -0.0767 0.1666 0.1649 0.052 Uiso 1 1 calc R . .
C58 C -0.06875(18) 0.24582(9) 0.16001(10) 0.0345(6) Uani 1 1 d . . .
C59 C -0.09487(18) 0.31941(10) 0.36510(11) 0.0386(6) Uani 1 1 d . . .
H59 H -0.0902 0.3512 0.3813 0.046 Uiso 1 1 calc R . .
C60 C -0.0535(2) 0.27427(11) 0.38824(11) 0.0427(6) Uani 1 1 d . . .
C61 C 0.0027(2) 0.26589(11) 0.43724(11) 0.0418(6) Uani 1 1 d . . .
H61 H 0.0177 0.2908 0.4634 0.050 Uiso 1 1 calc R . .
C62 C 0.0341(2) 0.21551(12) 0.44236(12) 0.0469(7) Uani 1 1 d . . .
H62 H 0.0720 0.2066 0.4735 0.056 Uiso 1 1 calc R . .
C63 C 0.0104(2) 0.17848(11) 0.40256(12) 0.0463(7) Uani 1 1 d . . .
H63 H 0.0356 0.1464 0.4081 0.056 Uiso 1 1 calc R . .
C64 C -0.0483(2) 0.18644(10) 0.35542(12) 0.0436(7) Uani 1 1 d . . .
H64 H -0.0650 0.1611 0.3301 0.052 Uiso 1 1 calc R . .
C65 C -0.08048(18) 0.23699(9) 0.34927(11) 0.0363(6) Uani 1 1 d . . .
C66 C -0.39470(18) 0.31006(9) 0.24159(11) 0.0349(6) Uani 1 1 d . . .
H66 H -0.4256 0.3410 0.2410 0.042 Uiso 1 1 calc R . .
C67 C -0.43989(18) 0.26366(10) 0.23553(11) 0.0366(6) Uani 1 1 d . . .
C68 C -0.5343(2) 0.24730(11) 0.22630(11) 0.0433(7) Uani 1 1 d . . .
H68 H -0.5836 0.2706 0.2218 0.052 Uiso 1 1 calc R . .
C69 C -0.5535(2) 0.19618(11) 0.22400(11) 0.0423(6) Uani 1 1 d . . .
H69 H -0.6162 0.1850 0.2191 0.051 Uiso 1 1 calc R . .
C70 C -0.4794(2) 0.16159(11) 0.22897(12) 0.0447(7) Uani 1 1 d . . .
H70 H -0.4928 0.1273 0.2271 0.054 Uiso 1 1 calc R . .
C71 C -0.3855(2) 0.17762(10) 0.23664(11) 0.0419(6) Uani 1 1 d . . .
H71 H -0.3360 0.1543 0.2397 0.050 Uiso 1 1 calc R . .
C72 C -0.36595(18) 0.22928(9) 0.23968(10) 0.0342(6) Uani 1 1 d . . .
C73 C -0.1553(3) 0.53601(13) 0.25766(14) 0.0587(8) Uani 1 1 d . . .
H73 H -0.1357 0.5278 0.2218 0.070 Uiso 1 1 calc R . .
C74 C -0.3022(3) 0.58328(14) 0.30396(14) 0.0649(9) Uani 1 1 d . . .
H74A H -0.2795 0.5745 0.3411 0.097 Uiso 1 1 calc R . .
H74B H -0.3704 0.5798 0.3015 0.097 Uiso 1 1 calc R . .
H74C H -0.2851 0.6175 0.2960 0.097 Uiso 1 1 calc R . .
C75 C -0.3263(3) 0.52722(14) 0.21685(15) 0.0702(10) Uani 1 1 d . . .
H75A H -0.3378 0.5520 0.1881 0.105 Uiso 1 1 calc R . .
H75B H -0.3855 0.5188 0.2340 0.105 Uiso 1 1 calc R . .
H75C H -0.2995 0.4976 0.2005 0.105 Uiso 1 1 calc R . .
C76 C 0.2216(3) 0.43818(14) 0.31865(14) 0.0599(8) Uani 1 1 d . . .
H76 H 0.2500 0.4604 0.2941 0.072 Uiso 1 1 calc R . .
C77 C 0.3607(2) 0.37287(11) 0.31641(13) 0.0537(8) Uani 1 1 d . . .
H77A H 0.4041 0.3655 0.3472 0.081 Uiso 1 1 calc R . .
H77B H 0.3866 0.3994 0.2941 0.081 Uiso 1 1 calc R . .
H77C H 0.3517 0.3433 0.2937 0.081 Uiso 1 1 calc R . .
C78 C 0.2110(2) 0.35558(13) 0.37588(13) 0.0585(8) Uani 1 1 d . . .
H78A H 0.1974 0.3244 0.3570 0.088 Uiso 1 1 calc R . .
H78B H 0.1521 0.3719 0.3847 0.088 Uiso 1 1 calc R . .
H78C H 0.2474 0.3491 0.4099 0.088 Uiso 1 1 calc R . .
Fe1 Fe 0.18991(3) 0.636209(13) 0.432225(16) 0.03524(9) Uani 1 1 d . . .
Fe2 Fe 0.26421(3) 0.525723(13) 0.148747(16) 0.03440(9) Uani 1 1 d . . .
Fe3 Fe -0.19506(3) 0.352724(13) 0.257906(15) 0.03505(9) Uani 1 1 d . . .
Mn1 Mn 0.04000(3) 0.493866(14) 0.309320(17) 0.03799(10) Uani 1 1 d . . .
N1 N 0.24758(15) 0.67789(7) 0.37326(9) 0.0352(5) Uani 1 1 d . . .
N2 N 0.23597(15) 0.72891(7) 0.37470(9) 0.0347(5) Uani 1 1 d . . .
N3 N 0.23707(14) 0.68517(7) 0.48936(8) 0.0322(4) Uani 1 1 d . . .
N4 N 0.22402(14) 0.73570(7) 0.47789(8) 0.0325(4) Uani 1 1 d . . .
N5 N 0.07149(15) 0.67542(7) 0.42271(9) 0.0348(5) Uani 1 1 d . . .
N6 N 0.07711(15) 0.72649(7) 0.41916(8) 0.0322(4) Uani 1 1 d . . .
N7 N 0.11001(18) 0.55727(8) 0.34964(10) 0.0446(6) Uani 1 1 d . A .
N8 N 0.37258(17) 0.57158(9) 0.44316(10) 0.0459(6) Uani 1 1 d . B .
N9 N 0.09794(19) 0.57269(10) 0.52422(11) 0.0569(7) Uani 1 1 d . . .
N10 N 0.37777(19) 0.56502(9) 0.25180(10) 0.0523(6) Uani 1 1 d . . .
N11 N 0.09842(18) 0.51036(9) 0.23047(9) 0.0455(6) Uani 1 1 d . A .
N12 N 0.33606(17) 0.41953(8) 0.17873(9) 0.0417(5) Uani 1 1 d . . .
N13 N 0.22067(15) 0.59439(8) 0.12801(8) 0.0341(5) Uani 1 1 d . . .
N14 N 0.22342(14) 0.60886(8) 0.07316(8) 0.0317(4) Uani 1 1 d . . .
N15 N 0.37555(15) 0.53650(7) 0.10127(9) 0.0342(5) Uani 1 1 d . . .
N16 N 0.36207(15) 0.55674(7) 0.04919(8) 0.0328(5) Uani 1 1 d . . .
N17 N 0.19309(14) 0.49916(7) 0.08160(8) 0.0317(4) Uani 1 1 d . . .
N18 N 0.19834(15) 0.52408(8) 0.03193(8) 0.0331(5) Uani 1 1 d . . .
N19 N -0.12194(15) 0.31504(8) 0.20137(9) 0.0354(5) Uani 1 1 d . . .
N20 N -0.12203(15) 0.26335(8) 0.20333(8) 0.0332(5) Uani 1 1 d . . .
N21 N -0.30169(14) 0.30370(7) 0.24826(9) 0.0322(4) Uani 1 1 d . . .
N22 N -0.28003(16) 0.25392(8) 0.24660(9) 0.0357(5) Uani 1 1 d . . .
N23 N -0.14069(15) 0.30874(7) 0.31718(8) 0.0322(4) Uani 1 1 d . . .
N24 N -0.13223(15) 0.25725(7) 0.30711(8) 0.0323(4) Uani 1 1 d . . .
N25 N -0.03638(17) 0.42915(8) 0.27782(9) 0.0413(5) Uani 1 1 d . A .
N26 N -0.28115(18) 0.42189(9) 0.16856(10) 0.0487(6) Uani 1 1 d . . .
N27 N -0.30615(19) 0.41247(9) 0.34350(10) 0.0538(6) Uani 1 1 d . . .
N28 N -0.2566(2) 0.54832(9) 0.26122(11) 0.0518(6) Uani 1 1 d . . .
N29 N 0.26754(18) 0.38901(9) 0.33832(10) 0.0479(6) Uani 1 1 d . . .
Na1 Na 0.48421(7) 0.51273(4) 0.42815(4) 0.0393(2) Uani 1 1 d . . .
O1 O 0.14764(15) 0.44472(7) 0.33766(8) 0.0448(5) Uani 1 1 d . A .
O3 O -0.09400(15) 0.53475(7) 0.29307(9) 0.0453(5) Uani 1 1 d . A .
O2 O -0.0327(6) 0.4704(4) 0.3904(4) 0.055(2) Uani 0.50 1 d P A 1
H2A H -0.0096 0.4429 0.4028 0.066 Uiso 0.50 1 d PR A 1
H2B H -0.0235 0.4935 0.4147 0.066 Uiso 0.50 1 d PR A 1
O4 O 0.5767(5) 0.4457(3) 0.4276(4) 0.055(2) Uani 0.50 1 d P B 1
H4A H 0.6342 0.4561 0.4299 0.067 Uiso 0.50 1 d PR B 1
H4B H 0.5682 0.4292 0.3973 0.067 Uiso 0.50 1 d PR B 1
O5 O 0.3697(4) 0.45850(19) 0.4378(3) 0.0470(15) Uani 0.50 1 d P B 1
H5A H 0.3392 0.4541 0.4677 0.056 Uiso 0.50 1 d PR B 1
H5B H 0.3598 0.4426 0.4072 0.056 Uiso 0.50 1 d PR B 1
O6 O 0.5956(8) 0.5683(5) 0.4191(5) 0.050(2) Uani 0.50 1 d P B 1
H6A H 0.5936 0.5925 0.3957 0.060 Uiso 0.50 1 d PR B 1
H6B H 0.6424 0.5617 0.4415 0.060 Uiso 0.50 1 d PR B 1
O7 O 0.4814(5) 0.51121(17) 0.3371(3) 0.0421(13) Uani 0.50 1 d P B 1
H7A H 0.4653 0.4821 0.3255 0.051 Uiso 0.50 1 d PR B 1
H7B H 0.4410 0.5327 0.3249 0.051 Uiso 0.50 1 d PR B 1
O8 O 0.522(3) 0.5563(18) 0.5164(18) 0.045(4) Uani 0.50 1 d P . 1
H8A H 0.5844 0.5717 0.5170 0.054 Uiso 0.50 1 calc PR . 1
H8B H 0.4735 0.5810 0.5256 0.054 Uiso 0.50 1 calc PR . 1
O9 O 0.2089(3) 0.39931(15) 0.49976(19) 0.0588(11) Uani 0.50 1 d P . .
H9A H 0.1595 0.4160 0.5083 0.071 Uiso 0.50 1 d PR . .
H9B H 0.2282 0.3795 0.5257 0.071 Uiso 0.50 1 d PR . .
O2' O 0.0006(6) 0.4773(4) 0.4017(4) 0.0516(18) Uani 0.50 1 d P A 2
H2C H -0.0384 0.4988 0.4142 0.062 Uiso 0.50 1 d PR A 2
H2D H -0.0246 0.4482 0.4023 0.062 Uiso 0.50 1 d PR A 2
O4' O 0.6093(5) 0.4611(3) 0.4297(3) 0.0464(17) Uani 0.50 1 d P B 2
H4C H 0.6596 0.4791 0.4303 0.056 Uiso 0.50 1 d PR B 2
H4D H 0.6081 0.4427 0.4005 0.056 Uiso 0.50 1 d PR B 2
O5' O 0.3491(5) 0.4758(2) 0.4458(2) 0.0459(14) Uani 0.50 1 d P B 2
H5C H 0.3317 0.4583 0.4175 0.055 Uiso 0.50 1 d PR B 2
H5D H 0.3065 0.4977 0.4524 0.055 Uiso 0.50 1 d PR B 2
O6' O 0.6164(7) 0.5635(5) 0.4326(4) 0.0450(18) Uani 0.50 1 d P B 2
H6C H 0.6252 0.5888 0.4116 0.054 Uiso 0.50 1 d PR B 2
H6D H 0.6546 0.5536 0.4588 0.054 Uiso 0.50 1 d PR B 2
O7' O 0.4875(5) 0.53403(17) 0.3346(3) 0.0451(14) Uani 0.50 1 d P B 2
H7C H 0.4737 0.5084 0.3147 0.054 Uiso 0.50 1 d PR B 2
H7D H 0.4471 0.5572 0.3276 0.054 Uiso 0.50 1 d PR B 2
O8' O 0.510(3) 0.5571(19) 0.5074(18) 0.048(5) Uani 0.50 1 d P . 2
H8C H 0.4597 0.5809 0.5155 0.058 Uiso 0.50 1 d PR . 2
H8D H 0.5712 0.5742 0.5075 0.058 Uiso 0.50 1 d PR . 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N4 B1 N6 108.25(19) . .
N4 B1 N2 106.91(19) . .
N6 B1 N2 106.95(18) . .
N4 B1 H1 111.5(17) . .
N6 B1 H1 111.5(17) . .
N2 B1 H1 111.5(16) . .
N16 B2 N18 110.0(2) . .
N16 B2 N14 107.25(19) . .
N18 B2 N14 107.58(17) . .
N16 B2 H2 110.6(17) . .
N18 B2 H2 110.6(17) . .
N14 B2 H2 110.6(16) . .
N22 B3 N24 108.12(17) . .
N22 B3 N20 106.71(19) . .
N24 B3 N20 105.95(17) . .
N22 B3 H3 111.9(16) . .
N24 B3 H3 111.9(16) . .
N20 B3 H3 111.9(15) . .
N8 C1 Fe1 177.8(2) . .
N7 C2 Fe1 174.7(2) . .
N9 C3 Fe1 178.3(2) . .
N11 C4 Fe2 175.6(2) . .
N12 C5 Fe2 176.0(2) . .
N10 C6 Fe2 178.2(3) . .
N25 C7 Fe3 177.2(2) . .
N26 C8 Fe3 178.6(2) . .
N27 C9 Fe3 177.9(2) . .
N1 C10 C11 108.4(2) . .
N1 C10 H10 125.8 . .
C11 C10 H10 125.8 . .
C16 C11 C12 122.4(3) . .
C16 C11 C10 105.4(2) . .
C12 C11 C10 132.1(3) . .
C11 C12 C13 113.6(3) . .
C11 C12 H12 123.2 . .
C13 C12 H12 123.2 . .
C14 C13 C12 123.3(3) . .
C14 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C13 C14 C15 121.5(3) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C16 C15 C14 116.9(3) . .
C16 C15 H15 121.5 . .
C14 C15 H15 121.5 . .
N2 C16 C15 129.5(2) . .
N2 C16 C11 108.2(2) . .
C15 C16 C11 122.2(3) . .
N3 C17 C18 107.2(2) . .
N3 C17 H17 126.4 . .
C18 C17 H17 126.4 . .
C19 C18 C23 119.8(3) . .
C19 C18 C17 133.6(3) . .
C23 C18 C17 106.6(2) . .
C20 C19 C18 118.6(3) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C21 121.5(3) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 116.7(3) . .
C21 C22 H22 121.6 . .
C23 C22 H22 121.6 . .
N4 C23 C22 129.8(2) . .
N4 C23 C18 107.36(19) . .
C22 C23 C18 122.8(2) . .
N5 C24 C25 110.3(2) . .
N5 C24 H24 124.9 . .
C25 C24 H24 124.9 . .
C30 C25 C24 105.2(2) . .
C30 C25 C26 118.2(2) . .
C24 C25 C26 136.6(3) . .
C27 C26 C25 118.5(3) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 122.3(3) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C29 C28 C27 121.1(3) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C28 116.0(3) . .
C30 C29 H29 122.0 . .
C28 C29 H29 122.0 . .
N6 C30 C25 107.9(2) . .
N6 C30 C29 128.1(2) . .
C25 C30 C29 123.8(2) . .
N15 C31 C32 109.1(2) . .
N15 C31 H31 125.5 . .
C32 C31 H31 125.5 . .
C33 C32 C37 122.2(3) . .
C33 C32 C31 134.0(3) . .
C37 C32 C31 103.7(2) . .
C34 C33 C32 119.1(3) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 118.9(3) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 124.5(3) . .
C36 C35 H35 117.8 . .
C34 C35 H35 117.8 . .
C35 C36 C37 113.9(3) . .
C35 C36 H36 123.1 . .
C37 C36 H36 123.1 . .
N16 C37 C32 109.5(2) . .
N16 C37 C36 129.1(2) . .
C32 C37 C36 121.3(2) . .
N17 C38 C39 109.1(2) . .
N17 C38 H38 125.4 . .
C39 C38 H38 125.4 . .
C38 C39 C44 106.0(2) . .
C38 C39 C40 137.0(2) . .
C44 C39 C40 116.9(2) . .
C41 C40 C39 118.3(3) . .
C41 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
C40 C41 C42 122.2(2) . .
C40 C41 H41 118.9 . .
C42 C41 H41 118.9 . .
C41 C42 C43 124.8(3) . .
C41 C42 H42 117.6 . .
C43 C42 H42 117.6 . .
C44 C43 C42 112.6(3) . .
C44 C43 H43 123.7 . .
C42 C43 H43 123.7 . .
N18 C44 C43 128.8(2) . .
N18 C44 C39 106.1(2) . .
C43 C44 C39 125.1(2) . .
N13 C45 C46 110.1(2) . .
N13 C45 H45 125.0 . .
C46 C45 H45 125.0 . .
C51 C46 C47 120.1(3) . .
C51 C46 C45 104.0(2) . .
C47 C46 C45 135.5(3) . .
C48 C47 C46 119.1(2) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C49 C48 C47 119.2(2) . .
C49 C48 H48 120.4 . .
C47 C48 H48 120.4 . .
C48 C49 C50 123.3(2) . .
C48 C49 H49 118.3 . .
C50 C49 H49 118.3 . .
C51 C50 C49 115.1(2) . .
C51 C50 H50 122.5 . .
C49 C50 H50 122.5 . .
N14 C51 C46 108.9(2) . .
N14 C51 C50 128.3(2) . .
C46 C51 C50 122.9(2) . .
N19 C52 C53 110.8(2) . .
N19 C52 H52 124.6 . .
C53 C52 H52 124.6 . .
C58 C53 C52 105.0(2) . .
C58 C53 C54 119.5(2) . .
C52 C53 C54 135.4(3) . .
C55 C54 C53 115.8(3) . .
C55 C54 H54 122.1 . .
C53 C54 H54 122.1 . .
C54 C55 C56 123.8(3) . .
C54 C55 H55 118.1 . .
C56 C55 H55 118.1 . .
C55 C56 C57 124.5(3) . .
C55 C56 H56 117.8 . .
C57 C56 H56 117.8 . .
C56 C57 C58 111.5(3) . .
C56 C57 H57 124.2 . .
C58 C57 H57 124.2 . .
N20 C58 C53 108.3(2) . .
N20 C58 C57 126.8(2) . .
C53 C58 C57 124.9(2) . .
N23 C59 C60 109.4(2) . .
N23 C59 H59 125.3 . .
C60 C59 H59 125.3 . .
C65 C60 C61 124.8(3) . .
C65 C60 C59 103.8(2) . .
C61 C60 C59 131.4(3) . .
C60 C61 C62 112.7(3) . .
C60 C61 H61 123.6 . .
C62 C61 H61 123.6 . .
C63 C62 C61 122.8(3) . .
C63 C62 H62 118.6 . .
C61 C62 H62 118.6 . .
C64 C63 C62 124.3(3) . .
C64 C63 H63 117.8 . .
C62 C63 H63 117.8 . .
C63 C64 C65 113.9(3) . .
C63 C64 H64 123.0 . .
C65 C64 H64 123.0 . .
N24 C65 C60 110.1(2) . .
N24 C65 C64 128.4(2) . .
C60 C65 C64 121.4(2) . .
N21 C66 C67 110.1(2) . .
N21 C66 H66 125.0 . .
C67 C66 H66 125.0 . .
C72 C67 C66 104.0(2) . .
C72 C67 C68 120.4(2) . .
C66 C67 C68 135.6(3) . .
C69 C68 C67 119.4(3) . .
C69 C68 H68 120.3 . .
C67 C68 H68 120.3 . .
C68 C69 C70 120.2(3) . .
C68 C69 H69 119.9 . .
C70 C69 H69 119.9 . .
C71 C70 C69 120.6(2) . .
C71 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
C70 C71 C72 119.3(2) . .
C70 C71 H71 120.3 . .
C72 C71 H71 120.3 . .
N22 C72 C67 110.11(18) . .
N22 C72 C71 129.9(2) . .
C67 C72 C71 120.0(2) . .
O3 C73 N28 130.4(3) . .
O3 C73 H73 114.8 . .
N28 C73 H73 114.8 . .
N28 C74 H74A 109.5 . .
N28 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N28 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N28 C75 H75A 109.5 . .
N28 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N28 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O1 C76 N29 112.5(3) . .
O1 C76 H76 123.7 . .
N29 C76 H76 123.7 . .
N29 C77 H77A 109.5 . .
N29 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N29 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N29 C78 H78A 109.5 . .
N29 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N29 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C3 Fe1 C1 88.52(11) . .
C3 Fe1 C2 87.79(11) . .
C1 Fe1 C2 87.86(11) . .
C3 Fe1 N5 90.89(8) . .
C1 Fe1 N5 177.95(8) . .
C2 Fe1 N5 90.16(8) . .
C3 Fe1 N1 179.72(8) . .
C1 Fe1 N1 91.69(8) . .
C2 Fe1 N1 92.39(8) . .
N5 Fe1 N1 88.90(9) . .
C3 Fe1 N3 90.64(8) . .
C1 Fe1 N3 92.33(8) . .
C2 Fe1 N3 178.41(8) . .
N5 Fe1 N3 89.64(9) . .
N1 Fe1 N3 89.18(8) . .
C4 Fe2 C5 88.28(11) . .
C4 Fe2 C6 87.44(13) . .
C5 Fe2 C6 88.19(12) . .
C4 Fe2 N15 177.50(9) . .
C5 Fe2 N15 91.93(8) . .
C6 Fe2 N15 90.08(9) . .
C4 Fe2 N13 91.76(8) . .
C5 Fe2 N13 179.74(9) . .
C6 Fe2 N13 91.55(8) . .
N15 Fe2 N13 88.02(8) . .
C4 Fe2 N17 93.92(9) . .
C5 Fe2 N17 91.21(8) . .
C6 Fe2 N17 178.50(9) . .
N15 Fe2 N17 88.57(9) . .
N13 Fe2 N17 89.04(9) . .
C9 Fe3 C8 86.34(12) . .
C9 Fe3 C7 85.85(12) . .
C8 Fe3 C7 87.81(11) . .
C9 Fe3 N23 91.83(9) . .
C8 Fe3 N23 178.17(8) . .
C7 Fe3 N23 92.04(8) . .
C9 Fe3 N19 178.08(9) . .
C8 Fe3 N19 92.33(8) . .
C7 Fe3 N19 92.71(8) . .
N23 Fe3 N19 89.50(9) . .
C9 Fe3 N21 91.98(9) . .
C8 Fe3 N21 91.99(8) . .
C7 Fe3 N21 177.83(8) . .
N23 Fe3 N21 88.09(8) . .
N19 Fe3 N21 89.46(9) . .
O1 Mn1 N11 97.07(9) . .
O1 Mn1 N25 87.64(8) . .
N11 Mn1 N25 93.24(9) . .
O1 Mn1 N7 91.77(9) . .
N11 Mn1 N7 92.95(9) . .
N25 Mn1 N7 173.80(9) . .
O1 Mn1 O3 166.23(7) . .
N11 Mn1 O3 95.21(9) . .
N25 Mn1 O3 85.47(8) . .
N7 Mn1 O3 93.79(8) . .
O1 Mn1 O2 83.8(3) . .
N11 Mn1 O2 174.46(17) . .
N25 Mn1 O2 81.30(19) . .
N7 Mn1 O2 92.50(19) . .
O3 Mn1 O2 83.4(3) . .
O1 Mn1 O2' 76.4(3) . .
N11 Mn1 O2' 170.83(19) . .
N25 Mn1 O2' 92.87(19) . .
N7 Mn1 O2' 81.00(19) . .
O3 Mn1 O2' 92.1(3) . .
O2 Mn1 O2' 14.0(2) . .
C10 N1 N2 108.85(17) . .
C10 N1 Fe1 131.98(13) . .
N2 N1 Fe1 119.11(16) . .
C16 N2 N1 109.08(17) . .
C16 N2 B1 133.13(15) . .
N1 N2 B1 117.71(17) . .
C17 N3 N4 110.35(16) . .
C17 N3 Fe1 132.07(13) . .
N4 N3 Fe1 117.58(14) . .
C23 N4 N3 108.53(16) . .
C23 N4 B1 131.89(16) . .
N3 N4 B1 119.58(15) . .
C24 N5 N6 108.16(17) . .
C24 N5 Fe1 132.79(13) . .
N6 N5 Fe1 119.05(16) . .
N5 N6 C30 108.46(17) . .
N5 N6 B1 118.84(17) . .
C30 N6 B1 132.68(16) . .
C2 N7 Mn1 169.54(18) . .
C1 N8 Na1 163.21(18) . .
C4 N11 Mn1 156.90(18) . .
C45 N13 N14 108.66(17) . .
C45 N13 Fe2 132.54(13) . .
N14 N13 Fe2 118.79(15) . .
C51 N14 N13 108.36(16) . .
C51 N14 B2 134.00(16) . .
N13 N14 B2 117.61(16) . .
C31 N15 N16 108.74(16) . .
C31 N15 Fe2 131.91(15) . .
N16 N15 Fe2 119.31(16) . .
C37 N16 N15 108.91(17) . .
C37 N16 B2 132.94(17) . .
N15 N16 B2 118.15(16) . .
C38 N17 N18 109.22(17) . .
C38 N17 Fe2 131.50(13) . .
N18 N17 Fe2 119.26(15) . .
N17 N18 C44 109.49(17) . .
N17 N18 B2 117.63(16) . .
C44 N18 B2 132.79(17) . .
C52 N19 N20 107.69(16) . .
C52 N19 Fe3 133.62(14) . .
N20 N19 Fe3 118.68(15) . .
C58 N20 N19 108.22(16) . .
C58 N20 B3 132.97(15) . .
N19 N20 B3 118.79(15) . .
C66 N21 N22 109.99(16) . .
C66 N21 Fe3 131.67(13) . .
N22 N21 Fe3 118.32(15) . .
N21 N22 C72 105.8(2) . .
N21 N22 B3 120.44(16) . .
C72 N22 B3 133.73(18) . .
C59 N23 N24 108.48(16) . .
C59 N23 Fe3 131.21(13) . .
N24 N23 Fe3 119.48(14) . .
C65 N24 N23 108.26(16) . .
C65 N24 B3 134.05(16) . .
N23 N24 B3 117.58(16) . .
C7 N25 Mn1 161.30(18) . .
C73 N28 C75 118.7(2) . .
C73 N28 C74 126.8(3) . .
C75 N28 C74 114.5(3) . .
C77 N29 C78 121.5(2) . .
C77 N29 C76 120.5(2) . .
C78 N29 C76 117.8(3) . .
O6 Na1 O7 84.6(4) . .
O6 Na1 O5 178.5(4) . .
O7 Na1 O5 95.8(3) . .
O6 Na1 O5' 163.2(4) . .
O7 Na1 O5' 101.2(2) . .
O5 Na1 O5' 15.28(13) . .
O6 Na1 O4 97.3(3) . .
O7 Na1 O4 88.4(3) . .
O5 Na1 O4 84.2(2) . .
O5' Na1 O4 98.6(2) . .
O6 Na1 O4' 81.6(3) . .
O7 Na1 O4' 89.8(3) . .
O5 Na1 O4' 99.9(2) . .
O5' Na1 O4' 113.9(2) . .
O4 Na1 O4' 15.9(2) . .
O6 Na1 N8 92.7(3) . .
O7 Na1 N8 100.36(16) . .
O5 Na1 N8 85.82(15) . .
O5' Na1 N8 70.88(14) . .
O4 Na1 N8 167.4(2) . .
O4' Na1 N8 167.9(2) . .
O6 Na1 O8' 68.1(13) . .
O7 Na1 O8' 148.1(13) . .
O5 Na1 O8' 111.1(13) . .
O5' Na1 O8' 101.1(13) . .
O4 Na1 O8' 110.5(11) . .
O4' Na1 O8' 101.7(11) . .
N8 Na1 O8' 66.2(11) . .
O6 Na1 O8 130.5(10) . 3_666
O7 Na1 O8 124.7(12) . 3_666
O5 Na1 O8 50.3(10) . 3_666
O5' Na1 O8 58.5(10) . 3_666
O4 Na1 O8 51.6(13) . 3_666
O4' Na1 O8 62.0(12) . 3_666
N8 Na1 O8 115.8(13) . 3_666
O8' Na1 O8 86.7(15) . 3_666
O6 Na1 O6' 11.0(4) . .
O7 Na1 O6' 92.8(3) . .
O5 Na1 O6' 169.6(3) . .
O5' Na1 O6' 163.6(4) . .
O4 Na1 O6' 90.2(3) . .
O4' Na1 O6' 74.3(3) . .
N8 Na1 O6' 98.4(3) . .
O8' Na1 O6' 62.7(13) . .
O8 Na1 O6' 119.5(10) 3_666 .
O6 Na1 O7' 72.6(3) . .
O7 Na1 O7' 15.47(16) . .
O5 Na1 O7' 107.5(3) . .
O5' Na1 O7' 109.9(2) . .
O4 Na1 O7' 99.5(3) . .
O4' Na1 O7' 97.5(3) . .
N8 Na1 O7' 90.93(16) . .
O8' Na1 O7' 132.7(13) . .
O8 Na1 O7' 140.1(12) 3_666 .
O6' Na1 O7' 82.0(3) . .
O6 Na1 O8' 125.4(10) . 3_666
O7 Na1 O8' 128.5(11) . 3_666
O5 Na1 O8' 55.4(10) . 3_666
O5' Na1 O8' 62.8(10) . 3_666
O4 Na1 O8' 51.1(12) . 3_666
O4' Na1 O8' 60.1(12) . 3_666
N8 Na1 O8' 116.5(12) . 3_666
O8' Na1 O8' 82.3(18) . 3_666
O8 Na1 O8' 5.5(18) 3_666 3_666
O6' Na1 O8' 114.4(10) . 3_666
O7' Na1 O8' 143.7(11) . 3_666
O6 Na1 H4A 79.2 . .
O7 Na1 H4A 89.8 . .
O5 Na1 H4A 102.3 . .
O5' Na1 H4A 116.3 . .
O4 Na1 H4A 18.4 . .
O4' Na1 H4A 2.4 . .
N8 Na1 H4A 166.4 . .
O8' Na1 H4A 100.5 . .
O8 Na1 H4A 63.9 3_666 .
O6' Na1 H4A 71.8 . .
O7' Na1 H4A 96.9 . .
O8' Na1 H4A 61.9 3_666 .
O6 Na1 H4B 102.7 . .
O7 Na1 H4B 72.5 . .
O5 Na1 H4B 78.8 . .
O5' Na1 H4B 94.1 . .
O4 Na1 H4B 17.6 . .
O4' Na1 H4B 28.9 . .
N8 Na1 H4B 162.1 . .
O8' Na1 H4B 128.1 . .
O8 Na1 H4B 60.1 3_666 .
O6' Na1 H4B 98.3 . .
O7' Na1 H4B 85.1 . .
O8' Na1 H4B 61.3 3_666 .
H4A Na1 H4B 30.9 . .
O6 Na1 H5B 162.8 . .
O7 Na1 H5B 78.5 . .
O5 Na1 H5B 18.0 . .
O5' Na1 H5B 29.8 . .
O4 Na1 H5B 78.9 . .
O4' Na1 H5B 94.8 . .
N8 Na1 H5B 93.8 . .
O8' Na1 H5B 129.1 . .
O8 Na1 H5B 59.6 3_666 .
O6' Na1 H5B 166.2 . .
O7' Na1 H5B 91.3 . .
O8' Na1 H5B 65.0 3_666 .
H4A Na1 H5B 97.1 . .
H4B Na1 H5B 68.9 . .
O6 Na1 H6B 18.1 . .
O7 Na1 H6B 97.1 . .
O5 Na1 H6B 162.7 . .
O5' Na1 H6B 161.5 . .
O4 Na1 H6B 84.6 . .
O4' Na1 H6B 68.7 . .
N8 Na1 H6B 103.1 . .
O8' Na1 H6B 61.0 . .
O8 Na1 H6B 112.5 3_666 .
O6' Na1 H6B 7.1 . .
O7' Na1 H6B 87.4 . .
O8' Na1 H6B 107.3 3_666 .
H4A Na1 H6B 66.3 . .
H4B Na1 H6B 94.1 . .
H5B Na1 H6B 163.1 . .
O6 Na1 H7A 100.1 . .
O7 Na1 H7A 18.0 . .
O5 Na1 H7A 80.5 . .
O5' Na1 H7A 88.6 . .
O4 Na1 H7A 77.5 . .
O4' Na1 H7A 83.1 . .
N8 Na1 H7A 108.5 . .
O8' Na1 H7A 166.1 . .
O8 Na1 H7A 107.0 3_666 .
O6' Na1 H7A 106.9 . .
O7' Na1 H7A 33.4 . .
O8' Na1 H7A 111.2 3_666 .
H4A Na1 H7A 83.8 . .
H4B Na1 H7A 60.2 . .
H5B Na1 H7A 62.7 . .
H6B Na1 H7A 109.8 . .
O6 Na1 H7B 85.1 . .
O7 Na1 H7B 18.2 . .
O5 Na1 H7B 94.8 . .
O5' Na1 H7B 95.6 . .
O4 Na1 H7B 106.4 . .
O4' Na1 H7B 107.9 . .
N8 Na1 H7B 82.1 . .
O8' Na1 H7B 136.4 . .
O8 Na1 H7B 135.6 3_666 .
O6' Na1 H7B 95.2 . .
O7' Na1 H7B 14.9 . .
O8' Na1 H7B 140.5 3_666 .
H4A Na1 H7B 107.7 . .
H4B Na1 H7B 90.1 . .
H5B Na1 H7B 80.0 . .
H6B Na1 H7B 101.0 . .
H7A Na1 H7B 31.2 . .
O6 Na1 H4C 63.7 . .
O7 Na1 H4C 90.2 . .
O5 Na1 H4C 117.8 . .
O5' Na1 H4C 131.4 . .
O4 Na1 H4C 34.0 . .
O4' Na1 H4C 18.1 . .
N8 Na1 H4C 153.2 . .
O8' Na1 H4C 92.0 . .
O8 Na1 H4C 76.1 3_666 .
O6' Na1 H4C 56.2 . .
O7' Na1 H4C 93.4 . .
O8' Na1 H4C 73.1 3_666 .
H4A Na1 H4C 15.6 . .
H4B Na1 H4C 44.6 . .
H5B Na1 H4C 112.5 . .
H6B Na1 H4C 50.8 . .
H7A Na1 H4C 88.9 . .
H7B Na1 H4C 106.5 . .
O6 Na1 H4D 88.7 . .
O7 Na1 H4D 74.4 . .
O5 Na1 H4D 92.9 . .
O5' Na1 H4D 108.1 . .
O4 Na1 H4D 15.8 . .
O4' Na1 H4D 17.6 . .
N8 Na1 H4D 174.4 . .
O8' Na1 H4D 119.3 . .
O8 Na1 H4D 67.0 3_666 .
O6' Na1 H4D 83.8 . .
O7' Na1 H4D 84.3 . .
O8' Na1 H4D 66.8 3_666 .
H4A Na1 H4D 18.8 . .
H4B Na1 H4D 14.6 . .
H5B Na1 H4D 83.5 . .
H6B Na1 H4D 79.6 . .
H7A Na1 H4D 65.9 . .
H7B Na1 H4D 92.6 . .
H4C Na1 H4D 30.7 . .
O6 Na1 H5C 165.5 . .
O7 Na1 H5C 84.3 . .
O5 Na1 H5C 13.9 . .
O5' Na1 H5C 18.1 . .
O4 Na1 H5C 91.7 . .
O4' Na1 H5C 107.7 . .
N8 Na1 H5C 80.2 . .
O8' Na1 H5C 119.2 . .
O8 Na1 H5C 63.9 3_666 .
O6' Na1 H5C 176.5 . .
O7' Na1 H5C 94.7 . .
O8' Na1 H5C 69.1 3_666 .
H4A Na1 H5C 110.1 . .
H4B Na1 H5C 82.7 . .
H5B Na1 H5C 14.0 . .
H6B Na1 H5C 176.1 . .
H7A Na1 H5C 70.7 . .
H7B Na1 H5C 81.4 . .
H4C Na1 H5C 125.6 . .
H4D Na1 H5C 97.3 . .
O6 Na1 H5D 145.5 . .
O7 Na1 H5D 103.3 . .
O5 Na1 H5D 33.0 . .
O5' Na1 H5D 17.9 . .
O4 Na1 H5D 116.3 . .
O4' Na1 H5D 131.2 . .
N8 Na1 H5D 53.0 . .
O8' Na1 H5D 91.5 . .
O8 Na1 H5D 72.3 3_666 .
O6' Na1 H5D 149.0 . .
O7' Na1 H5D 107.4 . .
O8' Na1 H5D 75.8 3_666 .
H4A Na1 H5D 133.5 . .
H4B Na1 H5D 111.7 . .
H5B Na1 H5D 44.8 . .
H6B Na1 H5D 150.8 . .
H7A Na1 H5D 95.1 . .
H7B Na1 H5D 92.5 . .
H4C Na1 H5D 147.9 . .
H4D Na1 H5D 125.9 . .
H5C Na1 H5D 31.1 . .
C76 O1 Mn1 127.8(2) . .
C73 O3 Mn1 137.5(2) . .
Mn1 O2 H2A 110.7 . .
Mn1 O2 H2B 108.4 . .
H2A O2 H2B 109.5 . .
Mn1 O2 H2C 109.6 . .
H2A O2 H2C 121.0 . .
H2B O2 H2C 14.9 . .
Mn1 O2 H2D 121.7 . .
H2A O2 H2D 13.0 . .
H2B O2 H2D 109.2 . .
H2C O2 H2D 118.0 . .
Na1 O4 H4A 106.8 . .
Na1 O4 H4B 110.8 . .
H4A O4 H4B 109.5 . .
Na1 O4 H4C 88.5 . .
H4A O4 H4C 18.4 . .
H4B O4 H4C 116.4 . .
Na1 O4 H4D 115.1 . .
H4A O4 H4D 62.7 . .
H4B O4 H4D 47.7 . .
H4C O4 H4D 68.9 . .
Na1 O5 H5A 124.7 . .
Na1 O5 H5B 110.0 . .
H5A O5 H5B 125.3 . .
Na1 O5 H5C 118.5 . .
H5A O5 H5C 100.7 . .
H5B O5 H5C 46.5 . .
Na1 O5 H5D 90.3 . .
H5A O5 H5D 64.0 . .
H5B O5 H5D 119.3 . .
H5C O5 H5D 73.2 . .
Na1 O6 H6A 124.8 . .
Na1 O6 H6B 109.9 . .
H6A O6 H6B 125.3 . .
Na1 O6 H6C 167.4 . .
H6A O6 H6C 42.6 . .
H6B O6 H6C 82.7 . .
Na1 O6 H6D 99.6 . .
H6A O6 H6D 135.6 . .
H6B O6 H6D 11.2 . .
H6C O6 H6D 93.0 . .
Na1 O7 H7A 109.9 . .
Na1 O7 H7B 108.8 . .
H7A O7 H7B 109.5 . .
Na1 O7 H7C 167.5 . .
H7A O7 H7C 60.9 . .
H7B O7 H7C 69.4 . .
Na1 O7 H7D 98.6 . .
H7A O7 H7D 133.6 . .
H7B O7 H7D 24.5 . .
H7C O7 H7D 84.3 . .
Na1 O8 Na1 96.2(17) 3_666 .
Na1 O8 H8A 112.5 3_666 .
Na1 O8 H8A 112.5 . .
Na1 O8 H8B 112.5 3_666 .
Na1 O8 H8B 112.5 . .
H8A O8 H8B 110.0 . .
Na1 O8 H8C 117.4 3_666 .
Na1 O8 H8C 96.8 . .
H8A O8 H8C 117.8 . .
H8B O8 H8C 15.8 . .
Na1 O8 H8D 128.7 3_666 .
Na1 O8 H8D 101.5 . .
H8A O8 H8D 17.4 . .
H8B O8 H8D 104.2 . .
H8C O8 H8D 107.7 . .
H9A O9 H9B 113.1 . .
Mn1 O2' H2A 104.8 . .
Mn1 O2' H2B 118.7 . .
H2A O2' H2B 124.8 . .
Mn1 O2' H2C 112.1 . .
H2A O2' H2C 123.4 . .
H2B O2' H2C 10.1 . .
Mn1 O2' H2D 107.3 . .
H2A O2' H2D 15.6 . .
H2B O2' H2D 112.4 . .
H2C O2' H2D 109.5 . .
Na1 O4' H4A 162.8 . .
Na1 O4' H4B 93.4 . .
H4A O4' H4B 100.0 . .
Na1 O4' H4C 107.8 . .
H4A O4' H4C 55.0 . .
H4B O4' H4C 138.0 . .
Na1 O4' H4D 110.2 . .
H4A O4' H4D 78.4 . .
H4B O4' H4D 28.7 . .
H4C O4' H4D 109.5 . .
Na1 O5' H5A 128.6 . .
Na1 O5' H5B 92.9 . .
H5A O5' H5B 89.8 . .
Na1 O5' H5C 108.9 . .
H5A O5' H5C 94.1 . .
H5B O5' H5C 24.9 . .
Na1 O5' H5D 110.1 . .
H5A O5' H5D 103.9 . .
H5B O5' H5D 134.1 . .
H5C O5' H5D 109.4 . .
Na1 O6' H6A 98.4 . .
Na1 O6' H6B 130.3 . .
H6A O6' H6B 130.4 . .
Na1 O6' H6C 124.7 . .
H6A O6' H6C 26.3 . .
H6B O6' H6C 104.3 . .
Na1 O6' H6D 110.0 . .
H6A O6' H6D 151.5 . .
H6B O6' H6D 22.5 . .
H6C O6' H6D 125.3 . .
Na1 O7' H7A 84.2 . .
Na1 O7' H7B 105.6 . .
H7A O7' H7B 72.5 . .
Na1 O7' H7C 109.5 . .
H7A O7' H7C 25.3 . .
H7B O7' H7C 64.7 . .
Na1 O7' H7D 109.7 . .
H7A O7' H7D 122.0 . .
H7B O7' H7D 49.5 . .
H7C O7' H7D 109.5 . .
Na1 O8' Na1 97.7(18) . 3_666
Na1 O8' H8C 114.2 . .
Na1 O8' H8C 112.9 3_666 .
Na1 O8' H8D 111.6 . .
Na1 O8' H8D 110.3 3_666 .
H8C O8' H8D 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N4 1.512(3) .
B1 N6 1.529(3) .
B1 N2 1.569(3) .
B1 H1 0.98(3) .
B2 N16 1.503(3) .
B2 N18 1.515(3) .
B2 N14 1.557(3) .
B2 H2 0.98(3) .
B3 N22 1.524(3) .
B3 N24 1.549(3) .
B3 N20 1.565(3) .
B3 H3 0.98(3) .
C1 N8 1.178(3) .
C1 Fe1 1.906(3) .
C2 N7 1.157(2) .
C2 Fe1 1.911(2) .
C3 N9 1.177(3) .
C3 Fe1 1.901(3) .
C4 N11 1.207(3) .
C4 Fe2 1.893(3) .
C5 N12 1.153(3) .
C5 Fe2 1.922(3) .
C6 N10 1.134(3) .
C6 Fe2 1.935(3) .
C7 N25 1.113(2) .
C7 Fe3 1.924(3) .
C8 N26 1.143(3) .
C8 Fe3 1.893(3) .
C9 N27 1.156(3) .
C9 Fe3 1.890(3) .
C10 N1 1.320(3) .
C10 C11 1.426(4) .
C10 H10 0.9300 .
C11 C16 1.382(4) .
C11 C12 1.408(3) .
C12 C13 1.439(4) .
C12 H12 0.9300 .
C13 C14 1.353(4) .
C13 H13 0.9300 .
C14 C15 1.397(4) .
C14 H14 0.9300 .
C15 C16 1.380(3) .
C15 H15 0.9300 .
C16 N2 1.349(3) .
C17 N3 1.330(2) .
C17 C18 1.443(4) .
C17 H17 0.9300 .
C18 C19 1.389(4) .
C18 C23 1.403(4) .
C19 C20 1.348(4) .
C19 H19 0.9300 .
C20 C21 1.445(4) .
C20 H20 0.9300 .
C21 C22 1.378(4) .
C21 H21 0.9300 .
C22 C23 1.388(3) .
C22 H22 0.9300 .
C23 N4 1.375(2) .
C24 N5 1.329(3) .
C24 C25 1.396(4) .
C24 H24 0.9300 .
C25 C30 1.390(4) .
C25 C26 1.436(4) .
C26 C27 1.347(4) .
C26 H26 0.9300 .
C27 C28 1.403(4) .
C27 H27 0.9300 .
C28 C29 1.398(4) .
C28 H28 0.9300 .
C29 C30 1.395(4) .
C29 H29 0.9300 .
C30 N6 1.376(2) .
C31 N15 1.344(2) .
C31 C32 1.432(4) .
C31 H31 0.9300 .
C32 C33 1.390(4) .
C32 C37 1.403(4) .
C33 C34 1.368(4) .
C33 H33 0.9300 .
C34 C35 1.434(4) .
C34 H34 0.9300 .
C35 C36 1.407(4) .
C35 H35 0.9300 .
C36 C37 1.439(3) .
C36 H36 0.9300 .
C37 N16 1.351(2) .
C38 N17 1.329(2) .
C38 C39 1.401(4) .
C38 H38 0.9300 .
C39 C44 1.425(4) .
C39 C40 1.466(4) .
C40 C41 1.353(4) .
C40 H40 0.9300 .
C41 C42 1.359(4) .
C41 H41 0.9300 .
C42 C43 1.434(4) .
C42 H42 0.9300 .
C43 C44 1.404(4) .
C43 H43 0.9300 .
C44 N18 1.373(3) .
C45 N13 1.304(3) .
C45 C46 1.415(4) .
C45 H45 0.9300 .
C46 C51 1.385(4) .
C46 C47 1.395(4) .
C47 C48 1.393(4) .
C47 H47 0.9300 .
C48 C49 1.391(4) .
C48 H48 0.9300 .
C49 C50 1.414(4) .
C49 H49 0.9300 .
C50 C51 1.397(3) .
C50 H50 0.9300 .
C51 N14 1.351(2) .
C52 N19 1.317(2) .
C52 C53 1.399(4) .
C52 H52 0.9300 .
C53 C58 1.380(4) .
C53 C54 1.453(4) .
C54 C55 1.362(4) .
C54 H54 0.9300 .
C55 C56 1.365(4) .
C55 H55 0.9300 .
C56 C57 1.414(4) .
C56 H56 0.9300 .
C57 C58 1.444(3) .
C57 H57 0.9300 .
C58 N20 1.372(2) .
C59 N23 1.324(3) .
C59 C60 1.435(4) .
C59 H59 0.9300 .
C60 C65 1.402(4) .
C60 C61 1.406(4) .
C61 C62 1.413(4) .
C61 H61 0.9300 .
C62 C63 1.400(4) .
C62 H62 0.9300 .
C63 C64 1.388(4) .
C63 H63 0.9300 .
C64 C65 1.423(4) .
C64 H64 0.9300 .
C65 N24 1.334(3) .
C66 N21 1.317(3) .
C66 C67 1.391(4) .
C66 H66 0.9300 .
C67 C72 1.381(3) .
C67 C68 1.401(4) .
C68 C69 1.386(4) .
C68 H68 0.9300 .
C69 C70 1.388(4) .
C69 H69 0.9300 .
C70 C71 1.388(3) .
C70 H70 0.9300 .
C71 C72 1.401(3) .
C71 H71 0.9300 .
C72 N22 1.374(3) .
C73 O3 1.186(4) .
C73 N28 1.459(4) .
C73 H73 0.9300 .
C74 N28 1.531(4) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 N28 1.524(4) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 O1 1.154(4) .
C76 N29 1.524(4) .
C76 H76 0.9300 .
C77 N29 1.481(4) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 N29 1.502(4) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
Fe1 N5 1.964(2) .
Fe1 N1 1.979(2) .
Fe1 N3 1.982(2) .
Fe2 N15 1.972(2) .
Fe2 N13 1.982(2) .
Fe2 N17 1.989(2) .
Fe3 N23 1.969(2) .
Fe3 N19 1.986(2) .
Fe3 N21 1.989(2) .
Mn1 O1 2.090(2) .
Mn1 N11 2.116(2) .
Mn1 N25 2.149(2) .
Mn1 N7 2.160(2) .
Mn1 O3 2.191(2) .
Mn1 O2 2.296(11) .
Mn1 O2' 2.326(11) .
N1 N2 1.366(3) .
N3 N4 1.382(3) .
N5 N6 1.363(3) .
N8 Na1 2.246(3) .
N13 N14 1.364(3) .
N15 N16 1.361(3) .
N17 N18 1.360(3) .
N19 N20 1.375(3) .
N21 N22 1.358(3) .
N23 N24 1.395(3) .
Na1 O6 2.163(14) .
Na1 O7 2.169(7) .
Na1 O5 2.172(6) .
Na1 O5' 2.181(7) .
Na1 O4 2.202(8) .
Na1 O4' 2.222(9) .
Na1 O8' 2.25(4) .
Na1 O8 2.26(4) 3_666
Na1 O6' 2.289(13) .
Na1 O7' 2.301(7) .
Na1 O8' 2.41(5) 3_666
Na1 H4A 2.5803 .
Na1 H4B 2.6267 .
Na1 H5B 2.5892 .
Na1 H6B 2.5792 .
Na1 H7A 2.5848 .
Na1 H7B 2.5721 .
Na1 H4C 2.6103 .
Na1 H4D 2.6391 .
Na1 H5C 2.5847 .
Na1 H5D 2.5987 .
O2 H2A 0.8499 .
O2 H2B 0.8500 .
O4 H4A 0.8500 .
O4 H4B 0.8500 .
O5 H5A 0.8500 .
O5 H5B 0.8499 .
O6 H6A 0.8499 .
O6 H6B 0.8500 .
O7 H7A 0.8499 .
O7 H7B 0.8499 .
O8 Na1 2.26(4) 3_666
O8 H8A 0.9700 .
O8 H8B 0.9700 .
O9 H9A 0.8501 .
O9 H9B 0.8499 .
O2' H2C 0.8499 .
O2' H2D 0.8499 .
O4' H4C 0.8501 .
O4' H4D 0.8497 .
O5' H5C 0.8501 .
O5' H5D 0.8500 .
O6' H6C 0.8499 .
O6' H6D 0.8499 .
O7' H7C 0.8501 .
O7' H7D 0.8499 .
O8' Na1 2.41(5) 3_666
O8' H8C 0.9700 .
O8' H8D 0.9701 .
