#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101230.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_7101230
loop_
_publ_author_name
'Ian J. Hewitt'
'Jin-Kui Tang'
'N. T. Madhu'
'Rodolphe Clérac'
'Gernot Buth'
'Christopher E. Anson'
'Annie K. Powell'
_publ_section_title
'A series of new structural models for the OEC in photosystem II'
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518026k
_journal_year                    2006
_chemical_formula_sum            'C38.6 H55.9 Mn4 N11.1 Na O16.1'
_chemical_formula_weight         1175.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   50.422(2)
_cell_length_b                   50.422(2)
_cell_length_c                   10.6912(8)
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.27
_cell_volume                     23540(2)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10890
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         10197
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0505
_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)+(0.0215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4636
_reflns_number_total             10197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518026k.txt
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C38.60 H55.90 Mn4 N11.10 Na O16.10'
_cod_database_code               7101230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.228093(16) -0.000337(16) 0.55639(7) 0.02616(19) Uani 1 1 d . B .
Mn2 Mn 0.183576(16) -0.065812(16) 0.44098(7) 0.0298(2) Uani 1 1 d . B .
Mn3 Mn 0.161628(16) -0.054534(17) 0.70131(7) 0.0329(2) Uani 1 1 d . B .
Mn4 Mn 0.159157(18) -0.013282(18) 0.44849(8) 0.0467(3) Uani 1 1 d D . .
Na1 Na 0.22541(4) -0.06314(4) 0.70312(16) 0.0284(5) Uani 1 1 d . B .
O1 O 0.19325(6) -0.03877(6) 0.5800(3) 0.0240(7) Uani 1 1 d . . .
O2 O 0.22499(7) 0.02116(7) 0.7270(3) 0.0385(9) Uani 1 1 d . . .
O3 O 0.18374(8) -0.01635(8) 0.8241(3) 0.0484(11) Uani 1 1 d . . .
C1 C 0.20673(13) 0.00955(14) 0.8190(5) 0.0445(15) Uani 1 1 d . . .
C2 C 0.21417(12) 0.02921(13) 0.9363(5) 0.073(2) Uani 1 1 d . . .
H2A H 0.1951 0.0246 0.9787 0.110 Uiso 1 1 calc R . .
H2B H 0.2254 0.0509 0.9130 0.110 Uiso 1 1 calc R . .
H2C H 0.2268 0.0247 0.9927 0.110 Uiso 1 1 calc R . .
O4 O 0.20664(7) 0.01511(7) 0.4618(3) 0.0344(9) Uani 1 1 d . B .
C3 C 0.22471(12) 0.04621(12) 0.4298(5) 0.0499(16) Uani 1 1 d . . .
H3 H 0.2252 0.0585 0.5040 0.060 Uiso 1 1 calc R C .
C4 C 0.25700(11) 0.05390(11) 0.4034(4) 0.0347(13) Uani 1 1 d . C .
H4A H 0.2586 0.0474 0.3177 0.042 Uiso 1 1 calc R . .
H4B H 0.2711 0.0762 0.4109 0.042 Uiso 1 1 calc R . .
N1 N 0.26480(9) 0.03739(8) 0.4962(3) 0.0257(10) Uani 1 1 d . . .
C5 C 0.29225(11) 0.04685(10) 0.5299(4) 0.0257(12) Uani 1 1 d . C .
H5 H 0.3075 0.0652 0.4917 0.031 Uiso 1 1 calc R . .
C6 C 0.30296(10) 0.03281(10) 0.6203(4) 0.0221(11) Uani 1 1 d . . .
C7 C 0.33363(10) 0.04859(10) 0.6563(4) 0.0236(12) Uani 1 1 d . C .
H7 H 0.3473 0.0675 0.6172 0.028 Uiso 1 1 calc R . .
C8 C 0.34436(11) 0.03716(10) 0.7478(4) 0.0288(12) Uani 1 1 d . . .
H8 H 0.3654 0.0478 0.7707 0.035 Uiso 1 1 calc R C .
C9 C 0.32377(10) 0.00950(10) 0.8067(4) 0.0276(12) Uani 1 1 d . C .
H9 H 0.3309 0.0015 0.8707 0.033 Uiso 1 1 calc R . .
C10 C 0.29368(10) -0.00603(10) 0.7732(4) 0.0215(11) Uani 1 1 d . . .
C11 C 0.28207(10) 0.00470(10) 0.6760(4) 0.0211(11) Uani 1 1 d . C .
O5 O 0.25329(6) -0.01237(6) 0.6439(3) 0.0226(8) Uani 1 1 d . . .
O6 O 0.27186(7) -0.03303(7) 0.8289(3) 0.0275(8) Uani 1 1 d . B .
C12 C 0.27775(12) -0.03739(11) 0.9551(4) 0.0485(16) Uani 1 1 d . . .
H12A H 0.2611 -0.0571 0.9856 0.073 Uiso 1 1 calc R C .
H12B H 0.2790 -0.0208 1.0069 0.073 Uiso 1 1 calc R . .
H12C H 0.2972 -0.0373 0.9597 0.073 Uiso 1 1 calc R . .
C13 C 0.21162(12) 0.05518(12) 0.3213(5) 0.0549(17) Uani 1 1 d . C .
H13A H 0.1907 0.0504 0.3416 0.082 Uiso 1 1 calc R . .
H13B H 0.2112 0.0438 0.2466 0.082 Uiso 1 1 calc R . .
H13C H 0.2244 0.0772 0.3055 0.082 Uiso 1 1 calc R . .
O7 O 0.16089(7) -0.05011(7) 0.3604(3) 0.0379(9) Uani 1 1 d . B .
C14 C 0.14836(14) -0.06365(13) 0.2407(5) 0.0595(18) Uani 1 1 d . . .
H14 H 0.1294 -0.0626 0.2239 0.071 Uiso 1 1 calc R C .
C24 C 0.17287(17) -0.04542(16) 0.1380(6) 0.118(3) Uani 1 1 d . C .
H24A H 0.1784 -0.0238 0.1408 0.177 Uiso 1 1 calc R . .
H24B H 0.1645 -0.0539 0.0555 0.177 Uiso 1 1 calc R . .
H24C H 0.1912 -0.0471 0.1534 0.177 Uiso 1 1 calc R . .
C15 C 0.14102(16) -0.09570(14) 0.2428(6) 0.081(2) Uani 1 1 d . C .
H15A H 0.1381 -0.1039 0.1567 0.097 Uiso 1 1 calc R . .
H15B H 0.1220 -0.1084 0.2911 0.097 Uiso 1 1 calc R . .
N2 N 0.16790(10) -0.09576(10) 0.3042(4) 0.0471(13) Uani 1 1 d . . .
C16 C 0.17562(12) -0.11597(12) 0.2788(5) 0.0456(15) Uani 1 1 d . C .
H16 H 0.1649 -0.1297 0.2124 0.055 Uiso 1 1 calc R . .
C17 C 0.19865(11) -0.11972(10) 0.3407(5) 0.0299(13) Uani 1 1 d . . .
C18 C 0.20687(12) -0.14026(11) 0.2894(5) 0.0409(15) Uani 1 1 d . C .
H18 H 0.1963 -0.1520 0.2179 0.049 Uiso 1 1 calc R . .
C19 C 0.22974(13) -0.14344(11) 0.3411(5) 0.0442(16) Uani 1 1 d . . .
H19 H 0.2352 -0.1574 0.3062 0.053 Uiso 1 1 calc R C .
C20 C 0.24530(12) -0.12596(11) 0.4462(5) 0.0409(15) Uani 1 1 d . C .
H20 H 0.2618 -0.1276 0.4805 0.049 Uiso 1 1 calc R . .
C21 C 0.23697(11) -0.10654(11) 0.5001(5) 0.0303(13) Uani 1 1 d . . .
C22 C 0.21300(11) -0.10284(10) 0.4501(4) 0.0261(12) Uani 1 1 d . C .
O8 O 0.20538(7) -0.08465(7) 0.5075(3) 0.0287(8) Uani 1 1 d . . .
O9 O 0.25078(7) -0.08867(7) 0.6048(3) 0.0323(8) Uani 1 1 d . B .
C23 C 0.27773(10) -0.08824(11) 0.6503(5) 0.0418(14) Uani 1 1 d . . .
H23A H 0.2854 -0.0751 0.7245 0.063 Uiso 1 1 calc R C .
H23B H 0.2935 -0.0802 0.5852 0.063 Uiso 1 1 calc R . .
H23C H 0.2727 -0.1091 0.6725 0.063 Uiso 1 1 calc R . .
O10 O 0.14064(7) -0.03766(8) 0.6151(3) 0.0469(10) Uani 1 1 d . B .
C25 C 0.10922(17) -0.0502(2) 0.6528(8) 0.100(3) Uani 1 1 d . . .
H25 H 0.1037 -0.0337 0.6449 0.120 Uiso 1 1 calc R A 1
C35A C 0.0893(3) -0.0750(3) 0.5731(12) 0.054(3) Uiso 0.50 1 d P B 1
H35A H 0.0925 -0.0680 0.4860 0.081 Uiso 0.50 1 calc PR B 1
H35B H 0.0680 -0.0824 0.5968 0.081 Uiso 0.50 1 calc PR B 1
H35C H 0.0939 -0.0917 0.5817 0.081 Uiso 0.50 1 calc PR B 1
C35B C 0.0899(8) -0.0567(8) 0.550(3) 0.37(2) Uiso 0.50 1 d P B 2
H35D H 0.0941 -0.0687 0.4887 0.554 Uiso 0.50 1 calc PR B 2
H35E H 0.0937 -0.0375 0.5110 0.554 Uiso 0.50 1 calc PR B 2
H35F H 0.0686 -0.0684 0.5770 0.554 Uiso 0.50 1 calc PR B 2
C26 C 0.10598(15) -0.05947(17) 0.7852(7) 0.089(2) Uani 1 1 d . B .
H26A H 0.1135 -0.0413 0.8401 0.107 Uiso 1 1 calc R . .
H26B H 0.0842 -0.0737 0.8052 0.107 Uiso 1 1 calc R . .
N3 N 0.12396(9) -0.07448(11) 0.8047(4) 0.0476(13) Uani 1 1 d . . .
C27 C 0.11458(12) -0.09907(14) 0.8685(5) 0.0481(17) Uani 1 1 d . B .
H27 H 0.0946 -0.1081 0.9029 0.058 Uiso 1 1 calc R . .
C28 C 0.13169(13) -0.11389(13) 0.8918(5) 0.0409(15) Uani 1 1 d . . .
C29 C 0.11662(13) -0.14218(13) 0.9535(5) 0.0539(18) Uani 1 1 d . B .
H29 H 0.0956 -0.1507 0.9753 0.065 Uiso 1 1 calc R . .
C30 C 0.13154(14) -0.15780(13) 0.9831(5) 0.0547(18) Uani 1 1 d . . .
H30 H 0.1209 -0.1772 1.0231 0.066 Uiso 1 1 calc R B .
C31 C 0.16248(13) -0.14490(11) 0.9539(4) 0.0416(15) Uani 1 1 d . B .
H31 H 0.1731 -0.1553 0.9767 0.050 Uiso 1 1 calc R . .
C32 C 0.17763(12) -0.11756(12) 0.8930(4) 0.0332(13) Uani 1 1 d . . .
C33 C 0.16254(11) -0.10138(11) 0.8567(4) 0.0283(12) Uani 1 1 d . B .
O11 O 0.17808(7) -0.07530(7) 0.7960(3) 0.0315(8) Uani 1 1 d . . .
O12 O 0.20796(7) -0.10302(7) 0.8596(3) 0.0344(9) Uani 1 1 d . B .
C34 C 0.22553(11) -0.11577(11) 0.9097(5) 0.0427(15) Uani 1 1 d . . .
H34A H 0.2466 -0.1040 0.8792 0.064 Uiso 1 1 calc R B .
H34B H 0.2165 -0.1371 0.8829 0.064 Uiso 1 1 calc R . .
H34C H 0.2254 -0.1148 1.0012 0.064 Uiso 1 1 calc R . .
N11 N 0.22933(9) -0.02705(9) 0.3721(4) 0.0310(11) Uani 1 1 d . . .
N12 N 0.24272(10) -0.01319(10) 0.2796(4) 0.0355(11) Uani 1 1 d . C .
N13 N 0.25640(12) 0.00076(11) 0.1919(4) 0.0591(15) Uani 1 1 d . . .
N14 N 0.14189(8) -0.09743(9) 0.5629(4) 0.0314(11) Uani 1 1 d . . .
N15 N 0.13766(9) -0.12258(10) 0.5861(4) 0.0289(10) Uani 1 1 d . B .
N16 N 0.13305(9) -0.14703(10) 0.6078(4) 0.0394(12) Uani 1 1 d . . .
N17A N 0.1329(3) -0.0077(3) 0.3047(13) 0.065(5) Uiso 0.56 1 d PDU C 1
N18A N 0.1403(2) 0.0114(3) 0.2111(11) 0.095(3) Uiso 0.56 1 d PDU C 1
N19A N 0.1501(2) 0.0323(2) 0.1251(11) 0.078(3) Uiso 0.56 1 d PDU C 1
N17B N 0.1281(12) 0.0002(12) 0.338(5) 0.128(15) Uiso 0.14 1 d PDU C 2
N18B N 0.1035(10) -0.0048(11) 0.292(6) 0.153(15) Uiso 0.14 1 d PDU C 2
N19B N 0.0797(11) -0.0246(13) 0.236(5) 0.16(2) Uiso 0.14 1 d PDU C 2
O14C O 0.1390(4) -0.0081(4) 0.2699(18) 0.065(7) Uiso 0.30 1 d PDU C 3
C37C C 0.1100(6) -0.0250(5) 0.271(3) 0.169(12) Uiso 0.30 1 d PDU C 3
O15C O 0.1080(6) -0.0257(6) 0.385(3) 0.188(9) Uiso 0.30 1 d PDU C 3
C38C C 0.0767(5) -0.0469(5) 0.219(2) 0.065(6) Uiso 0.30 1 d PD C 3
O13 O 0.15370(10) 0.02380(10) 0.5328(5) 0.0868(15) Uani 1 1 d . C .
H13 H 0.1424 0.0310 0.4868 0.104 Uiso 1 1 calc R . .
C36 C 0.1661(2) 0.0381(2) 0.6536(8) 0.148(4) Uani 1 1 d . . .
H36A H 0.1607 0.0539 0.6697 0.223 Uiso 1 1 calc R C .
H36B H 0.1884 0.0473 0.6528 0.223 Uiso 1 1 calc R . .
H36C H 0.1574 0.0225 0.7196 0.223 Uiso 1 1 calc R . .
O41A O 0.1356(5) 0.0758(5) -0.106(2) 0.211(9) Uiso 0.35 1 d PU . .
O41B O 0.1597(4) 0.0595(5) -0.0545(18) 0.192(7) Uiso 0.40 1 d PU C .
O41C O 0.1440(8) 0.0325(9) 0.011(4) 0.202(12) Uiso 0.25 1 d PU . .
C41A C 0.1188(12) 0.0420(12) -0.071(5) 0.219(19) Uiso 0.25 1 d PU C .
C41B C 0.1352(11) 0.0047(12) -0.001(5) 0.203(19) Uiso 0.25 1 d PU C .
O42 O 0.0962(3) 0.0209(3) 0.5477(15) 0.349(6) Uiso 1 1 d U . .
C42A C 0.0859(6) 0.0134(6) 0.415(3) 0.378(14) Uiso 0.75 1 d PU . .
C42B C 0.0843(15) 0.0364(17) 0.678(7) 0.31(3) Uiso 0.25 1 d P . .
O43A O 0.0538(10) -0.0191(11) 0.869(5) 0.287(16) Uiso 0.30 1 d PU . .
O43B O 0.0701(9) 0.0046(10) 0.770(4) 0.204(15) Uiso 0.20 1 d PU . .
C43A C 0.0418(13) -0.0123(14) 0.917(5) 0.27(2) Uiso 0.30 1 d PU . .
C43B C 0.0353(16) -0.0388(15) 0.798(6) 0.21(2) Uiso 0.20 1 d PU . .
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
O1 Mn1 O5 91.98(12) .
O1 Mn1 O4 93.65(13) .
O5 Mn1 O4 174.10(14) .
O1 Mn1 N1 168.30(14) .
O5 Mn1 N1 90.79(14) .
O4 Mn1 N1 83.34(15) .
O1 Mn1 O2 98.02(12) .
O5 Mn1 O2 88.42(12) .
O4 Mn1 O2 92.56(13) .
N1 Mn1 O2 93.41(14) .
O1 Mn1 N11 78.70(13) .
O5 Mn1 N11 90.89(12) .
O4 Mn1 N11 88.47(13) .
N1 Mn1 N11 89.90(14) .
O2 Mn1 N11 176.63(14) .
O1 Mn1 Mn2 33.34(9) .
O5 Mn1 Mn2 95.58(9) .
O4 Mn1 Mn2 88.17(9) .
N1 Mn1 Mn2 135.02(11) .
O2 Mn1 Mn2 131.14(9) .
N11 Mn1 Mn2 45.65(10) .
O1 Mn1 Na1 53.62(9) .
O5 Mn1 Na1 38.41(9) .
O4 Mn1 Na1 147.06(10) .
N1 Mn1 Na1 127.79(12) .
O2 Mn1 Na1 95.52(10) .
N11 Mn1 Na1 81.92(10) .
Mn2 Mn1 Na1 62.75(3) .
O7 Mn2 O1 92.71(13) .
O7 Mn2 O8 173.84(14) .
O1 Mn2 O8 93.45(12) .
O7 Mn2 N2 83.55(16) .
O1 Mn2 N2 172.36(16) .
O8 Mn2 N2 90.32(16) .
O7 Mn2 N11 93.38(14) .
O1 Mn2 N11 81.43(13) .
O8 Mn2 N11 87.66(13) .
N2 Mn2 N11 105.38(16) .
O7 Mn2 N14 90.79(14) .
O1 Mn2 N14 82.69(13) .
O8 Mn2 N14 89.87(13) .
N2 Mn2 N14 90.68(16) .
N11 Mn2 N14 163.76(14) .
O7 Mn2 Mn3 89.20(10) .
O1 Mn2 Mn3 33.93(8) .
O8 Mn2 Mn3 95.85(9) .
N2 Mn2 Mn3 139.00(14) .
N11 Mn2 Mn3 115.33(10) .
N14 Mn2 Mn3 48.99(10) .
O7 Mn2 Mn1 90.16(10) .
O1 Mn2 Mn1 32.62(8) .
O8 Mn2 Mn1 95.09(9) .
N2 Mn2 Mn1 153.45(13) .
N11 Mn2 Mn1 49.12(10) .
N14 Mn2 Mn1 115.24(10) .
Mn3 Mn2 Mn1 66.29(2) .
O7 Mn2 Na1 146.52(10) .
O1 Mn2 Na1 53.84(9) .
O8 Mn2 Na1 39.63(9) .
N2 Mn2 Na1 129.43(14) .
N11 Mn2 Na1 83.82(10) .
N14 Mn2 Na1 84.06(10) .
Mn3 Mn2 Na1 62.67(3) .
Mn1 Mn2 Na1 62.94(3) .
O1 Mn3 O10 91.16(14) .
O1 Mn3 O11 95.03(12) .
O10 Mn3 O11 173.03(14) .
O1 Mn3 N3 170.54(16) .
O10 Mn3 N3 83.72(18) .
O11 Mn3 N3 89.70(18) .
O1 Mn3 O3 95.31(13) .
O10 Mn3 O3 92.94(15) .
O11 Mn3 O3 89.68(14) .
N3 Mn3 O3 92.90(16) .
O1 Mn3 N14 80.66(13) .
O10 Mn3 N14 91.83(14) .
O11 Mn3 N14 86.03(13) .
N3 Mn3 N14 91.52(15) .
O3 Mn3 N14 173.82(13) .
O1 Mn3 Mn2 34.19(8) .
O10 Mn3 Mn2 88.67(11) .
O11 Mn3 Mn2 94.65(9) .
N3 Mn3 Mn2 137.31(12) .
O3 Mn3 Mn2 129.49(10) .
N14 Mn3 Mn2 46.69(9) .
O1 Mn3 Na1 54.23(9) .
O10 Mn3 Na1 145.39(11) .
O11 Mn3 Na1 40.91(9) .
N3 Mn3 Na1 130.48(16) .
O3 Mn3 Na1 90.61(10) .
N14 Mn3 Na1 83.23(10) .
Mn2 Mn3 Na1 63.19(3) .
O4 Mn4 O10 111.39(13) .
O4 Mn4 O7 95.46(12) .
O10 Mn4 O7 93.72(13) .
O4 Mn4 N17A 122.1(4) .
O10 Mn4 N17A 124.3(4) .
O7 Mn4 N17A 95.5(4) .
O4 Mn4 O13 88.71(14) .
O10 Mn4 O13 86.69(15) .
O7 Mn4 O13 175.33(15) .
N17A Mn4 O13 80.5(4) .
O4 Mn4 O14C 114.1(5) .
O10 Mn4 O14C 134.2(5) .
O7 Mn4 O14C 86.7(5) .
N17A Mn4 O14C 12.6(6) .
O13 Mn4 O14C 89.7(5) .
O4 Mn4 N17B 122.9(15) .
O10 Mn4 N17B 115.9(17) .
O7 Mn4 N17B 111.0(14) .
N17A Mn4 N17B 16.4(16) .
O13 Mn4 N17B 64.7(14) .
O14C Mn4 N17B 28.2(16) .
O4 Mn4 O15C 154.3(6) .
O10 Mn4 O15C 88.9(7) .
O7 Mn4 O15C 98.9(6) .
N17A Mn4 O15C 35.5(7) .
O13 Mn4 O15C 76.4(6) .
O14C Mn4 O15C 46.2(8) .
N17B Mn4 O15C 31.5(15) .
O5 Na1 O8 98.69(11) .
O5 Na1 O11 112.24(12) .
O8 Na1 O11 96.27(12) .
O5 Na1 O12 151.45(13) .
O8 Na1 O12 109.86(12) .
O11 Na1 O12 66.03(12) .
O5 Na1 O6 66.50(10) .
O8 Na1 O6 146.34(13) .
O11 Na1 O6 117.18(12) .
O12 Na1 O6 88.47(12) .
O5 Na1 O9 105.98(12) .
O8 Na1 O9 65.95(11) .
O11 Na1 O9 139.96(13) .
O12 Na1 O9 85.91(12) .
O6 Na1 O9 88.43(12) .
O5 Na1 O1 63.28(9) .
O8 Na1 O1 64.74(10) .
O11 Na1 O1 65.23(10) .
O12 Na1 O1 129.76(12) .
O6 Na1 O1 124.55(11) .
O9 Na1 O1 126.51(12) .
O5 Na1 Mn3 87.03(8) .
O8 Na1 Mn3 80.79(8) .
O11 Na1 Mn3 32.07(8) .
O12 Na1 Mn3 97.70(10) .
O6 Na1 Mn3 125.80(9) .
O9 Na1 Mn3 145.53(10) .
O1 Na1 Mn3 33.24(6) .
O5 Na1 Mn2 80.95(8) .
O8 Na1 Mn2 31.44(8) .
O11 Na1 Mn2 79.28(9) .
O12 Na1 Mn2 124.42(10) .
O6 Na1 Mn2 147.01(9) .
O9 Na1 Mn2 95.73(9) .
O1 Na1 Mn2 33.31(6) .
Mn3 Na1 Mn2 54.13(3) .
O5 Na1 Mn1 30.83(7) .
O8 Na1 Mn1 80.21(8) .
O11 Na1 Mn1 90.01(9) .
O12 Na1 Mn1 154.45(10) .
O6 Na1 Mn1 95.34(8) .
O9 Na1 Mn1 119.38(9) .
O1 Na1 Mn1 32.49(6) .
Mn3 Na1 Mn1 59.83(3) .
Mn2 Na1 Mn1 54.32(3) .
Mn1 O1 Mn3 133.17(16) .
Mn1 O1 Mn2 114.05(14) .
Mn3 O1 Mn2 111.88(14) .
Mn1 O1 Na1 93.89(11) .
Mn3 O1 Na1 92.54(11) .
Mn2 O1 Na1 92.85(11) .
C1 O2 Mn1 129.6(3) .
C1 O3 Mn3 135.8(4) .
O3 C1 O2 126.8(5) .
O3 C1 C2 116.4(5) .
O2 C1 C2 116.8(5) .
C3 O4 Mn1 113.6(3) .
C3 O4 Mn4 128.9(3) .
Mn1 O4 Mn4 116.44(15) .
O4 C3 C4 110.4(4) .
O4 C3 C13 112.6(4) .
C4 C3 C13 111.0(5) .
N1 C4 C3 106.9(4) .
C5 N1 C4 121.9(4) .
C5 N1 Mn1 125.9(3) .
C4 N1 Mn1 112.1(3) .
N1 C5 C6 127.4(5) .
C7 C6 C11 121.1(4) .
C7 C6 C5 118.8(4) .
C11 C6 C5 119.9(4) .
C8 C7 C6 120.9(4) .
C7 C8 C9 119.0(4) .
C10 C9 C8 120.7(4) .
C9 C10 O6 124.1(4) .
C9 C10 C11 121.6(4) .
O6 C10 C11 114.3(4) .
O5 C11 C6 125.2(4) .
O5 C11 C10 118.2(4) .
C6 C11 C10 116.6(4) .
C11 O5 Mn1 128.0(3) .
C11 O5 Na1 121.1(3) .
Mn1 O5 Na1 110.76(13) .
C10 O6 C12 115.8(3) .
C10 O6 Na1 114.5(2) .
C12 O6 Na1 129.2(3) .
C14 O7 Mn2 114.8(3) .
C14 O7 Mn4 127.5(3) .
Mn2 O7 Mn4 117.52(15) .
O7 C14 C15 108.6(5) .
O7 C14 C24 108.4(5) .
C15 C14 C24 110.4(6) .
C14 C15 N2 106.1(5) .
C16 N2 C15 122.5(5) .
C16 N2 Mn2 126.9(4) .
C15 N2 Mn2 109.9(3) .
N2 C16 C17 126.4(5) .
C18 C17 C22 121.0(5) .
C18 C17 C16 118.4(5) .
C22 C17 C16 120.6(5) .
C19 C18 C17 120.6(5) .
C18 C19 C20 119.5(5) .
C21 C20 C19 120.8(5) .
C20 C21 O9 124.7(5) .
C20 C21 C22 121.5(5) .
O9 C21 C22 113.8(4) .
O8 C22 C17 124.6(5) .
O8 C22 C21 118.9(4) .
C17 C22 C21 116.5(5) .
C22 O8 Mn2 128.0(3) .
C22 O8 Na1 122.2(3) .
Mn2 O8 Na1 108.93(14) .
C21 O9 C23 116.6(4) .
C21 O9 Na1 117.5(3) .
C23 O9 Na1 125.8(3) .
C25 O10 Mn3 114.0(4) .
C25 O10 Mn4 124.3(4) .
Mn3 O10 Mn4 119.39(16) .
C35B C25 C35A 39.0(15) .
C35B C25 O10 111.5(16) .
C35A C25 O10 110.6(8) .
C35B C25 C26 136.9(17) .
C35A C25 C26 112.1(9) .
O10 C25 C26 109.3(6) .
N3 C26 C25 107.7(5) .
C27 N3 C26 123.7(5) .
C27 N3 Mn3 125.8(4) .
C26 N3 Mn3 110.1(4) .
N3 C27 C28 125.2(5) .
C29 C28 C33 119.8(6) .
C29 C28 C27 117.2(6) .
C33 C28 C27 123.0(5) .
C30 C29 C28 121.3(6) .
C29 C30 C31 119.2(5) .
C32 C31 C30 120.7(6) .
C31 C32 O12 125.2(5) .
C31 C32 C33 121.5(5) .
O12 C32 C33 113.4(4) .
O11 C33 C28 123.5(5) .
O11 C33 C32 119.1(4) .
C28 C33 C32 117.4(5) .
C33 O11 Mn3 127.0(3) .
C33 O11 Na1 119.0(3) .
Mn3 O11 Na1 107.02(14) .
C32 O12 C34 115.9(4) .
C32 O12 Na1 118.0(3) .
C34 O12 Na1 125.6(3) .
N12 N11 Mn2 142.9(3) .
N12 N11 Mn1 120.8(3) .
Mn2 N11 Mn1 85.23(14) .
N13 N12 N11 178.1(6) .
N15 N14 Mn2 117.8(3) .
N15 N14 Mn3 127.0(3) .
Mn2 N14 Mn3 84.32(13) .
N16 N15 N14 178.8(5) .
N18A N17A Mn4 133.0(10) .
N19A N18A N17A 174.0(13) .
O41C N19A N18A 134(2) .
O41C N19A C41B 44(2) .
N18A N19A C41B 93.5(18) .
N18B N17B Mn4 154(5) .
N17B N18B N19B 144(4) .
C37C O14C Mn4 110.6(18) .
O15C C37C O14C 95(3) .
O15C C37C C38C 107(3) .
O14C C37C C38C 158(3) .
C37C O15C Mn4 102(2) .
O41A C38C C37C 115(2) 11
C36 O13 Mn4 125.0(4) .
C38C O41A C41A 104(3) 12
O41C O41B C41A 67(2) .
C41B O41C N19A 93(4) .
C41B O41C O41B 140(4) .
N19A O41C O41B 119(3) .
C41B O41C C41A 110(4) .
N19A O41C C41A 133(3) .
O41B O41C C41A 68(2) .
O41A C41A O41C 110(4) .
O41A C41A O41B 67(2) .
O41C C41A O41B 45.0(18) .
O41C C41B N19A 44(3) .
C42A O42 C42B 133(3) .
O43B C42B O42 96(4) .
C43A O43A C43B 105(7) .
C43A O43A O43B 106(7) .
C43B O43A O43B 96(5) .
O43A O43B C42B 164(5) .
O43A C43A C43B 42(4) .
O43A C43B C43A 33(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.871(3) .
Mn1 O5 1.905(3) .
Mn1 O4 1.908(3) .
Mn1 N1 1.984(4) .
Mn1 O2 2.167(3) .
Mn1 N11 2.405(4) .
Mn1 Mn2 3.1701(10) .
Mn1 Na1 3.4755(18) .
Mn2 O7 1.893(3) .
Mn2 O1 1.908(3) .
Mn2 O8 1.913(3) .
Mn2 N2 1.962(4) .
Mn2 N11 2.275(4) .
Mn2 N14 2.304(4) .
Mn2 Mn3 3.1502(10) .
Mn2 Na1 3.4695(18) .
Mn3 O1 1.895(3) .
Mn3 O10 1.896(3) .
Mn3 O11 1.917(3) .
Mn3 N3 1.983(4) .
Mn3 O3 2.128(3) .
Mn3 N14 2.389(4) .
Mn3 Na1 3.4535(18) .
Mn4 O4 2.091(3) .
Mn4 O10 2.100(4) .
Mn4 O7 2.122(3) .
Mn4 N17A 2.138(13) .
Mn4 O13 2.213(4) .
Mn4 O14C 2.24(2) .
Mn4 N17B 2.32(3) .
Mn4 O15C 2.43(3) .
Na1 O5 2.309(3) .
Na1 O8 2.339(3) .
Na1 O11 2.365(3) .
Na1 O12 2.418(3) .
Na1 O6 2.458(3) .
Na1 O9 2.459(4) .
Na1 O1 2.805(3) .
O2 C1 1.272(6) .
O3 C1 1.240(6) .
C1 C2 1.525(7) .
O4 C3 1.406(5) .
C3 C4 1.500(6) .
C3 C13 1.511(6) .
C4 N1 1.469(5) .
N1 C5 1.270(5) .
C5 C6 1.452(6) .
C6 C7 1.394(6) .
C6 C11 1.407(6) .
C7 C8 1.376(6) .
C8 C9 1.404(6) .
C9 C10 1.362(6) .
C10 O6 1.385(5) .
C10 C11 1.426(6) .
C11 O5 1.310(5) .
O6 C12 1.422(5) .
O7 C14 1.440(6) .
C14 C15 1.466(7) .
C14 C24 1.562(8) .
C15 N2 1.508(6) .
N2 C16 1.289(6) .
C16 C17 1.429(7) .
C17 C18 1.405(6) .
C17 C22 1.415(6) .
C18 C19 1.359(7) .
C19 C20 1.402(7) .
C20 C21 1.370(6) .
C21 O9 1.387(5) .
C21 C22 1.416(6) .
C22 O8 1.311(5) .
O9 C23 1.433(5) .
O10 C25 1.439(7) .
C25 C35B 1.40(3) .
C25 C35A 1.431(13) .
C25 C26 1.474(9) .
C26 N3 1.458(7) .
N3 C27 1.280(6) .
C27 C28 1.418(7) .
C28 C29 1.401(7) .
C28 C33 1.406(6) .
C29 C30 1.371(7) .
C30 C31 1.393(7) .
C31 C32 1.362(6) .
C32 O12 1.372(5) .
C32 C33 1.420(6) .
C33 O11 1.317(5) .
O12 C34 1.433(5) .
N11 N12 1.204(5) .
N12 N13 1.168(5) .
N14 N15 1.202(5) .
N15 N16 1.158(5) .
N17A N18A 1.307(17) .
N18A N19A 1.295(12) .
N19A O41C 1.25(3) .
N19A C41B 1.81(5) .
N17B N18B 1.234(19) .
N18B N19B 1.260(19) .
O14C C37C 1.27(2) .
C37C O15C 1.23(3) .
C37C C38C 1.58(2) .
C38C O41A 1.36(3) 11
O13 C36 1.458(8) .
O41A C38C 1.36(3) 12
O41A C41A 1.52(5) .
O41B O41C 1.38(3) .
O41B C41A 1.80(5) .
O41C C41B 1.25(5) .
O41C C41A 1.80(5) .
O42 C42A 1.50(3) .
O42 C42B 1.84(7) .
C42B O43B 1.70(6) .
O43A C43A 0.97(7) .
O43A C43B 1.22(7) .
O43A O43B 1.50(5) .
C43A C43B 1.75(8) .
