#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:28:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180395 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206416.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_7206416
loop_
_publ_author_name
'Berg, Nelly'
'Jones, Leigh F.'
_publ_section_title
;
 A series of alternating Na+/M3+ (M = Mn, Fe) covalent and ionic chains
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5510
_journal_paper_doi               10.1039/c1ce05406f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C67 H59 Mn2 N3 Na2 O10'
_chemical_formula_weight         1222.03
_chemical_name_common            (Na2Mn2(biphen)4(py)3(EtOH)2)n
_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                96.06(3)
_cell_angle_beta                 98.11(3)
_cell_angle_gamma                115.49(3)
_cell_formula_units_Z            2
_cell_length_a                   11.814(2)
_cell_length_b                   12.513(3)
_cell_length_c                   22.786(5)
_cell_measurement_reflns_used    5803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9409
_cell_volume                     2957.6(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega 24.00 53.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -17.3903 77.0000 30.0000 29
2 omega -9.00 39.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 -90.0000 48
3 omega -48.00 50.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 -77.0000 30.0000 98
4 omega -50.00 50.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 -77.0000 -60.0000 100
5 omega -6.00 86.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 150.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0239606000
_diffrn_orient_matrix_UB_12      -0.0424771000
_diffrn_orient_matrix_UB_13      -0.0053608000
_diffrn_orient_matrix_UB_21      -0.0631644000
_diffrn_orient_matrix_UB_22      -0.0476428000
_diffrn_orient_matrix_UB_23      -0.0053932000
_diffrn_orient_matrix_UB_31      -0.0077219000
_diffrn_orient_matrix_UB_32      0.0033406000
_diffrn_orient_matrix_UB_33      -0.0310855000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23081
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9409
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6185
_reflns_number_total             10822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05406f.txt
_cod_data_source_block           !
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2957.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206416
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
Mn1 Mn 0.0000 0.5000 0.5000 0.0212(2) Uani 1 2 d S
Mn2 Mn 0.00252(6) 0.22875(6) 0.25636(3) 0.02607(18) Uani 1 1 d .
Mn3 Mn 0.0000 0.0000 0.0000 0.0252(2) Uani 1 2 d S
Na1 Na 0.00749(15) 0.30721(13) 0.40173(6) 0.0240(4) Uani 1 1 d .
Na2 Na -0.03411(18) 0.04105(16) 0.13347(7) 0.0403(5) Uani 1 1 d .
N1 N 0.0571(4) 0.3973(3) 0.22178(15) 0.0358(10) Uani 1 1 d .
N2 N 0.0822(4) 0.1707(3) 0.44695(16) 0.0388(10) Uani 1 1 d .
N3 N -0.1703(5) -0.1517(6) 0.1646(2) 0.090(2) Uani 1 1 d .
O1 O -0.1265(3) 0.1435(3) 0.18566(12) 0.0347(8) Uani 1 1 d .
O2 O -0.1211(2) 0.2076(2) 0.30545(11) 0.0227(6) Uani 1 1 d .
O3 O 0.1060(3) 0.1664(3) 0.22208(12) 0.0320(7) Uani 1 1 d .
O4 O 0.1266(3) 0.3103(2) 0.32790(12) 0.0236(6) Uani 1 1 d .
O5 O 0.1863(3) 0.4837(3) 0.48603(14) 0.0369(8) Uani 1 1 d D
O6 O -0.0154(3) 0.4889(2) 0.41508(11) 0.0258(7) Uani 1 1 d .
O7 O 0.0748(3) 0.6710(2) 0.51300(11) 0.0239(7) Uani 1 1 d .
O8 O -0.0612(3) -0.1453(3) -0.05659(12) 0.0365(8) Uani 1 1 d .
O9 O 0.0226(3) -0.0753(2) 0.06610(12) 0.0305(7) Uani 1 1 d .
O10 O -0.1905(3) -0.0297(4) 0.03375(15) 0.0754(13) Uani 1 1 d D
H10A H -0.1894 0.0490 0.0285 0.090 Uiso 1 1 calc RD
C1 C -0.2165(4) 0.1807(4) 0.17105(18) 0.0335(11) Uani 1 1 d .
C2 C -0.2130(5) 0.2420(5) 0.1233(2) 0.0462(13) Uani 1 1 d .
H2 H -0.1448 0.2600 0.1024 0.055 Uiso 1 1 calc R
C3 C -0.3062(5) 0.2769(5) 0.1058(2) 0.0553(15) Uani 1 1 d .
H3 H -0.3016 0.3192 0.0733 0.066 Uiso 1 1 calc R
C4 C -0.4058(5) 0.2509(5) 0.1353(2) 0.0540(15) Uani 1 1 d .
H4 H -0.4699 0.2757 0.1237 0.065 Uiso 1 1 calc R
C5 C -0.4118(5) 0.1878(4) 0.1823(2) 0.0408(12) Uani 1 1 d .
H5 H -0.4809 0.1696 0.2027 0.049 Uiso 1 1 calc R
C6 C -0.3204(4) 0.1509(4) 0.20021(18) 0.0302(10) Uani 1 1 d .
C7 C -0.3332(4) 0.0755(4) 0.24727(19) 0.0294(10) Uani 1 1 d .
C8 C -0.4472(5) -0.0288(4) 0.2424(2) 0.0444(13) Uani 1 1 d .
H8 H -0.5164 -0.0495 0.2095 0.053 Uiso 1 1 calc R
C9 C -0.4615(5) -0.1035(4) 0.2852(2) 0.0500(14) Uani 1 1 d .
H9 H -0.5404 -0.1732 0.2819 0.060 Uiso 1 1 calc R
C10 C -0.3607(4) -0.0754(4) 0.3319(2) 0.0443(13) Uani 1 1 d .
H10 H -0.3689 -0.1278 0.3601 0.053 Uiso 1 1 calc R
C11 C -0.2473(4) 0.0284(4) 0.33852(19) 0.0351(11) Uani 1 1 d .
H11 H -0.1794 0.0480 0.3719 0.042 Uiso 1 1 calc R
C12 C -0.2314(4) 0.1049(4) 0.29652(18) 0.0243(10) Uani 1 1 d .
C13 C 0.1918(4) 0.1385(4) 0.25379(18) 0.0286(11) Uani 1 1 d .
C14 C 0.1692(5) 0.0171(4) 0.24451(19) 0.0330(11) Uani 1 1 d .
H14 H 0.0933 -0.0426 0.2179 0.040 Uiso 1 1 calc R
C15 C 0.2563(5) -0.0155(4) 0.2737(2) 0.0407(12) Uani 1 1 d .
H15 H 0.2399 -0.0976 0.2671 0.049 Uiso 1 1 calc R
C16 C 0.3662(5) 0.0687(4) 0.3121(2) 0.0420(13) Uani 1 1 d .
H16 H 0.4263 0.0459 0.3319 0.050 Uiso 1 1 calc R
C17 C 0.3882(4) 0.1874(4) 0.3215(2) 0.0397(12) Uani 1 1 d .
H17 H 0.4643 0.2457 0.3484 0.048 Uiso 1 1 calc R
C18 C 0.3034(4) 0.2248(4) 0.2931(2) 0.0289(11) Uani 1 1 d .
C19 C 0.3347(4) 0.3548(4) 0.3072(2) 0.0347(12) Uani 1 1 d .
C20 C 0.4561(5) 0.4433(4) 0.3067(3) 0.0565(16) Uani 1 1 d .
H20 H 0.5164 0.4196 0.2939 0.068 Uiso 1 1 calc R
C21 C 0.4924(5) 0.5640(4) 0.3239(3) 0.0678(19) Uani 1 1 d .
H21 H 0.5761 0.6227 0.3230 0.081 Uiso 1 1 calc R
C22 C 0.4049(5) 0.5983(4) 0.3426(3) 0.0525(15) Uani 1 1 d .
H22 H 0.4290 0.6813 0.3551 0.063 Uiso 1 1 calc R
C23 C 0.2831(4) 0.5135(4) 0.3434(2) 0.0359(12) Uani 1 1 d .
H23 H 0.2238 0.5385 0.3562 0.043 Uiso 1 1 calc R
C24 C 0.2463(4) 0.3916(4) 0.32545(19) 0.0286(10) Uani 1 1 d .
C25 C 0.0068(5) 0.4715(4) 0.2361(2) 0.0500(15) Uani 1 1 d .
H25 H -0.0551 0.4489 0.2607 0.060 Uiso 1 1 calc R
C26 C 0.0409(6) 0.5788(5) 0.2166(2) 0.0694(19) Uani 1 1 d .
H26 H 0.0063 0.6313 0.2290 0.083 Uiso 1 1 calc R
C27 C 0.1256(7) 0.6090(5) 0.1790(3) 0.080(2) Uani 1 1 d .
H27 H 0.1477 0.6812 0.1634 0.096 Uiso 1 1 calc R
C28 C 0.1782(6) 0.5345(5) 0.1640(3) 0.071(2) Uani 1 1 d .
H28 H 0.2391 0.5551 0.1387 0.085 Uiso 1 1 calc R
C29 C 0.1414(5) 0.4290(4) 0.1861(2) 0.0509(15) Uani 1 1 d .
H29 H 0.1776 0.3769 0.1754 0.061 Uiso 1 1 calc R
C30 C 0.1445(5) 0.1209(4) 0.4190(2) 0.0444(13) Uani 1 1 d .
H30 H 0.1414 0.1212 0.3771 0.053 Uiso 1 1 calc R
C31 C 0.2133(5) 0.0689(4) 0.4476(2) 0.0404(12) Uani 1 1 d .
H31 H 0.2567 0.0350 0.4258 0.049 Uiso 1 1 calc R
C32 C 0.2180(5) 0.0670(4) 0.5078(2) 0.0434(13) Uani 1 1 d .
H32 H 0.2636 0.0309 0.5286 0.052 Uiso 1 1 calc R
C33 C 0.1550(5) 0.1187(4) 0.5374(2) 0.0444(13) Uani 1 1 d .
H33 H 0.1579 0.1204 0.5793 0.053 Uiso 1 1 calc R
C34 C 0.0878(5) 0.1677(4) 0.5055(2) 0.0407(13) Uani 1 1 d .
H34 H 0.0430 0.2013 0.5264 0.049 Uiso 1 1 calc R
C35 C 0.2811(7) 0.4716(6) 0.5263(3) 0.0748(18) Uiso 1 1 d .
C36A C 0.3911(13) 0.4787(13) 0.5050(7) 0.065(4) Uiso 0.40 1 d P
H36A H 0.4232 0.5475 0.4843 0.097 Uiso 0.40 1 calc PR
H36B H 0.3681 0.4043 0.4768 0.097 Uiso 0.40 1 calc PR
H36C H 0.4578 0.4893 0.5391 0.097 Uiso 0.40 1 calc PR
C36B C 0.3830(10) 0.5686(9) 0.5538(5) 0.081(3) Uiso 0.60 1 d P
H36D H 0.4337 0.6053 0.5244 0.121 Uiso 0.60 1 calc PR
H36E H 0.4345 0.5480 0.5839 0.121 Uiso 0.60 1 calc PR
H36F H 0.3579 0.6257 0.5739 0.121 Uiso 0.60 1 calc PR
H5A H 0.241(7) 0.537(7) 0.469(3) 0.16(4) Uiso 1 1 d D
C37 C 0.1797(4) 0.7304(3) 0.49044(19) 0.0242(10) Uani 1 1 d .
C38 C 0.1688(4) 0.7372(3) 0.42894(18) 0.0248(10) Uani 1 1 d .
C39 C 0.2807(5) 0.7997(4) 0.4084(2) 0.0349(12) Uani 1 1 d .
H40 H 0.2744 0.8049 0.3668 0.042 Uiso 1 1 calc R
C40 C 0.3991(5) 0.8537(4) 0.4456(2) 0.0458(13) Uani 1 1 d .
H41 H 0.4737 0.8957 0.4302 0.055 Uiso 1 1 calc R
C41 C 0.4088(5) 0.8463(4) 0.5064(2) 0.0480(13) Uani 1 1 d .
H42 H 0.4907 0.8826 0.5327 0.058 Uiso 1 1 calc R
C42 C 0.2995(4) 0.7863(4) 0.5286(2) 0.0367(12) Uani 1 1 d .
H43 H 0.3067 0.7834 0.5704 0.044 Uiso 1 1 calc R
C43 C -0.0467(4) 0.5601(4) 0.38289(18) 0.0270(10) Uani 1 1 d .
C44 C -0.1625(4) 0.5125(4) 0.34171(19) 0.0369(12) Uani 1 1 d .
H44 H -0.2207 0.4297 0.3372 0.044 Uiso 1 1 calc R
C45 C -0.1943(5) 0.5832(5) 0.3074(2) 0.0485(14) Uani 1 1 d .
H45 H -0.2745 0.5486 0.2798 0.058 Uiso 1 1 calc R
C46 C -0.1128(5) 0.7021(5) 0.3124(2) 0.0473(14) Uani 1 1 d .
H46 H -0.1361 0.7505 0.2889 0.057 Uiso 1 1 calc R
C47 C 0.0042(5) 0.7512(4) 0.35214(19) 0.0353(11) Uani 1 1 d .
H47 H 0.0615 0.8339 0.3551 0.042 Uiso 1 1 calc R
C48 C 0.0413(4) 0.6832(4) 0.38812(18) 0.0258(10) Uani 1 1 d .
C49 C -0.1736(8) -0.2666(6) 0.1451(3) 0.088(2) Uani 1 1 d .
H49 H -0.1056 -0.2649 0.1268 0.106 Uiso 1 1 calc R
C50 C -0.2602(8) -0.3734(7) 0.1499(3) 0.097(3) Uani 1 1 d .
H50 H -0.2536 -0.4437 0.1345 0.117 Uiso 1 1 calc R
C51 C -0.3589(8) -0.3836(7) 0.1768(3) 0.090(2) Uani 1 1 d .
H51 H -0.4215 -0.4590 0.1823 0.108 Uiso 1 1 calc R
C52 C -0.3621(8) -0.2771(7) 0.1956(3) 0.096(2) Uani 1 1 d .
H52 H -0.4280 -0.2748 0.2144 0.115 Uiso 1 1 calc R
C53 C -0.2658(7) -0.1750(7) 0.1860(3) 0.082(2) Uani 1 1 d .
H53 H -0.2750 -0.1049 0.1989 0.099 Uiso 1 1 calc R
C54 C -0.1443(5) -0.2540(4) -0.0459(2) 0.0383(12) Uani 1 1 d .
C55 C -0.2721(5) -0.3096(5) -0.0763(3) 0.0625(17) Uani 1 1 d .
H55 H -0.3010 -0.2720 -0.1048 0.075 Uiso 1 1 calc R
C56 C -0.3558(6) -0.4175(6) -0.0653(4) 0.088(2) Uani 1 1 d .
H56 H -0.4427 -0.4546 -0.0862 0.106 Uiso 1 1 calc R
C57 C -0.3154(6) -0.4727(5) -0.0243(4) 0.085(2) Uani 1 1 d .
H57 H -0.3748 -0.5472 -0.0164 0.102 Uiso 1 1 calc R
C58 C -0.1899(6) -0.4212(4) 0.0053(3) 0.0568(16) Uani 1 1 d .
H58 H -0.1629 -0.4614 0.0331 0.068 Uiso 1 1 calc R
C59 C -0.1009(5) -0.3108(4) -0.0045(2) 0.0375(12) Uani 1 1 d .
C60 C 0.0338(4) -0.2551(4) 0.0275(2) 0.0317(11) Uani 1 1 d .
C61 C 0.1079(5) -0.3159(4) 0.0238(2) 0.0373(12) Uani 1 1 d .
H61 H 0.0711 -0.3944 -0.0001 0.045 Uiso 1 1 calc R
C62 C 0.2345(5) -0.2642(5) 0.0544(2) 0.0474(14) Uani 1 1 d .
H62 H 0.2846 -0.3061 0.0510 0.057 Uiso 1 1 calc R
C63 C 0.2868(5) -0.1515(5) 0.0898(2) 0.0490(14) Uani 1 1 d .
H63 H 0.3733 -0.1161 0.1113 0.059 Uiso 1 1 calc R
C64 C 0.2157(5) -0.0890(4) 0.0946(2) 0.0386(12) Uani 1 1 d .
H64 H 0.2530 -0.0118 0.1199 0.046 Uiso 1 1 calc R
C65 C 0.0901(4) -0.1381(4) 0.06286(18) 0.0302(11) Uani 1 1 d .
C66 C -0.3114(5) -0.0967(7) 0.0172(3) 0.106(3) Uani 1 1 d .
H67 H -0.3229 -0.1805 0.0130 0.127 Uiso 1 1 calc R
H66 H -0.3352 -0.0846 -0.0241 0.127 Uiso 1 1 calc R
C67 C -0.4091(6) -0.0950(7) 0.0474(3) 0.095(2) Uani 1 1 d .
H70 H -0.3802 -0.0852 0.0910 0.142 Uiso 1 1 calc R
H68 H -0.4875 -0.1710 0.0330 0.142 Uiso 1 1 calc R
H69 H -0.4264 -0.0277 0.0389 0.142 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O7 Mn1 O7 180.000(1) 2_566 .
O7 Mn1 O6 91.89(11) 2_566 2_566
O7 Mn1 O6 88.11(11) . 2_566
O7 Mn1 O6 88.11(11) 2_566 .
O7 Mn1 O6 91.89(11) . .
O6 Mn1 O6 180.000(1) 2_566 .
O7 Mn1 O5 83.47(12) 2_566 .
O7 Mn1 O5 96.53(12) . .
O6 Mn1 O5 101.64(12) 2_566 .
O6 Mn1 O5 78.36(12) . .
O7 Mn1 O5 96.53(12) 2_566 2_566
O7 Mn1 O5 83.47(12) . 2_566
O6 Mn1 O5 78.36(12) 2_566 2_566
O6 Mn1 O5 101.64(12) . 2_566
O5 Mn1 O5 180.00(15) . 2_566
O7 Mn1 Na1 47.42(8) 2_566 .
O7 Mn1 Na1 132.58(8) . .
O6 Mn1 Na1 130.66(8) 2_566 .
O6 Mn1 Na1 49.34(8) . .
O5 Mn1 Na1 55.01(9) . .
O5 Mn1 Na1 124.99(9) 2_566 .
O7 Mn1 Na1 132.58(8) 2_566 2_566
O7 Mn1 Na1 47.42(8) . 2_566
O6 Mn1 Na1 49.34(8) 2_566 2_566
O6 Mn1 Na1 130.66(8) . 2_566
O5 Mn1 Na1 124.99(9) . 2_566
O5 Mn1 Na1 55.01(9) 2_566 2_566
Na1 Mn1 Na1 180.0 . 2_566
O4 Mn2 O1 178.11(11) . .
O4 Mn2 O2 85.98(11) . .
O1 Mn2 O2 92.34(12) . .
O4 Mn2 O3 93.55(12) . .
O1 Mn2 O3 87.39(13) . .
O2 Mn2 O3 147.49(11) . .
O4 Mn2 N1 90.90(13) . .
O1 Mn2 N1 90.52(14) . .
O2 Mn2 N1 111.28(12) . .
O3 Mn2 N1 101.23(12) . .
O4 Mn2 Na2 136.89(9) . .
O1 Mn2 Na2 43.92(9) . .
O2 Mn2 Na2 126.02(9) . .
O3 Mn2 Na2 43.60(10) . .
N1 Mn2 Na2 100.70(10) . .
O4 Mn2 Na1 42.63(8) . .
O1 Mn2 Na1 135.71(9) . .
O2 Mn2 Na1 43.37(9) . .
O3 Mn2 Na1 128.55(10) . .
N1 Mn2 Na1 104.06(10) . .
Na2 Mn2 Na1 155.23(4) . .
O8 Mn3 O8 180.0(2) . 2
O8 Mn3 O9 92.28(12) . .
O8 Mn3 O9 87.72(12) 2 .
O8 Mn3 O9 87.72(12) . 2
O8 Mn3 O9 92.28(12) 2 2
O9 Mn3 O9 180.0(2) . 2
O8 Mn3 O10 79.79(14) . 2
O8 Mn3 O10 100.21(14) 2 2
O9 Mn3 O10 97.93(13) . 2
O9 Mn3 O10 82.07(13) 2 2
O8 Mn3 O10 100.21(14) . .
O8 Mn3 O10 79.79(14) 2 .
O9 Mn3 O10 82.07(13) . .
O9 Mn3 O10 97.93(13) 2 .
O10 Mn3 O10 180.00(15) 2 .
O8 Mn3 Na2 129.96(9) . .
O8 Mn3 Na2 50.04(9) 2 .
O9 Mn3 Na2 48.60(9) . .
O9 Mn3 Na2 131.40(9) 2 .
O10 Mn3 Na2 127.89(10) 2 .
O10 Mn3 Na2 52.11(10) . .
O8 Mn3 Na2 50.04(9) . 2
O8 Mn3 Na2 129.96(9) 2 2
O9 Mn3 Na2 131.40(9) . 2
O9 Mn3 Na2 48.60(9) 2 2
O10 Mn3 Na2 52.11(10) 2 2
O10 Mn3 Na2 127.89(10) . 2
Na2 Mn3 Na2 180.00(7) . 2
O7 Na1 O4 169.33(12) 2_566 .
O7 Na1 O2 123.61(11) 2_566 .
O4 Na1 O2 66.94(10) . .
O7 Na1 O6 67.97(9) 2_566 .
O4 Na1 O6 109.85(10) . .
O2 Na1 O6 102.32(11) . .
O7 Na1 N2 89.20(11) 2_566 .
O4 Na1 N2 88.42(11) . .
O2 Na1 N2 108.79(13) . .
O6 Na1 N2 148.26(13) . .
O7 Na1 O5 69.74(11) 2_566 .
O4 Na1 O5 99.73(11) . .
O2 Na1 O5 158.33(11) . .
O6 Na1 O5 65.00(11) . .
N2 Na1 O5 86.97(13) . .
O7 Na1 Mn1 36.86(6) 2_566 .
O4 Na1 Mn1 136.13(9) . .
O2 Na1 Mn1 131.91(9) . .
O6 Na1 Mn1 37.03(6) . .
N2 Na1 Mn1 112.50(10) . .
O5 Na1 Mn1 47.01(7) . .
O7 Na1 Mn2 157.40(9) 2_566 .
O4 Na1 Mn2 33.06(7) . .
O2 Na1 Mn2 33.89(6) . .
O6 Na1 Mn2 108.79(8) . .
N2 Na1 Mn2 100.62(10) . .
O5 Na1 Mn2 130.55(9) . .
Mn1 Na1 Mn2 145.77(5) . .
O3 Na2 O1 68.64(11) . .
O3 Na2 O9 122.48(13) . .
O1 Na2 O9 168.81(14) . .
O3 Na2 O8 102.50(12) . 2
O1 Na2 O8 111.11(12) . 2
O9 Na2 O8 67.00(10) . 2
O3 Na2 N3 105.13(15) . .
O1 Na2 N3 91.47(18) . .
O9 Na2 N3 86.74(17) . .
O8 Na2 N3 149.26(17) 2 .
O3 Na2 O10 160.59(15) . .
O1 Na2 O10 98.16(13) . .
O9 Na2 O10 70.78(12) . .
O8 Na2 O10 68.11(12) 2 .
N3 Na2 O10 88.87(16) . .
O3 Na2 Mn3 132.82(10) . .
O1 Na2 Mn3 135.33(10) . .
O9 Na2 Mn3 37.22(7) . .
O8 Na2 Mn3 37.10(7) 2 .
N3 Na2 Mn3 112.22(15) . .
O10 Na2 Mn3 48.00(8) . .
O3 Na2 Mn2 34.57(7) . .
O1 Na2 Mn2 34.15(8) . .
O9 Na2 Mn2 157.01(11) . .
O8 Na2 Mn2 112.30(9) 2 .
N3 Na2 Mn2 98.14(15) . .
O10 Na2 Mn2 131.46(11) . .
Mn3 Na2 Mn2 149.22(6) . .
C29 N1 C25 117.9(4) . .
C29 N1 Mn2 121.1(3) . .
C25 N1 Mn2 121.0(3) . .
C34 N2 C30 116.6(4) . .
C34 N2 Na1 119.5(3) . .
C30 N2 Na1 122.1(3) . .
C53 N3 C49 105.3(6) . .
C53 N3 Na2 127.4(6) . .
C49 N3 Na2 125.2(4) . .
C1 O1 Mn2 118.1(3) . .
C1 O1 Na2 136.2(3) . .
Mn2 O1 Na2 101.93(14) . .
C12 O2 Mn2 122.1(2) . .
C12 O2 Na1 122.8(2) . .
Mn2 O2 Na1 102.74(12) . .
C13 O3 Mn2 125.1(2) . .
C13 O3 Na2 121.7(3) . .
Mn2 O3 Na2 101.83(14) . .
C24 O4 Mn2 120.0(2) . .
C24 O4 Na1 129.5(2) . .
Mn2 O4 Na1 104.31(12) . .
C35 O5 Mn1 131.8(3) . .
C35 O5 Na1 124.3(3) . .
Mn1 O5 Na1 77.99(10) . .
C35 O5 H5A 95(5) . .
Mn1 O5 H5A 119(5) . .
Na1 O5 H5A 109(5) . .
C43 O6 Mn1 124.8(2) . .
C43 O6 Na1 140.9(2) . .
Mn1 O6 Na1 93.63(11) . .
C37 O7 Mn1 118.3(2) . .
C37 O7 Na1 139.2(2) . 2_566
Mn1 O7 Na1 95.72(10) . 2_566
C54 O8 Mn3 122.4(3) . .
C54 O8 Na2 144.0(3) . 2
Mn3 O8 Na2 92.86(12) . 2
C65 O9 Mn3 118.1(2) . .
C65 O9 Na2 143.8(3) . .
Mn3 O9 Na2 94.18(12) . .
C66 O10 Mn3 138.9(4) . .
C66 O10 Na2 133.9(4) . .
Mn3 O10 Na2 79.88(12) . .
C66 O10 H10A 98.3 . .
Mn3 O10 H10A 98.3 . .
Na2 O10 H10A 98.3 . .
O1 C1 C2 120.0(4) . .
O1 C1 C6 121.2(4) . .
C2 C1 C6 118.7(4) . .
C3 C2 C1 121.3(4) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.2(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 121.8(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 118.9(4) . .
C5 C6 C7 121.2(4) . .
C1 C6 C7 119.8(4) . .
C8 C7 C12 118.6(4) . .
C8 C7 C6 119.7(4) . .
C12 C7 C6 121.7(4) . .
C7 C8 C9 121.2(4) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 119.5(4) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 120.7(4) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
O2 C12 C11 119.2(4) . .
O2 C12 C7 121.5(3) . .
C11 C12 C7 119.3(4) . .
O3 C13 C18 122.9(4) . .
O3 C13 C14 118.0(4) . .
C18 C13 C14 119.0(4) . .
C15 C14 C13 120.4(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.8(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 118.9(4) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C16 C17 C18 122.5(5) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C17 C18 C13 118.4(4) . .
C17 C18 C19 118.4(4) . .
C13 C18 C19 123.2(4) . .
C20 C19 C24 118.0(4) . .
C20 C19 C18 120.4(4) . .
C24 C19 C18 121.4(4) . .
C21 C20 C19 122.4(4) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 C21 C22 118.7(4) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 120.7(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
O4 C24 C23 119.0(4) . .
O4 C24 C19 121.3(4) . .
C23 C24 C19 119.6(4) . .
N1 C25 C26 122.7(4) . .
N1 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.5(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C29 118.7(5) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
N1 C29 C28 122.5(4) . .
N1 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
N2 C30 C31 123.6(4) . .
N2 C30 H30 118.2 . .
C31 C30 H30 118.2 . .
C32 C31 C30 118.8(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C33 118.3(4) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C34 C33 C32 119.2(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
N2 C34 C33 123.4(4) . .
N2 C34 H34 118.3 . .
C33 C34 H34 118.3 . .
C36B C35 O5 118.3(7) . .
C36B C35 C36A 68.8(8) . .
O5 C35 C36A 117.5(7) . .
C35 C36A H36A 109.5 . .
C35 C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C35 C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C35 C36B H36D 109.5 . .
C35 C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35 C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
O7 C37 C42 119.5(4) . .
O7 C37 C38 120.8(4) . .
C42 C37 C38 119.6(4) . .
C39 C38 C37 118.1(4) . .
C39 C38 C48 121.5(4) . .
C37 C38 C48 120.4(3) . .
C40 C39 C38 122.6(4) . .
C40 C39 H40 118.7 . .
C38 C39 H40 118.7 . .
C39 C40 C41 118.9(4) . .
C39 C40 H41 120.6 . .
C41 C40 H41 120.6 . .
C42 C41 C40 120.2(5) . .
C42 C41 H42 119.9 . .
C40 C41 H42 119.9 . .
C41 C42 C37 120.6(4) . .
C41 C42 H43 119.7 . .
C37 C42 H43 119.7 . .
O6 C43 C44 120.4(4) . .
O6 C43 C48 120.4(4) . .
C44 C43 C48 119.1(4) . .
C45 C44 C43 121.1(5) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C46 C45 C44 121.0(5) . .
C46 C45 H45 119.5 . .
C44 C45 H45 119.5 . .
C45 C46 C47 119.1(4) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
C46 C47 C48 122.1(5) . .
C46 C47 H47 118.9 . .
C48 C47 H47 118.9 . .
C47 C48 C43 117.5(4) . .
C47 C48 C38 121.0(4) . .
C43 C48 C38 121.5(4) . .
C50 C49 N3 127.3(7) . .
C50 C49 H49 116.4 . .
N3 C49 H49 116.4 . .
C49 C50 C51 120.1(8) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C52 115.3(7) . .
C50 C51 H51 122.4 . .
C52 C51 H51 122.4 . .
C53 C52 C51 116.6(8) . .
C53 C52 H52 121.7 . .
C51 C52 H52 121.7 . .
N3 C53 C52 135.3(8) . .
N3 C53 H53 112.3 . .
C52 C53 H53 112.3 . .
O8 C54 C55 120.2(5) . .
O8 C54 C59 120.0(4) . .
C55 C54 C59 119.8(5) . .
C56 C55 C54 120.5(6) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C57 120.4(6) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C58 C57 C56 120.3(6) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C57 C58 C59 121.2(6) . .
C57 C58 H58 119.4 . .
C59 C58 H58 119.4 . .
C58 C59 C54 117.8(5) . .
C58 C59 C60 121.3(5) . .
C54 C59 C60 120.9(4) . .
C61 C60 C65 118.8(5) . .
C61 C60 C59 121.1(4) . .
C65 C60 C59 120.2(4) . .
C62 C61 C60 121.2(5) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C63 C62 C61 119.2(5) . .
C63 C62 H62 120.4 . .
C61 C62 H62 120.4 . .
C62 C63 C64 121.0(5) . .
C62 C63 H63 119.5 . .
C64 C63 H63 119.5 . .
C63 C64 C65 120.4(5) . .
C63 C64 H64 119.8 . .
C65 C64 H64 119.8 . .
O9 C65 C64 120.2(4) . .
O9 C65 C60 120.5(4) . .
C64 C65 C60 119.3(4) . .
O10 C66 C67 127.3(6) . .
O10 C66 H67 105.5 . .
C67 C66 H67 105.5 . .
O10 C66 H66 105.5 . .
C67 C66 H66 105.5 . .
H67 C66 H66 106.1 . .
C66 C67 H70 109.5 . .
C66 C67 H68 109.5 . .
H70 C67 H68 109.5 . .
C66 C67 H69 109.5 . .
H70 C67 H69 109.5 . .
H68 C67 H69 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 1.900(3) 2_566
Mn1 O7 1.900(3) .
Mn1 O6 1.902(2) 2_566
Mn1 O6 1.902(2) .
Mn1 O5 2.358(3) .
Mn1 O5 2.358(3) 2_566
Mn1 Na1 3.1527(17) .
Mn1 Na1 3.1527(17) 2_566
Mn2 O4 1.880(3) .
Mn2 O1 1.898(3) .
Mn2 O2 1.909(2) .
Mn2 O3 1.917(3) .
Mn2 N1 2.192(3) .
Mn2 Na2 3.307(2) .
Mn2 Na1 3.3390(17) .
Mn3 O8 1.897(3) .
Mn3 O8 1.897(3) 2
Mn3 O9 1.906(3) .
Mn3 O9 1.906(3) 2
Mn3 O10 2.372(3) 2
Mn3 O10 2.372(3) .
Mn3 Na2 3.1416(17) .
Mn3 Na2 3.1416(17) 2
Na1 O7 2.333(3) 2_566
Na1 O4 2.334(3) .
Na1 O2 2.351(3) .
Na1 O6 2.396(3) .
Na1 N2 2.484(4) .
Na1 O5 2.641(4) .
Na2 O3 2.330(4) .
Na2 O1 2.345(3) .
Na2 O9 2.363(3) .
Na2 O8 2.411(3) 2
Na2 N3 2.501(6) .
Na2 O10 2.519(4) .
N1 C29 1.329(5) .
N1 C25 1.337(5) .
N2 C34 1.333(5) .
N2 C30 1.334(5) .
N3 C53 1.223(7) .
N3 C49 1.441(8) .
O1 C1 1.349(5) .
O2 C12 1.349(5) .
O3 C13 1.349(5) .
O4 C24 1.354(5) .
O5 C35 1.416(7) .
O5 H5A 0.89(7) .
O6 C43 1.347(5) .
O7 C37 1.349(4) .
O7 Na1 2.333(3) 2_566
O8 C54 1.364(5) .
O8 Na2 2.411(3) 2
O9 C65 1.343(5) .
O10 C66 1.279(6) .
O10 H10A 1.0000 .
C1 C2 1.390(6) .
C1 C6 1.405(5) .
C2 C3 1.375(6) .
C2 H2 0.9500 .
C3 C4 1.371(6) .
C3 H3 0.9500 .
C4 C5 1.389(6) .
C4 H4 0.9500 .
C5 C6 1.374(6) .
C5 H5 0.9500 .
C6 C7 1.483(5) .
C7 C8 1.394(6) .
C7 C12 1.412(6) .
C8 C9 1.399(6) .
C8 H8 0.9500 .
C9 C10 1.370(6) .
C9 H9 0.9500 .
C10 C11 1.381(6) .
C10 H10 0.9500 .
C11 C12 1.399(5) .
C11 H11 0.9500 .
C13 C18 1.394(6) .
C13 C14 1.412(5) .
C14 C15 1.376(6) .
C14 H14 0.9500 .
C15 C16 1.366(6) .
C15 H15 0.9500 .
C16 C17 1.380(6) .
C16 H16 0.9500 .
C17 C18 1.388(6) .
C17 H17 0.9500 .
C18 C19 1.492(6) .
C19 C20 1.387(6) .
C19 C24 1.403(5) .
C20 C21 1.374(6) .
C20 H20 0.9500 .
C21 C22 1.379(6) .
C21 H21 0.9500 .
C22 C23 1.376(6) .
C22 H22 0.9500 .
C23 C24 1.389(6) .
C23 H23 0.9500 .
C25 C26 1.369(6) .
C25 H25 0.9500 .
C26 C27 1.364(7) .
C26 H26 0.9500 .
C27 C28 1.365(7) .
C27 H27 0.9500 .
C28 C29 1.376(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.379(6) .
C30 H30 0.9500 .
C31 C32 1.369(6) .
C31 H31 0.9500 .
C32 C33 1.374(6) .
C32 H32 0.9500 .
C33 C34 1.372(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36B 1.298(11) .
C35 C36A 1.421(13) .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37 C42 1.386(6) .
C37 C38 1.404(5) .
C38 C39 1.393(5) .
C38 C48 1.479(6) .
C39 C40 1.364(7) .
C39 H40 0.9500 .
C40 C41 1.390(7) .
C40 H41 0.9500 .
C41 C42 1.385(6) .
C41 H42 0.9500 .
C42 H43 0.9500 .
C43 C44 1.387(6) .
C43 C48 1.419(6) .
C44 C45 1.372(6) .
C44 H44 0.9500 .
C45 C46 1.361(7) .
C45 H45 0.9500 .
C46 C47 1.381(6) .
C46 H46 0.9500 .
C47 C48 1.398(6) .
C47 H47 0.9500 .
C49 C50 1.316(8) .
C49 H49 0.9500 .
C50 C51 1.358(8) .
C50 H50 0.9500 .
C51 C52 1.373(8) .
C51 H51 0.9500 .
C52 C53 1.362(9) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.393(7) .
C54 C59 1.406(6) .
C55 C56 1.362(8) .
C55 H55 0.9500 .
C56 C57 1.368(9) .
C56 H56 0.9500 .
C57 C58 1.368(8) .
C57 H57 0.9500 .
C58 C59 1.395(6) .
C58 H58 0.9500 .
C59 C60 1.469(6) .
C60 C61 1.391(6) .
C60 C65 1.413(6) .
C61 C62 1.385(7) .
C61 H61 0.9500 .
C62 C63 1.375(7) .
C62 H62 0.9500 .
C63 C64 1.380(6) .
C63 H63 0.9500 .
C64 C65 1.386(6) .
C64 H64 0.9500 .
C66 C67 1.430(7) .
C66 H67 0.9900 .
C66 H66 0.9900 .
C67 H70 0.9800 .
C67 H68 0.9800 .
C67 H69 0.9800 .
