#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101231.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_7101231
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            'C93 H132 Cl Mn8 N23 Na2 O39'
_chemical_formula_weight         2717.17
_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                90.093(1)
_cell_angle_beta                 94.081(1)
_cell_angle_gamma                110.122(1)
_cell_formula_units_Z            1
_cell_length_a                   13.7526(6)
_cell_length_b                   14.1250(7)
_cell_length_c                   15.6463(7)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.16
_cell_volume                     2845.5(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 0.932
_diffrn_measured_fraction_theta_max 0.924
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0695
_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)+(0.1404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                6826
_reflns_number_total             10325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518026k.txt
_cod_database_code               7101231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.16079(6) 0.40705(6) 0.31494(4) 0.0372(2) Uani 1 1 d . A .
Mn2 Mn 0.22707(6) 0.22455(6) 0.31686(5) 0.0356(2) Uani 1 1 d . A .
Mn3 Mn 0.22821(7) 0.30340(7) 0.13205(4) 0.0401(2) Uani 1 1 d . A .
Mn4 Mn 0.43875(6) 0.44489(7) 0.28747(5) 0.0418(2) Uani 1 1 d . A .
Na1 Na -0.00577(18) 0.18633(19) 0.20926(13) 0.0495(6) Uani 1 1 d . A .
O1 O 0.1847(3) 0.3116(3) 0.24076(19) 0.0344(8) Uani 1 1 d . . .
O2 O 0.1815(3) 0.3241(3) 0.40289(19) 0.0348(8) Uani 1 1 d . . .
C1 C 0.2207(5) 0.3792(5) 0.4801(3) 0.0438(13) Uani 1 1 d . . .
H1A H 0.2944 0.4216 0.4765 0.053 Uiso 1 1 calc R . .
H1B H 0.2166 0.3326 0.5280 0.053 Uiso 1 1 calc R . .
C2 C 0.1569(5) 0.4448(5) 0.4956(3) 0.0450(13) Uani 1 1 d . . .
H2 H 0.0861 0.3986 0.5078 0.054 Uiso 1 1 calc R . .
C11 C 0.1965(6) 0.5170(6) 0.5702(4) 0.0652(19) Uani 1 1 d . . .
H11A H 0.1451 0.5498 0.5803 0.078 Uiso 1 1 calc R . .
H11B H 0.2044 0.4794 0.6221 0.078 Uiso 1 1 calc R . .
O5 O 0.2942(5) 0.5928(4) 0.5566(4) 0.0801(15) Uani 1 1 d . . .
H5 H 0.3403 0.5663 0.5563 0.120 Uiso 1 1 calc R . .
N1 N 0.1459(4) 0.4906(4) 0.4117(2) 0.0442(11) Uani 1 1 d . . .
C3 C 0.1296(5) 0.5743(5) 0.4065(4) 0.0552(16) Uani 1 1 d . . .
H3 H 0.1212 0.6045 0.4585 0.066 Uiso 1 1 calc R . .
C4 C 0.1231(5) 0.6266(5) 0.3288(4) 0.0545(16) Uani 1 1 d . . .
C5 C 0.1113(8) 0.7188(6) 0.3374(5) 0.083(3) Uani 1 1 d . . .
H5 H 0.1014 0.7415 0.3922 0.099 Uiso 1 1 calc R . .
C6 C 0.1137(9) 0.7777(7) 0.2687(5) 0.093(3) Uani 1 1 d . . .
H6 H 0.1063 0.8417 0.2754 0.112 Uiso 1 1 calc R . .
C7 C 0.1270(7) 0.7446(7) 0.1898(5) 0.080(2) Uani 1 1 d . A .
H7 H 0.1293 0.7861 0.1418 0.096 Uiso 1 1 calc R . .
C8 C 0.1369(6) 0.6522(6) 0.1791(4) 0.0604(17) Uani 1 1 d . . .
C9 C 0.1329(5) 0.5874(5) 0.2476(4) 0.0496(14) Uani 1 1 d . A .
O3 O 0.1459(4) 0.5021(3) 0.2337(2) 0.0502(10) Uani 1 1 d . . .
O4A O 0.1659(8) 0.6227(7) 0.1052(5) 0.057(2) Uani 0.62 1 d P A 1
C10A C 0.1989(13) 0.6919(12) 0.0391(8) 0.081(4) Uani 0.62 1 d P A 1
H10A H 0.2214 0.6596 -0.0074 0.121 Uiso 0.62 1 calc PR A 1
H10B H 0.2571 0.7510 0.0617 0.121 Uiso 0.62 1 calc PR A 1
H10C H 0.1413 0.7131 0.0171 0.121 Uiso 0.62 1 calc PR A 1
O4B O 0.1188(12) 0.5975(14) 0.0995(11) 0.062(5) Uiso 0.38 1 d P A 2
C10B C 0.122(3) 0.656(3) 0.024(2) 0.129(12) Uiso 0.38 1 d P A 2
H10D H 0.1129 0.6129 -0.0272 0.194 Uiso 0.38 1 calc PR A 2
H10E H 0.1897 0.7109 0.0248 0.194 Uiso 0.38 1 calc PR A 2
H10F H 0.0668 0.6850 0.0227 0.194 Uiso 0.38 1 calc PR A 2
O6 O 0.3732(3) 0.3099(3) 0.3310(2) 0.0407(8) Uani 1 1 d . . .
C12 C 0.4368(5) 0.2505(5) 0.3487(4) 0.0481(13) Uani 1 1 d . . .
H12A H 0.5076 0.2943 0.3701 0.058 Uiso 1 1 calc R . .
H12B H 0.4422 0.2148 0.2957 0.058 Uiso 1 1 calc R . .
C13 C 0.3891(4) 0.1754(5) 0.4152(4) 0.0497(14) Uani 1 1 d . . .
H13 H 0.4183 0.1196 0.4149 0.060 Uiso 1 1 calc R . .
C22 C 0.4112(6) 0.2274(5) 0.5047(4) 0.0610(17) Uani 1 1 d . . .
H22A H 0.4872 0.2555 0.5186 0.073 Uiso 1 1 calc R . .
H22B H 0.3846 0.2843 0.5036 0.073 Uiso 1 1 calc R . .
O9 O 0.3652(4) 0.1613(5) 0.5690(3) 0.0874(18) Uani 1 1 d . . .
H9 H 0.4115 0.1482 0.5995 0.131 Uiso 1 1 calc R . .
N2 N 0.2758(4) 0.1346(4) 0.3909(3) 0.0425(10) Uani 1 1 d . . .
C14 C 0.2210(5) 0.0483(5) 0.4180(3) 0.0485(14) Uani 1 1 d . . .
H14 H 0.2567 0.0119 0.4504 0.058 Uiso 1 1 calc R . .
C15 C 0.1100(5) 0.0021(4) 0.4033(3) 0.0456(13) Uani 1 1 d . . .
C16 C 0.0610(6) -0.0871(5) 0.4459(4) 0.0544(15) Uani 1 1 d . . .
H16 H 0.1015 -0.1168 0.4808 0.065 Uiso 1 1 calc R . .
C17 C -0.0430(6) -0.1307(5) 0.4375(4) 0.0617(18) Uani 1 1 d . . .
H17 H -0.0750 -0.1908 0.4671 0.074 Uiso 1 1 calc R . .
C18 C -0.1046(5) -0.0901(5) 0.3867(4) 0.0581(17) Uani 1 1 d . . .
H18 H -0.1780 -0.1220 0.3819 0.070 Uiso 1 1 calc R . .
C19 C -0.0596(5) -0.0039(5) 0.3435(3) 0.0475(14) Uani 1 1 d . . .
C20 C 0.0500(4) 0.0452(4) 0.3518(3) 0.0410(12) Uani 1 1 d . . .
O7 O 0.0904(3) 0.1296(3) 0.3095(2) 0.0465(9) Uani 1 1 d . . .
O8 O -0.1123(3) 0.0436(4) 0.2921(3) 0.0596(11) Uani 1 1 d . . .
C21 C -0.2216(6) 0.0186(8) 0.3025(6) 0.092(3) Uani 1 1 d . . .
H21A H -0.2539 -0.0546 0.3072 0.138 Uiso 1 1 calc R . .
H21B H -0.2544 0.0411 0.2528 0.138 Uiso 1 1 calc R . .
H21C H -0.2306 0.0522 0.3547 0.138 Uiso 1 1 calc R . .
O10 O 0.3618(3) 0.3973(3) 0.1570(2) 0.0493(10) Uani 1 1 d . . .
C23 C 0.4161(5) 0.4337(6) 0.0822(3) 0.0577(17) Uani 1 1 d . . .
H23A H 0.4916 0.4647 0.0979 0.069 Uiso 1 1 calc R . .
H23B H 0.3914 0.4853 0.0548 0.069 Uiso 1 1 calc R . .
C24 C 0.3946(5) 0.3434(5) 0.0207(4) 0.0553(16) Uani 1 1 d . B .
H24 H 0.4117 0.3673 -0.0383 0.066 Uiso 1 1 calc R . .
C33 C 0.4559(6) 0.2744(7) 0.0499(4) 0.075(2) Uani 1 1 d . . .
O13A O 0.5578(7) 0.3201(11) 0.0334(5) 0.101(4) Uani 0.62 1 d P B 1
H13A H 0.5955 0.3296 0.0795 0.152 Uiso 0.62 1 calc PR B 1
O13B O 0.4381(15) 0.1940(14) -0.0021(9) 0.093(5) Uani 0.38 1 d P B 2
H13B H 0.4025 0.1993 -0.0466 0.139 Uiso 0.38 1 calc PR B 2
N3 N 0.2823(4) 0.2871(4) 0.0216(3) 0.0489(12) Uani 1 1 d . . .
C25 C 0.2299(6) 0.2304(5) -0.0432(3) 0.0588(18) Uani 1 1 d . B .
H25 H 0.2669 0.2281 -0.0917 0.071 Uiso 1 1 calc R . .
C26 C 0.1224(5) 0.1712(5) -0.0486(3) 0.0475(14) Uani 1 1 d . . .
C27 C 0.0790(7) 0.1108(5) -0.1250(4) 0.0612(18) Uani 1 1 d . B .
H27 H 0.1220 0.1106 -0.1699 0.073 Uiso 1 1 calc R . .
C28 C -0.0227(7) 0.0545(5) -0.1334(4) 0.066(2) Uani 1 1 d . . .
H28 H -0.0506 0.0152 -0.1845 0.079 Uiso 1 1 calc R B .
C29 C -0.0875(6) 0.0525(5) -0.0691(4) 0.0582(17) Uani 1 1 d . B .
H29 H -0.1587 0.0114 -0.0758 0.070 Uiso 1 1 calc R . .
C30 C -0.0477(5) 0.1113(5) 0.0056(3) 0.0492(14) Uani 1 1 d . . .
C31 C 0.0586(5) 0.1686(5) 0.0178(3) 0.0456(13) Uani 1 1 d . B .
O11 O 0.0924(3) 0.2179(3) 0.0916(2) 0.0503(10) Uani 1 1 d . . .
O12 O -0.1058(3) 0.1159(3) 0.0716(3) 0.0553(11) Uani 1 1 d . A .
C32 C -0.2149(5) 0.0622(7) 0.0602(5) 0.077(2) Uani 1 1 d . . .
H32A H -0.2444 0.0877 0.0102 0.115 Uiso 1 1 calc R B .
H32B H -0.2478 0.0718 0.1114 0.115 Uiso 1 1 calc R . .
H32C H -0.2273 -0.0098 0.0510 0.115 Uiso 1 1 calc R . .
O14 O 0.3359(3) 0.4938(3) 0.3211(2) 0.0408(8) Uani 1 1 d . . .
C34 C 0.3755(4) 0.5971(4) 0.3456(3) 0.0437(13) Uani 1 1 d . A .
H34A H 0.4064 0.6051 0.4054 0.052 Uiso 1 1 calc R . .
H34B H 0.3183 0.6248 0.3427 0.052 Uiso 1 1 calc R . .
C35 C 0.4572(5) 0.6548(5) 0.2868(4) 0.0522(15) Uani 1 1 d . . .
H35 H 0.5024 0.7209 0.3138 0.063 Uiso 1 1 calc R A .
C44 C 0.4047(7) 0.6698(7) 0.1993(5) 0.077(2) Uani 1 1 d . A .
H44A H 0.3640 0.6037 0.1713 0.093 Uiso 1 1 calc R . .
H44B H 0.3573 0.7077 0.2074 0.093 Uiso 1 1 calc R . .
O17 O 0.4847(6) 0.7242(8) 0.1487(5) 0.138(3) Uani 1 1 d . . .
H17A H 0.4603 0.7243 0.0979 0.207 Uiso 1 1 calc R A .
N4 N 0.5182(4) 0.5889(4) 0.2718(3) 0.0455(11) Uani 1 1 d . A .
C36 C 0.6155(5) 0.6285(6) 0.2610(4) 0.0618(18) Uani 1 1 d . . .
H36 H 0.6455 0.7000 0.2650 0.074 Uiso 1 1 calc R A .
C37 C 0.6824(5) 0.5737(6) 0.2436(4) 0.0582(17) Uani 1 1 d . A .
C38 C 0.7880(6) 0.6270(9) 0.2313(6) 0.096(3) Uani 1 1 d . . .
H38 H 0.8134 0.6985 0.2363 0.115 Uiso 1 1 calc R A .
C39 C 0.8526(7) 0.5793(11) 0.2128(6) 0.105(4) Uani 1 1 d . A .
H39 H 0.9241 0.6167 0.2080 0.126 Uiso 1 1 calc R . .
C40 C 0.8162(7) 0.4756(12) 0.2004(6) 0.106(4) Uani 1 1 d . . .
H40 H 0.8612 0.4417 0.1843 0.128 Uiso 1 1 calc R A .
C41 C 0.7144(7) 0.4229(7) 0.2119(5) 0.073(2) Uani 1 1 d . A .
C42 C 0.6457(5) 0.4706(6) 0.2357(4) 0.0582(18) Uani 1 1 d . . .
O15 O 0.5501(3) 0.4134(4) 0.2488(3) 0.0567(11) Uani 1 1 d . A .
O16 O 0.6764(6) 0.3255(7) 0.1967(5) 0.124(3) Uani 1 1 d . . .
C43A C 0.6915(17) 0.2680(17) 0.2559(13) 0.119(6) Uiso 0.62 1 d P A 1
H43A H 0.7658 0.2788 0.2646 0.179 Uiso 0.62 1 calc PR A 1
H43B H 0.6534 0.1974 0.2389 0.179 Uiso 0.62 1 calc PR A 1
H43C H 0.6667 0.2841 0.3094 0.179 Uiso 0.62 1 calc PR A 1
C43B C 0.713(3) 0.239(3) 0.205(2) 0.123(10) Uiso 0.38 1 d P A 2
H43D H 0.7161 0.2211 0.2653 0.185 Uiso 0.38 1 calc PR A 2
H43E H 0.7831 0.2580 0.1843 0.185 Uiso 0.38 1 calc PR A 2
H43F H 0.6659 0.1816 0.1708 0.185 Uiso 0.38 1 calc PR A 2
N11 N 0.5273(4) 0.4802(5) 0.4340(4) 0.0570(13) Uani 1 1 d . . .
N12 N 0.5000 0.5000 0.5000 0.0538(19) Uani 1 2 d S . .
N13 N -0.0204(3) 0.3249(4) 0.2975(3) 0.0493(13) Uani 1 1 d . . .
N14 N -0.0584(4) 0.2976(5) 0.3640(4) 0.0632(15) Uani 1 1 d . A .
N15 N -0.0989(6) 0.2775(7) 0.4281(4) 0.094(2) Uani 1 1 d . . .
N16 N 0.2604(4) 0.1623(4) 0.1904(3) 0.0396(10) Uani 1 1 d . . .
N17 N 0.2977(6) 0.1118(6) 0.1765(4) 0.0770(18) Uani 1 1 d . B .
N18A N 0.3236(18) 0.0294(19) 0.1784(15) 0.125(7) Uiso 0.50 1 d P . .
N18B N 0.3515(15) 0.0650(16) 0.1502(12) 0.097(5) Uiso 0.50 1 d P B .
O18 O 0.1799(5) 0.4308(4) 0.0773(3) 0.0768(15) Uani 1 1 d . . .
H18A H 0.1815 0.4793 0.1200 0.092 Uiso 1 1 calc R B 3
C45A C 0.149(3) 0.454(3) -0.002(3) 0.212(17) Uiso 0.50 1 d P B 3
H45A H 0.1424 0.5208 0.0007 0.318 Uiso 0.50 1 calc PR B 3
H45B H 0.0822 0.4035 -0.0214 0.318 Uiso 0.50 1 calc PR B 3
H45C H 0.2012 0.4547 -0.0418 0.318 Uiso 0.50 1 calc PR B 3
C45B C 0.081(2) 0.411(2) 0.0254(16) 0.120(8) Uiso 0.50 1 d P B 4
H45D H 0.0747 0.4755 0.0074 0.181 Uiso 0.50 1 calc PR B 4
H45E H 0.0230 0.3755 0.0596 0.181 Uiso 0.50 1 calc PR B 4
H45F H 0.0793 0.3698 -0.0253 0.181 Uiso 0.50 1 calc PR B 4
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O2 Mn1 O3 174.31(17) .
O2 Mn1 O1 84.64(14) .
O3 Mn1 O1 100.12(15) .
O2 Mn1 N1 83.34(17) .
O3 Mn1 N1 91.77(18) .
O1 Mn1 N1 167.81(16) .
O2 Mn1 O14 90.09(14) .
O3 Mn1 O14 87.06(17) .
O1 Mn1 O14 87.31(14) .
N1 Mn1 O14 90.67(17) .
O2 Mn1 N13 94.71(17) .
O3 Mn1 N13 88.25(19) .
O1 Mn1 N13 92.08(17) .
N1 Mn1 N13 90.93(19) .
O14 Mn1 N13 175.09(15) .
O2 Mn1 Mn2 47.05(10) .
O3 Mn1 Mn2 137.25(12) .
O1 Mn1 Mn2 38.00(9) .
N1 Mn1 Mn2 129.82(13) .
O14 Mn1 Mn2 83.51(10) .
N13 Mn1 Mn2 98.99(15) .
O2 Mn1 Na1 86.76(12) .
O3 Mn1 Na1 98.73(14) .
O1 Mn1 Na1 47.50(11) .
N1 Mn1 Na1 133.46(16) .
O14 Mn1 Na1 134.81(10) .
N13 Mn1 Na1 44.73(14) .
Mn2 Mn1 Na1 62.00(4) .
O7 Mn2 O1 90.89(16) .
O7 Mn2 O6 173.12(16) .
O1 Mn2 O6 95.83(15) .
O7 Mn2 N2 90.60(18) .
O1 Mn2 N2 177.03(17) .
O6 Mn2 N2 82.61(17) .
O7 Mn2 O2 90.87(16) .
O1 Mn2 O2 75.80(13) .
O6 Mn2 O2 92.18(15) .
N2 Mn2 O2 106.75(16) .
O7 Mn2 N16 91.01(18) .
O1 Mn2 N16 82.22(15) .
O6 Mn2 N16 88.47(16) .
N2 Mn2 N16 95.19(18) .
O2 Mn2 N16 157.96(14) .
O7 Mn2 Mn1 95.08(13) .
O1 Mn2 Mn1 37.76(10) .
O6 Mn2 Mn1 91.14(12) .
N2 Mn2 Mn1 144.56(14) .
O2 Mn2 Mn1 38.39(8) .
N16 Mn2 Mn1 119.59(12) .
O7 Mn2 Mn3 98.39(11) .
O1 Mn2 Mn3 34.20(10) .
O6 Mn2 Mn3 86.45(10) .
N2 Mn2 Mn3 142.94(14) .
O2 Mn2 Mn3 108.97(8) .
N16 Mn2 Mn3 49.07(12) .
Mn1 Mn2 Mn3 70.60(3) .
O7 Mn2 Na1 40.58(12) .
O1 Mn2 Na1 50.53(11) .
O6 Mn2 Na1 145.92(11) .
N2 Mn2 Na1 130.70(15) .
O2 Mn2 Na1 85.00(10) .
N16 Mn2 Na1 82.21(12) .
Mn1 Mn2 Na1 66.03(5) .
Mn3 Mn2 Na1 62.79(4) .
O1 Mn3 O10 94.82(16) .
O1 Mn3 O11 91.14(16) .
O10 Mn3 O11 171.68(17) .
O1 Mn3 N3 174.47(18) .
O10 Mn3 N3 83.73(19) .
O11 Mn3 N3 90.87(19) .
O1 Mn3 O18 95.64(17) .
O10 Mn3 O18 88.2(2) .
O11 Mn3 O18 85.4(2) .
N3 Mn3 O18 89.65(19) .
O1 Mn3 N16 81.85(15) .
O10 Mn3 N16 97.15(18) .
O11 Mn3 N16 89.43(18) .
N3 Mn3 N16 93.02(18) .
O18 Mn3 N16 174.20(19) .
O1 Mn3 Mn2 35.38(10) .
O10 Mn3 Mn2 90.51(11) .
O11 Mn3 Mn2 97.71(12) .
N3 Mn3 Mn2 139.16(15) .
O18 Mn3 Mn2 130.68(13) .
N16 Mn3 Mn2 47.53(11) .
O1 Mn3 Na1 50.25(12) .
O10 Mn3 Na1 145.02(12) .
O11 Mn3 Na1 41.04(11) .
N3 Mn3 Na1 131.21(16) .
O18 Mn3 Na1 93.01(16) .
N16 Mn3 Na1 81.36(12) .
Mn2 Mn3 Na1 62.65(4) .
O15 Mn4 O14 172.44(19) .
O15 Mn4 O6 93.00(18) .
O14 Mn4 O6 94.56(16) .
O15 Mn4 N4 88.6(2) .
O14 Mn4 N4 83.94(19) .
O6 Mn4 N4 166.49(17) .
O15 Mn4 O10 86.15(17) .
O14 Mn4 O10 93.86(16) .
O6 Mn4 O10 91.90(15) .
N4 Mn4 O10 101.59(17) .
O15 Mn4 N11 90.17(19) .
O14 Mn4 N11 90.44(18) .
O6 Mn4 N11 83.35(17) .
N4 Mn4 N11 83.24(19) .
O10 Mn4 N11 173.84(19) .
O7 Na1 O11 103.83(17) .
O7 Na1 N13 97.34(17) .
O11 Na1 N13 121.39(18) .
O7 Na1 O8 66.48(15) .
O11 Na1 O8 140.6(2) .
N13 Na1 O8 98.02(18) .
O7 Na1 O12 134.12(19) .
O11 Na1 O12 65.66(15) .
N13 Na1 O12 126.94(18) .
O8 Na1 O12 93.09(17) .
O7 Na1 O1 66.58(13) .
O11 Na1 O1 65.68(13) .
N13 Na1 O1 74.55(14) .
O8 Na1 O1 130.91(15) .
O12 Na1 O1 130.67(15) .
O7 Na1 Mn2 32.36(10) .
O11 Na1 Mn2 82.80(12) .
N13 Na1 Mn2 87.78(12) .
O8 Na1 Mn2 98.37(12) .
O12 Na1 Mn2 141.46(14) .
O1 Na1 Mn2 34.36(8) .
O7 Na1 Mn3 83.22(11) .
O11 Na1 Mn3 32.70(10) .
N13 Na1 Mn3 100.10(13) .
O8 Na1 Mn3 146.36(14) .
O12 Na1 Mn3 98.25(12) .
O1 Na1 Mn3 33.08(7) .
Mn2 Na1 Mn3 54.56(4) .
O7 Na1 Mn1 76.19(12) .
O11 Na1 Mn1 91.49(13) .
N13 Na1 Mn1 42.23(11) .
O8 Na1 Mn1 120.35(13) .
O12 Na1 Mn1 144.11(14) .
O1 Na1 Mn1 32.43(8) .
Mn2 Na1 Mn1 51.97(4) .
Mn3 Na1 Mn1 61.79(4) .
Mn3 O1 Mn1 139.75(19) .
Mn3 O1 Mn2 110.41(17) .
Mn1 O1 Mn2 104.24(14) .
Mn3 O1 Na1 96.67(14) .
Mn1 O1 Na1 100.07(15) .
Mn2 O1 Na1 95.11(14) .
C1 O2 Mn1 111.5(3) .
C1 O2 Mn2 137.3(3) .
Mn1 O2 Mn2 94.56(13) .
O2 C1 C2 108.4(4) .
O2 C1 H1A 110.0 .
C2 C1 H1A 110.0 .
O2 C1 H1B 110.0 .
C2 C1 H1B 110.0 .
H1A C1 H1B 108.4 .
N1 C2 C11 115.6(5) .
N1 C2 C1 105.0(4) .
C11 C2 C1 114.9(5) .
N1 C2 H2 106.9 .
C11 C2 H2 106.9 .
C1 C2 H2 106.9 .
O5 C11 C2 112.0(5) .
O5 C11 H11A 109.2 .
C2 C11 H11A 109.2 .
O5 C11 H11B 109.2 .
C2 C11 H11B 109.2 .
H11A C11 H11B 107.9 .
C11 O5 H5 109.5 .
C3 N1 C2 121.7(5) .
C3 N1 Mn1 126.7(4) .
C2 N1 Mn1 111.7(4) .
N1 C3 C4 125.5(5) .
N1 C3 H3 117.2 .
C4 C3 H3 117.2 .
C5 C4 C9 121.6(6) .
C5 C4 C3 116.5(6) .
C9 C4 C3 121.9(6) .
C6 C5 C4 120.8(7) .
C6 C5 H5 119.6 .
C4 C5 H5 119.6 .
C5 C6 C7 119.6(7) .
C5 C6 H6 120.2 .
C7 C6 H6 120.2 .
C6 C7 C8 120.8(7) .
C6 C7 H7 119.6 .
C8 C7 H7 119.6 .
O4A C8 C7 122.7(7) .
O4A C8 C9 114.7(6) .
C7 C8 C9 122.0(6) .
O4A C8 O4B 25.7(6) .
C7 C8 O4B 124.8(9) .
C9 C8 O4B 110.3(9) .
O3 C9 C8 119.0(5) .
O3 C9 C4 125.7(5) .
C8 C9 C4 115.2(6) .
C9 O3 Mn1 128.4(3) .
C8 O4A C10A 120.3(10) .
O4A C10A H10A 109.5 .
O4A C10A H10B 109.5 .
H10A C10A H10B 109.5 .
O4A C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C8 O4B C10B 116(2) .
O4B C10B H10D 109.5 .
O4B C10B H10E 109.5 .
H10D C10B H10E 109.5 .
O4B C10B H10F 109.5 .
H10D C10B H10F 109.5 .
H10E C10B H10F 109.5 .
C12 O6 Mn2 110.5(3) .
C12 O6 Mn4 117.7(3) .
Mn2 O6 Mn4 128.04(18) .
O6 C12 C13 108.7(5) .
O6 C12 H12A 110.0 .
C13 C12 H12A 110.0 .
O6 C12 H12B 110.0 .
C13 C12 H12B 110.0 .
H12A C12 H12B 108.3 .
N2 C13 C12 106.6(4) .
N2 C13 C22 110.7(5) .
C12 C13 C22 110.2(6) .
N2 C13 H13 109.8 .
C12 C13 H13 109.8 .
C22 C13 H13 109.8 .
O9 C22 C13 112.6(6) .
O9 C22 H22A 109.1 .
C13 C22 H22A 109.1 .
O9 C22 H22B 109.1 .
C13 C22 H22B 109.1 .
H22A C22 H22B 107.8 .
C22 O9 H9 109.5 .
C14 N2 C13 119.6(5) .
C14 N2 Mn2 127.2(4) .
C13 N2 Mn2 113.2(4) .
N2 C14 C15 125.5(5) .
N2 C14 H14 117.2 .
C15 C14 H14 117.2 .
C20 C15 C16 119.6(6) .
C20 C15 C14 122.4(5) .
C16 C15 C14 117.9(6) .
C17 C16 C15 120.3(6) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C16 C17 C18 121.6(6) .
C16 C17 H17 119.2 .
C18 C17 H17 119.2 .
C19 C18 C17 119.8(6) .
C19 C18 H18 120.1 .
C17 C18 H18 120.1 .
C18 C19 O8 125.1(6) .
C18 C19 C20 120.3(6) .
O8 C19 C20 114.6(5) .
O7 C20 C15 123.3(5) .
O7 C20 C19 118.2(5) .
C15 C20 C19 118.5(5) .
C20 O7 Mn2 130.2(4) .
C20 O7 Na1 122.7(4) .
Mn2 O7 Na1 107.05(17) .
C19 O8 C21 117.1(5) .
C19 O8 Na1 116.6(3) .
C21 O8 Na1 125.2(5) .
O8 C21 H21A 109.5 .
O8 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O8 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 O10 Mn3 113.4(4) .
C23 O10 Mn4 120.9(4) .
Mn3 O10 Mn4 125.60(17) .
O10 C23 C24 107.3(5) .
O10 C23 H23A 110.2 .
C24 C23 H23A 110.2 .
O10 C23 H23B 110.2 .
C24 C23 H23B 110.2 .
H23A C23 H23B 108.5 .
N3 C24 C23 105.3(5) .
N3 C24 C33 109.5(6) .
C23 C24 C33 112.2(6) .
N3 C24 H24 109.9 .
C23 C24 H24 109.9 .
C33 C24 H24 109.9 .
O13B C33 O13A 95.8(10) .
O13B C33 C24 113.7(9) .
O13A C33 C24 108.9(8) .
C33 O13A H13A 109.5 .
C33 O13B H13B 109.5 .
C25 N3 C24 121.6(5) .
C25 N3 Mn3 126.1(5) .
C24 N3 Mn3 112.2(4) .
N3 C25 C26 126.3(5) .
N3 C25 H25 116.8 .
C26 C25 H25 116.8 .
C31 C26 C25 122.7(5) .
C31 C26 C27 119.2(6) .
C25 C26 C27 118.0(6) .
C28 C27 C26 120.1(6) .
C28 C27 H27 119.9 .
C26 C27 H27 119.9 .
C27 C28 C29 121.4(6) .
C27 C28 H28 119.3 .
C29 C28 H28 119.3 .
C28 C29 C30 119.7(6) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
O12 C30 C29 124.0(6) .
O12 C30 C31 115.6(5) .
C29 C30 C31 120.4(6) .
O11 C31 C26 123.6(6) .
O11 C31 C30 117.5(5) .
C26 C31 C30 118.9(5) .
C31 O11 Mn3 130.3(4) .
C31 O11 Na1 122.4(4) .
Mn3 O11 Na1 106.27(16) .
C30 O12 C32 117.3(5) .
C30 O12 Na1 115.4(3) .
C32 O12 Na1 126.0(4) .
O12 C32 H32A 109.5 .
O12 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
O12 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 O14 Mn4 112.9(3) .
C34 O14 Mn1 120.2(3) .
Mn4 O14 Mn1 126.61(19) .
O14 C34 C35 110.2(5) .
O14 C34 H34A 109.6 .
C35 C34 H34A 109.6 .
O14 C34 H34B 109.6 .
C35 C34 H34B 109.6 .
H34A C34 H34B 108.1 .
N4 C35 C34 105.5(5) .
N4 C35 C44 107.9(5) .
C34 C35 C44 110.1(5) .
N4 C35 H35 111.1 .
C34 C35 H35 111.1 .
C44 C35 H35 111.1 .
O17 C44 C35 106.9(7) .
O17 C44 H44A 110.3 .
C35 C44 H44A 110.3 .
O17 C44 H44B 110.3 .
C35 C44 H44B 110.3 .
H44A C44 H44B 108.6 .
C44 O17 H17A 109.5 .
C36 N4 C35 119.7(6) .
C36 N4 Mn4 127.2(5) .
C35 N4 Mn4 112.6(4) .
N4 C36 C37 125.2(7) .
N4 C36 H36 117.4 .
C37 C36 H36 117.4 .
C42 C37 C38 119.2(8) .
C42 C37 C36 121.4(6) .
C38 C37 C36 119.4(8) .
C39 C38 C37 121.6(11) .
C39 C38 H38 119.2 .
C37 C38 H38 119.2 .
C38 C39 C40 120.3(9) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C41 C40 C39 118.8(10) .
C41 C40 H40 120.6 .
C39 C40 H40 120.6 .
O16 C41 C40 120.3(9) .
O16 C41 C42 117.5(8) .
C40 C41 C42 122.2(10) .
O15 C42 C37 124.2(6) .
O15 C42 C41 117.9(8) .
C37 C42 C41 117.8(7) .
C42 O15 Mn4 131.5(5) .
C43A O16 C41 117.7(12) .
C43A O16 C43B 42.0(14) .
C41 O16 C43B 137.1(16) .
O16 C43A H43A 109.5 .
O16 C43A H43B 109.5 .
O16 C43A H43C 109.5 .
O16 C43B H43D 109.5 .
O16 C43B H43E 109.5 .
H43D C43B H43E 109.5 .
O16 C43B H43F 109.5 .
H43D C43B H43F 109.5 .
H43E C43B H43F 109.5 .
N12 N11 Mn4 131.8(4) .
N11 N12 N11 180.000(2) 2_666
N14 N13 Mn1 112.9(4) .
N14 N13 Na1 113.4(5) .
Mn1 N13 Na1 93.04(18) .
N15 N14 N13 174.3(7) .
N17 N16 Mn2 133.0(5) .
N17 N16 Mn3 140.0(5) .
Mn2 N16 Mn3 83.40(17) .
N16 N17 N18B 168.5(13) .
N16 N17 N18A 160.2(14) .
N18B N17 N18A 31.3(11) .
N18B N18A N17 67(3) .
N18A N18B N17 82(3) .
C45A O18 C45B 43.2(17) .
C45A O18 Mn3 135.2(19) .
C45B O18 Mn3 121.8(11) .
C45A O18 H18A 112.4 .
C45B O18 H18A 105.4 .
Mn3 O18 H18A 112.4 .
O18 C45A H45A 109.5 .
O18 C45A H45B 109.5 .
H45A C45A H45B 109.5 .
O18 C45A H45C 109.5 .
H45A C45A H45C 109.5 .
H45B C45A H45C 109.5 .
O18 C45B H45D 109.5 .
O18 C45B H45E 109.5 .
H45D C45B H45E 109.5 .
O18 C45B H45F 109.5 .
H45D C45B H45F 109.5 .
H45E C45B H45F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.878(3) .
Mn1 O3 1.902(4) .
Mn1 O1 1.905(3) .
Mn1 N1 1.983(4) .
Mn1 O14 2.290(4) .
Mn1 N13 2.354(5) .
Mn1 Mn2 3.0150(11) .
Mn1 Na1 3.497(3) .
Mn2 O7 1.892(4) .
Mn2 O1 1.915(3) .
Mn2 O6 1.952(4) .
Mn2 N2 1.972(4) .
Mn2 O2 2.214(3) .
Mn2 N16 2.301(5) .
Mn2 Mn3 3.0996(10) .
Mn2 Na1 3.379(2) .
Mn3 O1 1.859(3) .
Mn3 O10 1.873(4) .
Mn3 O11 1.904(4) .
Mn3 N3 1.974(4) .
Mn3 O18 2.272(5) .
Mn3 N16 2.357(5) .
Mn3 Na1 3.383(2) .
Mn4 O15 1.873(4) .
Mn4 O14 1.880(4) .
Mn4 O6 1.955(4) .
Mn4 N4 1.975(5) .
Mn4 O10 2.223(4) .
Mn4 N11 2.483(5) .
Na1 O7 2.300(4) .
Na1 O11 2.314(4) .
Na1 N13 2.465(6) .
Na1 O8 2.477(5) .
Na1 O12 2.480(4) .
Na1 O1 2.619(4) .
O2 C1 1.405(6) .
C1 C2 1.509(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.486(7) .
C2 C11 1.490(8) .
C2 H2 1.0000 .
C11 O5 1.432(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
O5 H5 0.8400 .
N1 C3 1.278(8) .
C3 C4 1.438(8) .
C3 H3 0.9500 .
C4 C5 1.374(9) .
C4 C9 1.418(8) .
C5 C6 1.357(10) .
C5 H5 0.9500 .
C6 C7 1.365(11) .
C6 H6 0.9500 .
C7 C8 1.369(11) .
C7 H7 0.9500 .
C8 O4A 1.359(10) .
C8 C9 1.402(8) .
C8 O4B 1.42(2) .
C9 O3 1.298(7) .
O4A C10A 1.414(12) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
O4B C10B 1.44(4) .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
O6 C12 1.420(7) .
C12 C13 1.504(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.484(7) .
C13 C22 1.541(9) .
C13 H13 1.0000 .
C22 O9 1.404(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O9 H9 0.8400 .
N2 C14 1.283(7) .
C14 C15 1.441(9) .
C14 H14 0.9500 .
C15 C20 1.397(8) .
C15 C16 1.403(8) .
C16 C17 1.346(10) .
C16 H16 0.9500 .
C17 C18 1.385(10) .
C17 H17 0.9500 .
C18 C19 1.365(8) .
C18 H18 0.9500 .
C19 O8 1.370(7) .
C19 C20 1.423(8) .
C20 O7 1.329(6) .
O8 C21 1.443(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O10 C23 1.433(6) .
C23 C24 1.528(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N3 1.474(8) .
C24 C33 1.543(11) .
C24 H24 1.0000 .
C33 O13B 1.338(18) .
C33 O13A 1.370(11) .
O13A H13A 0.8400 .
O13B H13B 0.8400 .
N3 C25 1.298(8) .
C25 C26 1.422(9) .
C25 H25 0.9500 .
C26 C31 1.399(8) .
C26 C27 1.435(8) .
C27 C28 1.347(11) .
C27 H27 0.9500 .
C28 C29 1.385(10) .
C28 H28 0.9500 .
C29 C30 1.396(8) .
C29 H29 0.9500 .
C30 O12 1.364(7) .
C30 C31 1.405(9) .
C31 O11 1.316(6) .
O12 C32 1.427(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O14 C34 1.413(7) .
C34 C35 1.513(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N4 1.480(8) .
C35 C44 1.552(9) .
C35 H35 1.0000 .
C44 O17 1.404(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O17 H17A 0.8400 .
N4 C36 1.285(8) .
C36 C37 1.431(10) .
C36 H36 0.9500 .
C37 C42 1.370(11) .
C37 C38 1.414(9) .
C38 C39 1.333(15) .
C38 H38 0.9500 .
C39 C40 1.384(16) .
C39 H39 0.9500 .
C40 C41 1.366(13) .
C40 H40 0.9500 .
C41 O16 1.307(11) .
C41 C42 1.404(10) .
C42 O15 1.316(8) .
O16 C43A 1.286(19) .
O16 C43B 1.48(3) .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
N11 N12 1.189(6) .
N12 N11 1.189(6) 2_666
N13 N14 1.202(7) .
N14 N15 1.170(8) .
N16 N17 1.042(8) .
N17 N18B 1.24(2) .
N17 N18A 1.33(2) .
N18A N18B 0.70(3) .
O18 C45A 1.36(4) .
O18 C45B 1.47(2) .
O18 H18A 0.9500 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 N11 0.84 2.13 2.967(8) 171.0 2_666
O13A H13A O16 0.84 2.09 2.918(11) 169.7 .
O17 H17A O13A 0.84 2.12 2.890(12) 152.4 2_665
O18 H18A O3 0.95 1.93 2.775(6) 146.3 .
