#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103680.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_4103680
loop_
_publ_author_name
'Rui Cao'
'Peter Müller'
'Stephen J. Lippard'
_publ_section_title
;
 Tripodal Tris-tacn and Tris-dpa Platforms for Assembling
 Phosphate-Templated Trimetallic Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17366
_journal_page_last               17369
_journal_paper_doi               10.1021/ja108212v
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum
'C104 H213.02 Cl4.34 Mn8 N24 Na4.34 O74.17 P10'
_chemical_formula_weight         3989.57
_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                113.919(2)
_cell_angle_beta                 108.197(2)
_cell_angle_gamma                91.932(2)
_cell_formula_units_Z            1
_cell_length_a                   16.081(4)
_cell_length_b                   17.7073(18)
_cell_length_c                   20.483(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.30
_cell_volume                     4977.9(14)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90188
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.7612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' '
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1510
_refine_ls_number_reflns         20570
_refine_ls_number_restraints     3151
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                13999
_reflns_number_total             20570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108212v_si_009.cif
_cod_data_source_block           pm_do_sq_2
_cod_original_cell_volume        4977.7(13)
_cod_database_code               4103680
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
Mn2 Mn 0.60795(3) 0.29153(3) 0.95791(3) 0.01947(13) Uani 1 1 d . . .
Mn3 Mn 0.24473(3) 0.31327(3) 0.83947(3) 0.01724(12) Uani 1 1 d . A .
Mn4 Mn 0.39903(3) 0.49142(3) 1.00270(3) 0.01685(12) Uani 1 1 d . . .
C15 C 0.4202(3) -0.1415(2) 0.6149(2) 0.0350(10) Uani 1 1 d . . .
H15A H 0.4252 -0.1944 0.5749 0.042 Uiso 1 1 calc R . .
H15B H 0.3837 -0.1565 0.6404 0.042 Uiso 1 1 calc R . .
C16 C 0.5114(3) -0.0972(2) 0.6726(2) 0.0314(9) Uani 1 1 d . . .
C17 C 0.5265(3) -0.0105(2) 0.7185(2) 0.0306(9) Uani 1 1 d . . .
H17 H 0.4793 0.0194 0.7109 0.037 Uiso 1 1 calc R . .
C18 C 0.6082(2) 0.0325(2) 0.7746(2) 0.0268(8) Uani 1 1 d . . .
C19 C 0.6771(3) -0.0117(2) 0.7849(2) 0.0310(9) Uani 1 1 d . . .
H19 H 0.7340 0.0171 0.8226 0.037 Uiso 1 1 calc R . .
C20 C 0.6632(3) -0.0978(3) 0.7404(2) 0.0386(10) Uani 1 1 d . . .
H20 H 0.7102 -0.1280 0.7481 0.046 Uiso 1 1 calc R . .
C21 C 0.5802(3) -0.1396(3) 0.6845(2) 0.0350(10) Uani 1 1 d . . .
H21 H 0.5710 -0.1985 0.6541 0.042 Uiso 1 1 calc R . .
C22 C 0.6215(3) 0.1260(2) 0.8248(2) 0.0278(8) Uani 1 1 d . . .
H22A H 0.6854 0.1505 0.8435 0.033 Uiso 1 1 calc R . .
H22B H 0.5878 0.1525 0.7931 0.033 Uiso 1 1 calc R . .
C23 C 0.6481(2) 0.1177(2) 0.9464(2) 0.0257(8) Uani 1 1 d . . .
H23A H 0.6731 0.0694 0.9192 0.031 Uiso 1 1 calc R . .
H23B H 0.6104 0.0987 0.9690 0.031 Uiso 1 1 calc R . .
C24 C 0.7235(3) 0.1885(2) 1.0096(2) 0.0290(9) Uani 1 1 d . . .
H24A H 0.7560 0.1709 1.0492 0.035 Uiso 1 1 calc R . .
H24B H 0.7660 0.2023 0.9882 0.035 Uiso 1 1 calc R . .
C25 C 0.6331(3) 0.2527(2) 1.0902(2) 0.0286(9) Uani 1 1 d . . .
H25A H 0.6229 0.1929 1.0803 0.034 Uiso 1 1 calc R . .
H25B H 0.6678 0.2865 1.1453 0.034 Uiso 1 1 calc R . .
C26 C 0.5450(3) 0.2804(2) 1.07004(19) 0.0264(8) Uani 1 1 d . . .
H26A H 0.5030 0.2541 1.0846 0.032 Uiso 1 1 calc R . .
H26B H 0.5532 0.3422 1.0987 0.032 Uiso 1 1 calc R . .
C27 C 0.4676(2) 0.1638(2) 0.9393(2) 0.0261(8) Uani 1 1 d . . .
H27A H 0.4019 0.1569 0.9213 0.031 Uiso 1 1 calc R . .
H27B H 0.4859 0.1345 0.9722 0.031 Uiso 1 1 calc R . .
C28 C 0.4967(2) 0.1230(2) 0.8701(2) 0.0268(8) Uani 1 1 d . . .
H28A H 0.4809 0.0611 0.8484 0.032 Uiso 1 1 calc R . .
H28B H 0.4645 0.1404 0.8302 0.032 Uiso 1 1 calc R . .
C29 C 0.2777(3) -0.1177(2) 0.5485(2) 0.0322(9) Uani 1 1 d . . .
H29A H 0.2628 -0.1797 0.5204 0.039 Uiso 1 1 calc R . .
H29B H 0.2496 -0.0942 0.5123 0.039 Uiso 1 1 calc R . .
C30 C 0.2412(2) -0.0887(2) 0.6129(2) 0.0284(9) Uani 1 1 d . . .
C31 C 0.2610(2) -0.0046(2) 0.6641(2) 0.0264(8) Uani 1 1 d . . .
H31 H 0.2999 0.0330 0.6595 0.032 Uiso 1 1 calc R . .
C32 C 0.2265(2) 0.0269(2) 0.7216(2) 0.0242(8) Uani 1 1 d . . .
C33 C 0.1714(3) -0.0297(2) 0.7295(2) 0.0322(9) Uani 1 1 d . . .
H33 H 0.1468 -0.0098 0.7686 0.039 Uiso 1 1 calc R . .
C34 C 0.1529(3) -0.1145(2) 0.6802(2) 0.0385(10) Uani 1 1 d . . .
H34 H 0.1168 -0.1528 0.6863 0.046 Uiso 1 1 calc R . .
C35 C 0.1871(3) -0.1437(2) 0.6218(2) 0.0354(10) Uani 1 1 d . . .
H35 H 0.1734 -0.2018 0.5876 0.043 Uiso 1 1 calc R . .
C36 C 0.2506(2) 0.1197(2) 0.77529(19) 0.0230(8) Uani 1 1 d . . .
H36A H 0.2577 0.1263 0.8272 0.028 Uiso 1 1 calc R . .
H36B H 0.3091 0.1420 0.7773 0.028 Uiso 1 1 calc R . .
C37 C 0.1681(2) 0.1651(2) 0.67710(19) 0.0230(8) Uani 1 1 d . . .
H37A H 0.1053 0.1692 0.6544 0.028 Uiso 1 1 calc R . .
H37B H 0.1782 0.1100 0.6441 0.028 Uiso 1 1 calc R . .
C38 C 0.2292(2) 0.2348(2) 0.68116(19) 0.0250(8) Uani 1 1 d . . .
H38A H 0.2915 0.2262 0.6971 0.030 Uiso 1 1 calc R . .
H38B H 0.2133 0.2336 0.6300 0.030 Uiso 1 1 calc R . .
C39 C 0.1340(2) 0.3429(2) 0.7104(2) 0.0281(8) Uani 1 1 d . . .
H39A H 0.0937 0.2952 0.6631 0.034 Uiso 1 1 calc R . .
H39B H 0.1429 0.3906 0.6982 0.034 Uiso 1 1 calc R . .
C40 C 0.0911(2) 0.3681(2) 0.7701(2) 0.0280(8) Uani 1 1 d . . .
H40A H 0.1146 0.4279 0.8069 0.034 Uiso 1 1 calc R . .
H40B H 0.0259 0.3612 0.7454 0.034 Uiso 1 1 calc R . .
C41 C 0.0518(2) 0.2296(2) 0.7683(2) 0.0244(8) Uani 1 1 d . . .
H41A H 0.0217 0.2191 0.7144 0.029 Uiso 1 1 calc R . .
H41B H 0.0053 0.2290 0.7905 0.029 Uiso 1 1 calc R . .
C42 C 0.1033(2) 0.1598(2) 0.7706(2) 0.0258(8) Uani 1 1 d . . .
H42A H 0.1188 0.1601 0.8215 0.031 Uiso 1 1 calc R . .
H42B H 0.0659 0.1046 0.7317 0.031 Uiso 1 1 calc R . .
N1 N 0.3747(2) -0.09015(19) 0.57880(17) 0.0301(7) Uani 1 1 d D A .
N5 N 0.5932(2) 0.14761(18) 0.89168(16) 0.0254(7) Uani 1 1 d . . .
N6 N 0.6850(2) 0.26320(19) 1.04381(17) 0.0252(7) Uani 1 1 d D . .
H6 H 0.729(2) 0.3094(17) 1.0729(19) 0.030 Uiso 1 1 d D . .
N7 N 0.5073(2) 0.25545(18) 0.98568(16) 0.0221(6) Uani 1 1 d D . .
H7 H 0.4607(18) 0.279(2) 0.970(2) 0.027 Uiso 1 1 d D . .
N8 N 0.18590(18) 0.17196(17) 0.75534(16) 0.0208(6) Uani 1 1 d . . .
N9 N 0.2215(2) 0.31812(19) 0.73684(16) 0.0230(7) Uani 1 1 d D . .
H9 H 0.265(2) 0.3618(17) 0.751(2) 0.028 Uiso 1 1 d D . .
N10 N 0.11081(19) 0.31400(18) 0.81139(17) 0.0231(7) Uani 1 1 d D . .
H10 H 0.101(2) 0.340(2) 0.8557(14) 0.028 Uiso 1 1 d D . .
Mn1 Mn 0.46920(19) 0.40174(18) 0.72549(16) 0.0209(3) Uani 0.746(5) 1 d PDU A 1
N2 N 0.4679(4) 0.2820(3) 0.6221(3) 0.0270(9) Uani 0.746(5) 1 d PDU A 1
N3 N 0.5973(4) 0.3858(4) 0.7667(4) 0.0248(7) Uani 0.746(5) 1 d PDU A 1
H3 H 0.6102(18) 0.4050(11) 0.8164(8) 0.030 Uiso 0.746(5) 1 d PD A 1
N4 N 0.5261(4) 0.4554(3) 0.6748(3) 0.0292(10) Uani 0.746(5) 1 d PDU A 1
H4 H 0.4931(15) 0.4932(11) 0.6692(11) 0.035 Uiso 0.746(5) 1 d PD A 1
O21 O 0.4845(4) 0.5258(3) 0.8190(3) 0.0207(9) Uani 0.746(5) 1 d PDU A 1
H21A H 0.5314(14) 0.5439(15) 0.8519(14) 0.025 Uiso 0.746(5) 1 d PD A 1
H21B H 0.4397(16) 0.5278(17) 0.8327(18) 0.025 Uiso 0.746(5) 1 d PD A 1
C1 C 0.4085(3) -0.0903(2) 0.5203(2) 0.0339(9) Uani 1 1 d DU . .
H1A H 0.3832 -0.1447 0.4742 0.041 Uiso 0.746(5) 1 calc PR A 1
H1B H 0.4740 -0.0856 0.5395 0.041 Uiso 0.746(5) 1 calc PR A 1
H1C H 0.3838 -0.1447 0.4742 0.041 Uiso 0.254(5) 1 calc PR A 2
H1D H 0.4742 -0.0843 0.5395 0.041 Uiso 0.254(5) 1 calc PR A 2
C2 C 0.3860(4) -0.0199(4) 0.4984(4) 0.0308(8) Uani 0.746(5) 1 d PDU A 1
C3 C 0.4011(6) 0.0620(4) 0.5548(5) 0.0302(9) Uani 0.746(5) 1 d PDU A 1
H3G H 0.4250 0.0726 0.6070 0.036 Uiso 0.746(5) 1 calc PR A 1
C4 C 0.3823(8) 0.1291(4) 0.5369(4) 0.0288(12) Uani 0.746(5) 1 d PDU A 1
C5 C 0.3474(9) 0.1125(5) 0.4597(4) 0.0297(15) Uani 0.746(5) 1 d PDU A 1
H5A H 0.3329 0.1570 0.4461 0.036 Uiso 0.746(5) 1 calc PR A 1
C6 C 0.3341(8) 0.0321(5) 0.4034(4) 0.0304(16) Uani 0.746(5) 1 d PDU A 1
H6A H 0.3113 0.0217 0.3512 0.036 Uiso 0.746(5) 1 calc PR A 1
C7 C 0.3535(8) -0.0331(5) 0.4222(4) 0.0308(15) Uani 0.746(5) 1 d PDU A 1
H7A H 0.3446 -0.0881 0.3827 0.037 Uiso 0.746(5) 1 calc PR A 1
C8 C 0.3920(6) 0.2166(5) 0.6005(5) 0.0295(11) Uani 0.746(5) 1 d PDU A 1
H8A H 0.3367 0.2381 0.5851 0.035 Uiso 0.746(5) 1 calc PR A 1
H8B H 0.3953 0.2099 0.6469 0.035 Uiso 0.746(5) 1 calc PR A 1
C9 C 0.5552(5) 0.2567(5) 0.6454(4) 0.0286(14) Uani 0.746(5) 1 d PDU A 1
H9A H 0.5956 0.2766 0.6255 0.034 Uiso 0.746(5) 1 calc PR A 1
H9B H 0.5471 0.1946 0.6234 0.034 Uiso 0.746(5) 1 calc PR A 1
C10 C 0.5965(7) 0.2938(4) 0.7323(4) 0.0283(10) Uani 0.746(5) 1 d PDU A 1
H10A H 0.5618 0.2662 0.7515 0.034 Uiso 0.746(5) 1 calc PR A 1
H10B H 0.6581 0.2834 0.7475 0.034 Uiso 0.746(5) 1 calc PR A 1
C11 C 0.6621(5) 0.4360(7) 0.7533(7) 0.0319(12) Uani 0.746(5) 1 d PDU A 1
H11A H 0.7146 0.4660 0.8008 0.038 Uiso 0.746(5) 1 calc PR A 1
H11B H 0.6828 0.3978 0.7131 0.038 Uiso 0.746(5) 1 calc PR A 1
C12 C 0.6176(6) 0.4976(5) 0.7290(6) 0.0335(14) Uani 0.746(5) 1 d PDU A 1
H12A H 0.6156 0.5468 0.7741 0.040 Uiso 0.746(5) 1 calc PR A 1
H12B H 0.6511 0.5174 0.7041 0.040 Uiso 0.746(5) 1 calc PR A 1
C13 C 0.5236(5) 0.3952(4) 0.5970(4) 0.0338(17) Uani 0.746(5) 1 d PDU A 1
H13A H 0.5840 0.3828 0.6005 0.041 Uiso 0.746(5) 1 calc PR A 1
H13B H 0.5060 0.4220 0.5620 0.041 Uiso 0.746(5) 1 calc PR A 1
C14 C 0.4585(5) 0.3128(4) 0.5638(4) 0.0313(15) Uani 0.746(5) 1 d PDU A 1
H14A H 0.3967 0.3218 0.5451 0.038 Uiso 0.746(5) 1 calc PR A 1
H14B H 0.4701 0.2701 0.5199 0.038 Uiso 0.746(5) 1 calc PR A 1
P2 P 0.3139(2) 0.47559(18) 0.64140(17) 0.0389(6) Uani 0.746(5) 1 d PDU A 1
O5 O 0.3536(4) 0.4116(4) 0.6714(4) 0.0271(8) Uani 0.746(5) 1 d PDU A 1
O6 O 0.2821(4) 0.5393(3) 0.7043(3) 0.0535(14) Uani 0.746(5) 1 d PDU A 1
H6P H 0.2944(17) 0.5286(18) 0.7415(11) 0.064 Uiso 0.746(5) 1 d PD A 1
O7 O 0.2328(4) 0.4310(4) 0.5705(3) 0.0577(14) Uani 0.746(5) 1 d PDU A 1
O8 O 0.3815(7) 0.5230(7) 0.6276(5) 0.0534(15) Uani 0.746(5) 1 d PDU A 1
Mn1A Mn 0.4773(6) 0.3951(6) 0.7245(5) 0.0209(3) Uani 0.254(5) 1 d PDU A 2
N2A N 0.4777(12) 0.2708(9) 0.6257(8) 0.0270(9) Uani 0.254(5) 1 d PDU A 2
N3A N 0.6040(9) 0.3777(11) 0.7693(11) 0.0248(7) Uani 0.254(5) 1 d PDU A 2
H3A H 0.615(2) 0.3993(19) 0.8199(11) 0.030 Uiso 0.254(5) 1 d PD A 2
N4A N 0.5365(13) 0.4401(10) 0.6692(9) 0.0292(10) Uani 0.254(5) 1 d PDU A 2
H4A H 0.503(2) 0.4773(16) 0.6606(16) 0.035 Uiso 0.254(5) 1 d PD A 2
O21A O 0.4974(13) 0.5237(9) 0.8121(10) 0.0207(9) Uani 0.254(5) 1 d PDU A 2
H21C H 0.5505(19) 0.5435(17) 0.840(3) 0.025 Uiso 0.254(5) 1 d PD A 2
H21D H 0.465(3) 0.5294(19) 0.837(3) 0.025 Uiso 0.254(5) 1 d PD A 2
C2A C 0.3833(9) -0.0195(9) 0.4994(10) 0.0308(8) Uani 0.254(5) 1 d PDU A 2
C3A C 0.4009(15) 0.0611(10) 0.5590(13) 0.0302(9) Uani 0.254(5) 1 d PDU A 2
H3H H 0.4282 0.0698 0.6104 0.036 Uiso 0.254(5) 1 calc PR A 2
C4A C 0.379(2) 0.1288(11) 0.5435(12) 0.0288(12) Uani 0.254(5) 1 d PDU A 2
C5A C 0.341(3) 0.1162(15) 0.4679(13) 0.0297(15) Uani 0.254(5) 1 d PDU A 2
H5J H 0.3286 0.1627 0.4570 0.036 Uiso 0.254(5) 1 calc PR A 2
C6A C 0.323(3) 0.0368(14) 0.4088(13) 0.0304(16) Uani 0.254(5) 1 d PDU A 2
H6A1 H 0.2972 0.0285 0.3573 0.036 Uiso 0.254(5) 1 calc PR A 2
C7A C 0.343(3) -0.0306(15) 0.4246(11) 0.0308(15) Uani 0.254(5) 1 d PDU A 2
H7A1 H 0.3280 -0.0855 0.3837 0.037 Uiso 0.254(5) 1 calc PR A 2
C8A C 0.3962(16) 0.2160(13) 0.6096(15) 0.0295(11) Uani 0.254(5) 1 d PDU A 2
H8A1 H 0.3449 0.2436 0.5976 0.035 Uiso 0.254(5) 1 calc PR A 2
H8A2 H 0.4002 0.2095 0.6562 0.035 Uiso 0.254(5) 1 calc PR A 2
C9A C 0.5614(15) 0.2432(15) 0.6543(12) 0.0286(14) Uani 0.254(5) 1 d PDU A 2
H9A1 H 0.6031 0.2541 0.6310 0.034 Uiso 0.254(5) 1 calc PR A 2
H9A2 H 0.5486 0.1818 0.6373 0.034 Uiso 0.254(5) 1 calc PR A 2
C10A C 0.607(2) 0.2863(13) 0.7406(13) 0.0283(10) Uani 0.254(5) 1 d PDU A 2
H10C H 0.5758 0.2614 0.7641 0.034 Uiso 0.254(5) 1 calc PR A 2
H10D H 0.6693 0.2782 0.7549 0.034 Uiso 0.254(5) 1 calc PR A 2
C11A C 0.6707(14) 0.427(2) 0.758(2) 0.0319(12) Uani 0.254(5) 1 d PDU A 2
H11C H 0.6948 0.3891 0.7202 0.038 Uiso 0.254(5) 1 calc PR A 2
H11D H 0.7208 0.4598 0.8066 0.038 Uiso 0.254(5) 1 calc PR A 2
C12A C 0.6249(19) 0.4866(16) 0.7285(18) 0.0335(14) Uani 0.254(5) 1 d PDU A 2
H12C H 0.6174 0.5352 0.7711 0.040 Uiso 0.254(5) 1 calc PR A 2
H12D H 0.6614 0.5079 0.7064 0.040 Uiso 0.254(5) 1 calc PR A 2
C13A C 0.5393(18) 0.3773(12) 0.5954(12) 0.0338(17) Uani 0.254(5) 1 d PDU A 2
H13C H 0.6003 0.3651 0.6028 0.041 Uiso 0.254(5) 1 calc PR A 2
H13D H 0.5242 0.4007 0.5576 0.041 Uiso 0.254(5) 1 calc PR A 2
C14A C 0.4740(17) 0.2962(13) 0.5650(11) 0.0313(15) Uani 0.254(5) 1 d PDU A 2
H14C H 0.4129 0.3042 0.5423 0.038 Uiso 0.254(5) 1 calc PR A 2
H14D H 0.4881 0.2509 0.5242 0.038 Uiso 0.254(5) 1 calc PR A 2
P2A P 0.3160(8) 0.4531(6) 0.6300(6) 0.0389(6) Uani 0.254(5) 1 d PDU A 2
O5A O 0.3624(11) 0.3991(13) 0.6666(12) 0.0271(8) Uani 0.254(5) 1 d PDU A 2
O6A O 0.2581(12) 0.5019(11) 0.6787(9) 0.0535(14) Uani 0.254(5) 1 d PDU A 2
H6PA H 0.279(2) 0.5016(18) 0.7213(13) 0.064 Uiso 0.254(5) 1 d PD A 2
O7A O 0.2511(12) 0.3977(11) 0.5505(8) 0.0577(14) Uani 0.254(5) 1 d PDU A 2
O8A O 0.384(2) 0.523(2) 0.6414(19) 0.0534(15) Uani 0.254(5) 1 d PDU A 2
P1 P 0.44927(6) 0.34768(5) 0.85699(5) 0.01628(18) Uani 1 1 d U A .
O1 O 0.43210(15) 0.34799(14) 0.77924(12) 0.0185(5) Uani 1 1 d DU . .
O2 O 0.52549(15) 0.29966(14) 0.87130(12) 0.0193(5) Uani 1 1 d U . .
O3 O 0.36535(15) 0.29829(14) 0.85192(12) 0.0185(5) Uani 1 1 d U . .
O4 O 0.47334(15) 0.43625(14) 0.92219(12) 0.0175(5) Uani 1 1 d U . .
P3 P 0.30117(6) 0.33671(6) 1.01137(5) 0.0214(2) Uani 1 1 d DU A .
O9 O 0.24578(15) 0.29736(15) 0.92556(13) 0.0232(5) Uani 1 1 d U . .
O10 O 0.39048(16) 0.38849(14) 1.02948(13) 0.0212(5) Uani 1 1 d U . .
O11 O 0.30846(18) 0.27060(17) 1.03920(14) 0.0348(7) Uani 1 1 d U . .
O12 O 0.24803(18) 0.40090(17) 1.05376(15) 0.0328(6) Uani 1 1 d DU . .
H12P H 0.258(2) 0.4460(13) 1.050(2) 0.039 Uiso 1 1 d D . .
P4 P 0.24638(6) 0.61114(6) 1.06481(5) 0.0244(2) Uani 1 1 d DU A .
O13 O 0.31027(16) 0.54886(15) 1.06740(13) 0.0226(5) Uani 1 1 d U . .
O14 O 0.29136(15) 0.68989(15) 1.06627(13) 0.0239(5) Uani 1 1 d U . .
O15 O 0.16507(16) 0.56912(17) 0.98609(14) 0.0292(6) Uani 1 1 d DU . .
H15P H 0.182(2) 0.572(2) 0.9528(12) 0.035 Uiso 1 1 d D . .
O16 O 0.20774(17) 0.63338(16) 1.12677(14) 0.0321(6) Uani 1 1 d U . .
P5 P 0.29439(6) 0.52493(5) 0.88298(5) 0.0200(2) Uani 1 1 d DU . .
O17 O 0.27876(15) 0.44602(14) 0.89584(13) 0.0200(5) Uani 1 1 d U A .
O18 O 0.37320(15) 0.58423(14) 0.95661(12) 0.0203(5) Uani 1 1 d U . .
O19 O 0.21205(16) 0.56591(15) 0.87715(14) 0.0258(6) Uani 1 1 d U A .
O20 O 0.31956(16) 0.50362(15) 0.81309(13) 0.0254(6) Uani 1 1 d DU A .
N1S N 0.6196(9) 0.0154(15) 0.0637(8) 0.0373(19) Uani 0.338(3) 1 d PDU B -1
C1S C 0.5302(9) 0.0214(10) 0.0389(7) 0.032(2) Uani 0.338(3) 1 d PDU B -1
C2S C 0.4950(9) 0.0698(11) 0.0886(7) 0.0374(19) Uani 0.338(3) 1 d PDU B -1
H2S H 0.4340 0.0737 0.0710 0.045 Uiso 0.338(3) 1 calc PR B -1
C3S C 0.5460(9) 0.1144(11) 0.1655(8) 0.042(2) Uani 0.338(3) 1 d PDU B -1
H3S H 0.5202 0.1482 0.2006 0.051 Uiso 0.338(3) 1 calc PR B -1
C4S C 0.6324(10) 0.1091(17) 0.1898(8) 0.041(2) Uani 0.338(3) 1 d PDU B -1
H4S H 0.6685 0.1403 0.2422 0.050 Uiso 0.338(3) 1 calc PR B -1
C5S C 0.6685(10) 0.0584(16) 0.1387(8) 0.041(2) Uani 0.338(3) 1 d PDU B -1
H5S H 0.7292 0.0536 0.1566 0.049 Uiso 0.338(3) 1 calc PR B -1
N2S N 0.3959(9) -0.0216(15) -0.0696(8) 0.0373(19) Uani 0.338(3) 1 d PDU B -1
C6S C 0.4847(10) -0.0293(14) -0.0447(7) 0.032(2) Uani 0.338(3) 1 d PDU B -1
C7S C 0.5201(9) -0.0778(12) -0.0941(8) 0.0374(19) Uani 0.338(3) 1 d PDU B -1
H7S H 0.5812 -0.0815 -0.0760 0.045 Uiso 0.338(3) 1 calc PR B -1
C8S C 0.4701(10) -0.1229(14) -0.1710(8) 0.042(2) Uani 0.338(3) 1 d PDU B -1
H8S H 0.4959 -0.1579 -0.2057 0.051 Uiso 0.338(3) 1 calc PR B -1
C9S C 0.3845(10) -0.1159(17) -0.1954(8) 0.041(2) Uani 0.338(3) 1 d PDU B -1
H9S H 0.3493 -0.1444 -0.2483 0.050 Uiso 0.338(3) 1 calc PR B -1
C10S C 0.3472(10) -0.0676(16) -0.1443(9) 0.041(2) Uani 0.338(3) 1 d PDU B -1
H10S H 0.2853 -0.0665 -0.1621 0.049 Uiso 0.338(3) 1 calc PR B -1
N1T N 0.4534(11) 0.0695(18) 0.0644(9) 0.035(2) Uani 0.162(3) 1 d PDU B -2
C1T C 0.5228(11) 0.0304(13) 0.0471(8) 0.035(3) Uani 0.162(3) 1 d PDU B -2
C2T C 0.6016(11) 0.0483(14) 0.1021(9) 0.034(3) Uani 0.162(3) 1 d PDU B -2
H2T H 0.6487 0.0223 0.0895 0.041 Uiso 0.162(3) 1 calc PR B -2
C3T C 0.6168(12) 0.1039(16) 0.1771(9) 0.037(3) Uani 0.162(3) 1 d PDU B -2
H3T H 0.6735 0.1161 0.2157 0.045 Uiso 0.162(3) 1 calc PR B -2
C4T C 0.5499(14) 0.140(2) 0.1943(10) 0.037(3) Uani 0.162(3) 1 d PDU B -2
H4T H 0.5584 0.1773 0.2458 0.045 Uiso 0.162(3) 1 calc PR B -2
C5T C 0.4688(13) 0.1241(18) 0.1374(10) 0.040(3) Uani 0.162(3) 1 d PDU B -2
H5T H 0.4227 0.1522 0.1499 0.048 Uiso 0.162(3) 1 calc PR B -2
N2T N 0.5703(10) -0.0631(17) -0.0510(9) 0.035(2) Uani 0.162(3) 1 d PDU B -2
C6T C 0.4989(13) -0.026(2) -0.0351(9) 0.035(3) Uani 0.162(3) 1 d PDU B -2
C7T C 0.4198(11) -0.0466(17) -0.0902(9) 0.034(3) Uani 0.162(3) 1 d PDU B -2
H7T H 0.3719 -0.0215 -0.0786 0.041 Uiso 0.162(3) 1 calc PR B -2
C8T C 0.4063(12) -0.1039(19) -0.1645(9) 0.037(3) Uani 0.162(3) 1 d PDU B -2
H8T H 0.3494 -0.1184 -0.2035 0.045 Uiso 0.162(3) 1 calc PR B -2
C9T C 0.4744(14) -0.139(2) -0.1807(11) 0.037(3) Uani 0.162(3) 1 d PDU B -2
H9T H 0.4659 -0.1785 -0.2313 0.045 Uiso 0.162(3) 1 calc PR B -2
C10T C 0.5568(13) -0.1170(18) -0.1238(10) 0.040(3) Uani 0.162(3) 1 d PDU B -2
H10T H 0.6051 -0.1407 -0.1362 0.048 Uiso 0.162(3) 1 calc PR B -2
N3S N 0.0772(11) -0.0572(9) 0.4497(10) 0.0467(15) Uani 0.440(3) 1 d PDU C -1
C11S C 0.0269(9) 0.0039(8) 0.4752(9) 0.0387(14) Uani 0.440(3) 1 d PDU C -1
C12S C 0.0168(8) 0.0641(8) 0.4522(9) 0.0451(16) Uani 0.440(3) 1 d PDU C -1
H12S H -0.0204 0.1026 0.4683 0.054 Uiso 0.440(3) 1 calc PR C -1
C13S C 0.0590(9) 0.0724(9) 0.4052(9) 0.0479(18) Uani 0.440(3) 1 d PDU C -1
H13S H 0.0530 0.1170 0.3904 0.057 Uiso 0.440(3) 1 calc PR C -1
C14S C 0.1085(13) 0.0152(9) 0.3814(11) 0.0466(16) Uani 0.440(3) 1 d PDU C -1
H14S H 0.1337 0.0155 0.3453 0.056 Uiso 0.440(3) 1 calc PR C -1
C15S C 0.1227(13) -0.0441(11) 0.4093(13) 0.0484(17) Uani 0.440(3) 1 d PDU C -1
H15S H 0.1667 -0.0770 0.3994 0.058 Uiso 0.440(3) 1 calc PR C -1
N4S N -0.0742(11) 0.0427(9) 0.5426(10) 0.0467(15) Uani 0.440(3) 1 d PDU C -1
C16S C -0.0157(10) -0.0121(9) 0.5238(10) 0.0387(14) Uani 0.440(3) 1 d PDU C -1
C17S C 0.0009(9) -0.0670(9) 0.5527(10) 0.0451(16) Uani 0.440(3) 1 d PDU C -1
H17S H 0.0427 -0.1019 0.5404 0.054 Uiso 0.440(3) 1 calc PR C -1
C18S C -0.0401(9) -0.0757(10) 0.6002(10) 0.0479(18) Uani 0.440(3) 1 d PDU C -1
H18S H -0.0248 -0.1131 0.6229 0.057 Uiso 0.440(3) 1 calc PR C -1
C19S C -0.1027(13) -0.0288(10) 0.6126(12) 0.0466(16) Uani 0.440(3) 1 d PDU C -1
H19S H -0.1414 -0.0403 0.6356 0.056 Uiso 0.440(3) 1 calc PR C -1
C20S C -0.1100(13) 0.0361(12) 0.5916(13) 0.0484(17) Uani 0.440(3) 1 d PDU C -1
H20S H -0.1418 0.0781 0.6127 0.058 Uiso 0.440(3) 1 calc PR C -1
N3T N 0.085(2) -0.0887(13) 0.3905(19) 0.050(3) Uani 0.060(3) 1 d PDU C -2
C11T C 0.0518(14) -0.0269(12) 0.4391(13) 0.045(3) Uani 0.060(3) 1 d PDU C -2
C12T C 0.0652(18) 0.0517(12) 0.4482(16) 0.049(4) Uani 0.060(3) 1 d PDU C -2
H12T H 0.0442 0.0934 0.4828 0.058 Uiso 0.060(3) 1 calc PR C -2
C13T C 0.109(2) 0.0744(14) 0.4086(18) 0.048(4) Uani 0.060(3) 1 d PDU C -2
H13T H 0.1200 0.1312 0.4170 0.058 Uiso 0.060(3) 1 calc PR C -2
C14T C 0.136(3) 0.0143(17) 0.358(2) 0.052(4) Uani 0.060(3) 1 d PDU C -2
H14T H 0.1622 0.0277 0.3279 0.063 Uiso 0.060(3) 1 calc PR C -2
C15T C 0.125(3) -0.0668(17) 0.350(2) 0.050(3) Uani 0.060(3) 1 d PDU C -2
H15T H 0.1457 -0.1084 0.3158 0.060 Uiso 0.060(3) 1 calc PR C -2
N4T N -0.023(3) 0.0026(14) 0.529(2) 0.050(3) Uani 0.060(3) 1 d PDU C -2
C16T C 0.012(2) -0.0582(12) 0.482(2) 0.045(3) Uani 0.060(3) 1 d PDU C -2
C17T C -0.005(3) -0.1379(13) 0.469(2) 0.049(4) Uani 0.060(3) 1 d PDU C -2
H17T H 0.0148 -0.1794 0.4333 0.058 Uiso 0.060(3) 1 calc PR C -2
C18T C -0.052(3) -0.1624(16) 0.506(2) 0.048(4) Uani 0.060(3) 1 d PDU C -2
H18T H -0.0598 -0.2189 0.4989 0.058 Uiso 0.060(3) 1 calc PR C -2
C19T C -0.085(3) -0.1042(19) 0.552(3) 0.052(4) Uani 0.060(3) 1 d PDU C -2
H19T H -0.1240 -0.1203 0.5724 0.063 Uiso 0.060(3) 1 calc PR C -2
C20T C -0.063(3) -0.0208(18) 0.568(3) 0.050(3) Uani 0.060(3) 1 d PDU C -2
H20T H -0.0760 0.0212 0.6088 0.060 Uiso 0.060(3) 1 calc PR C -2
Cl1 Cl -0.07836(9) 0.12095(8) 0.84506(8) 0.0597(3) Uani 1 1 d . . .
Na1 Na 0.0000 0.5000 0.5000 0.0528(7) Uani 1 2 d SDU . .
O1S O 0.0721(2) 0.4649(2) 0.60354(18) 0.0506(8) Uani 1 1 d DU . .
H1SA H 0.1241(15) 0.459(3) 0.611(2) 0.061 Uiso 1 1 d D . .
H1SB H 0.057(2) 0.479(3) 0.6413(17) 0.061 Uiso 1 1 d D . .
O2S O 0.1359(3) 0.4882(3) 0.4726(2) 0.0756(11) Uani 1 1 d DU . .
H2SA H 0.1600(18) 0.5231(13) 0.4633(8) 0.091 Uiso 1 1 d D . .
H2SB H 0.177(2) 0.474(3) 0.501(3) 0.091 Uiso 1 1 d D . .
O3S O -0.0531(3) 0.3507(2) 0.4091(2) 0.0789(13) Uani 1 1 d DU . .
H3SA H -0.104(2) 0.337(2) 0.376(2) 0.095 Uiso 1 1 d D . .
H3SB H -0.0412(14) 0.3214(19) 0.4325(19) 0.166 Uiso 1 1 d D . .
Na3 Na 0.0286(2) 0.24112(18) 1.09342(17) 0.0554(7) Uani 0.6681(6) 1 d PDU A 1
O4S O -0.0239(4) 0.2946(3) 1.1930(3) 0.0614(13) Uani 0.6681(6) 1 d PDU A 1
H4SA H -0.0366(14) 0.3445(12) 1.2071(15) 0.074 Uiso 0.6681(6) 1 d PD A 1
H4SB H -0.073(3) 0.267(2) 1.190(3) 0.074 Uiso 0.6681(6) 1 d PD A 1
O5S O 0.1333(5) 0.1638(4) 1.1433(4) 0.0868(17) Uani 0.6681(6) 1 d PDU A 1
H5SA H 0.156(4) 0.129(4) 1.116(3) 0.104 Uiso 0.6681(6) 1 d PD A 1
H5SB H 0.116(4) 0.142(4) 1.168(4) 0.104 Uiso 0.6681(6) 1 d PD A 1
O6S O -0.0727(5) 0.1171(4) 1.0067(5) 0.109(2) Uani 0.6681(6) 1 d PDU A 1
H6SA H -0.103(5) 0.115(4) 0.961(2) 0.131 Uiso 0.6681(6) 1 d PD A 1
H6SB H -0.103(5) 0.077(4) 1.006(3) 0.131 Uiso 0.6681(6) 1 d PD A 1
O7S O -0.0487(3) 0.3109(3) 1.0151(3) 0.0489(10) Uani 0.6681(6) 1 d PDU A 1
H7SA H -0.077(2) 0.341(2) 1.0394(19) 0.059 Uiso 0.6681(6) 1 d PD A 1
H7SB H -0.078(2) 0.285(2) 0.9700(11) 0.059 Uiso 0.6681(6) 1 d PD A 1
O8S O 0.1433(3) 0.3675(3) 1.1624(3) 0.0547(11) Uani 0.6681(6) 1 d PDU A 1
H8SA H 0.1918(17) 0.356(3) 1.182(2) 0.066 Uiso 0.6681(6) 1 d PD A 1
H8SB H 0.132(3) 0.405(2) 1.1983(17) 0.066 Uiso 0.6681(6) 1 d PD A 1
O9S O 0.1075(3) 0.2293(3) 1.0038(3) 0.0604(12) Uani 0.6681(6) 1 d PDU A 1
H9SA H 0.069(2) 0.199(2) 0.9580(13) 0.073 Uiso 0.6681(6) 1 d PD A 1
H9SB H 0.1511(19) 0.209(3) 1.011(2) 0.073 Uiso 0.6681(6) 1 d PD A 1
Na2 Na 0.09597(14) 0.37688(13) 1.04436(12) 0.0604(5) Uani 1 1 d DU A .
O10S O 0.06001(19) 0.41428(18) 0.93851(18) 0.0407(7) Uani 1 1 d DU . .
H10Y H 0.0126(14) 0.424(2) 0.918(2) 0.049 Uiso 1 1 d D . .
H10Z H 0.0992(18) 0.4575(19) 0.955(2) 0.049 Uiso 1 1 d D . .
O11S O 0.0869(2) 0.5201(2) 1.1205(2) 0.0599(9) Uani 1 1 d DU . .
H11Y H 0.089(3) 0.562(2) 1.1655(18) 0.072 Uiso 1 1 d D . .
H11Z H 0.128(3) 0.5527(19) 1.115(2) 0.072 Uiso 1 1 d D . .
Cl2 Cl 0.7952(3) 0.3012(3) 0.6464(2) 0.0448(10) Uani 0.488(3) 1 d PU D 1
Cl3 Cl 0.74512(16) 0.37567(14) 0.56628(12) 0.0372(7) Uani 0.490(4) 1 d PU E 2
Cl2A Cl 0.8278(8) 0.2980(8) 0.6460(7) 0.049(2) Uani 0.190(5) 1 d PU F 3
O2T O 0.7439(8) 0.3818(7) 0.5157(7) 0.062(3) Uani 0.331(10) 1 d PU G 4
O1T O 0.8232(7) 0.2572(7) 0.6638(5) 0.070(3) Uani 0.459(12) 1 d PU H 5
O3T O 0.7132(13) 0.3463(11) 0.5811(11) 0.051(3) Uani 0.200(10) 1 d PU I 6
O5T O 0.7525(14) 0.3493(12) 0.4614(12) 0.057(4) Uani 0.179(9) 1 d PU J 7
O4T O 0.7692(16) 0.3580(14) 0.6263(12) 0.053(3) Uani 0.161(8) 1 d PU K 8
O12S O 0.0729(2) 0.5523(2) 0.75230(19) 0.0553(9) Uani 1 1 d DU . .
H12Y H 0.0306(19) 0.573(3) 0.759(2) 0.066 Uiso 1 1 d D . .
H12Z H 0.101(2) 0.5372(18) 0.7853(18) 0.066 Uiso 1 1 d D . .
O13S O 0.0074(3) 0.2937(2) 0.5168(2) 0.0744(12) Uani 1 1 d DU . .
H13Y H -0.034(3) 0.299(3) 0.540(3) 0.089 Uiso 1 1 d D . .
H13Z H 0.035(3) 0.3463(17) 0.542(3) 0.089 Uiso 1 1 d D . .
O14S O -0.2244(3) 0.3177(3) 0.3025(2) 0.0786(13) Uani 1 1 d DU . .
H14Y H -0.259(3) 0.312(3) 0.325(3) 0.094 Uiso 1 1 d D . .
H14Z H -0.231(4) 0.361(2) 0.296(3) 0.094 Uiso 1 1 d D . .
O15S O -0.0641(2) 0.2171(3) 0.5825(2) 0.0693(11) Uani 1 1 d U . .
O16S O 0.0936(3) 0.5131(3) 1.2547(3) 0.0867(13) Uani 1 1 d DU . .
H16Y H 0.063(3) 0.500(3) 1.277(3) 0.104 Uiso 1 1 d D . .
H16Z H 0.1481(15) 0.529(4) 1.288(3) 0.104 Uiso 1 1 d D . .
O17S O 0.1750(3) 0.2621(3) 0.5103(2) 0.0547(14) Uani 0.746(5) 1 d PDU A 1
H17Y H 0.1188(14) 0.256(3) 0.499(4) 0.066 Uiso 0.746(5) 1 d PD A 1
H17Z H 0.194(3) 0.3137(16) 0.527(4) 0.066 Uiso 0.746(5) 1 d PD A 1
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14 Mn2 O2 94.06(10) 2_667 .
O14 Mn2 N7 170.85(12) 2_667 .
O2 Mn2 N7 91.89(11) . .
O14 Mn2 N6 90.72(12) 2_667 .
O2 Mn2 N6 170.64(11) . .
N7 Mn2 N6 82.45(12) . .
O14 Mn2 O18 95.81(10) 2_667 2_667
O2 Mn2 O18 100.22(9) . 2_667
N7 Mn2 O18 89.95(11) . 2_667
N6 Mn2 O18 87.28(10) . 2_667
O14 Mn2 N5 91.17(11) 2_667 .
O2 Mn2 N5 92.66(10) . .
N7 Mn2 N5 81.61(12) . .
N6 Mn2 N5 79.18(11) . .
O18 Mn2 N5 164.84(10) 2_667 .
O9 Mn3 O3 94.35(10) . .
O9 Mn3 N10 89.42(11) . .
O3 Mn3 N10 171.69(11) . .
O9 Mn3 N9 169.95(11) . .
O3 Mn3 N9 93.27(11) . .
N10 Mn3 N9 82.20(12) . .
O9 Mn3 O17 96.74(10) . .
O3 Mn3 O17 93.93(9) . .
N10 Mn3 O17 92.97(10) . .
N9 Mn3 O17 89.27(11) . .
O9 Mn3 N8 93.06(10) . .
O3 Mn3 N8 93.37(10) . .
N10 Mn3 N8 79.02(11) . .
N9 Mn3 N8 79.95(11) . .
O17 Mn3 N8 167.30(9) . .
O4 Mn4 O10 103.88(9) 2_667 .
O4 Mn4 O18 90.33(9) 2_667 .
O10 Mn4 O18 165.72(9) . .
O4 Mn4 O17 154.17(9) 2_667 .
O10 Mn4 O17 99.65(9) . .
O18 Mn4 O17 66.72(8) . .
O4 Mn4 O13 103.22(9) 2_667 .
O10 Mn4 O13 89.51(9) . .
O18 Mn4 O13 85.75(9) . .
O17 Mn4 O13 87.38(9) . .
O4 Mn4 O4 82.44(9) 2_667 .
O10 Mn4 O4 95.96(9) . .
O18 Mn4 O4 87.25(9) . .
O17 Mn4 O4 84.68(8) . .
O13 Mn4 O4 171.01(9) . .
O4 Mn4 P5 122.09(7) 2_667 .
O10 Mn4 P5 133.10(7) . .
O18 Mn4 P5 33.49(6) . .
O17 Mn4 P5 33.45(6) . .
O13 Mn4 P5 88.74(7) . .
O4 Mn4 P5 82.31(6) . .
N1 C15 C16 112.6(3) . .
C21 C16 C17 118.3(4) . .
C21 C16 C15 122.0(4) . .
C17 C16 C15 119.5(4) . .
C18 C17 C16 121.8(4) . .
C17 C18 C19 118.7(3) . .
C17 C18 C22 120.4(3) . .
C19 C18 C22 120.9(3) . .
C20 C19 C18 120.4(4) . .
C19 C20 C21 119.7(4) . .
C16 C21 C20 121.1(4) . .
N5 C22 C18 114.7(3) . .
N5 C23 C24 109.7(3) . .
N6 C24 C23 108.7(3) . .
C26 C25 N6 110.6(3) . .
N7 C26 C25 110.0(3) . .
N7 C27 C28 112.3(3) . .
N5 C28 C27 111.2(3) . .
N1 C29 C30 110.6(3) . .
C31 C30 C35 118.4(4) . .
C31 C30 C29 119.4(3) . .
C35 C30 C29 122.2(3) . .
C32 C31 C30 122.5(4) . .
C31 C32 C33 118.3(3) . .
C31 C32 C36 119.7(3) . .
C33 C32 C36 122.0(3) . .
C34 C33 C32 120.0(4) . .
C33 C34 C35 120.2(4) . .
C30 C35 C34 120.6(4) . .
N8 C36 C32 115.8(3) . .
N8 C37 C38 109.7(3) . .
N9 C38 C37 110.3(3) . .
N9 C39 C40 111.8(3) . .
N10 C40 C39 109.2(3) . .
N10 C41 C42 112.0(3) . .
N8 C42 C41 109.9(3) . .
C1 N1 C29 112.2(3) . .
C1 N1 C15 110.8(3) . .
C29 N1 C15 111.0(3) . .
C28 N5 C22 113.1(3) . .
C28 N5 C23 113.7(3) . .
C22 N5 C23 111.6(3) . .
C28 N5 Mn2 99.4(2) . .
C22 N5 Mn2 110.9(2) . .
C23 N5 Mn2 107.2(2) . .
C24 N6 C25 113.3(3) . .
C24 N6 Mn2 108.9(2) . .
C25 N6 Mn2 111.5(2) . .
C27 N7 C26 112.7(3) . .
C27 N7 Mn2 112.9(2) . .
C26 N7 Mn2 106.5(2) . .
C42 N8 C36 113.1(3) . .
C42 N8 C37 113.0(3) . .
C36 N8 C37 113.1(3) . .
C42 N8 Mn3 101.4(2) . .
C36 N8 Mn3 109.06(19) . .
C37 N8 Mn3 106.2(2) . .
C39 N9 C38 113.2(3) . .
C39 N9 Mn3 111.4(2) . .
C38 N9 Mn3 107.8(2) . .
C41 N10 C40 113.1(3) . .
C41 N10 Mn3 115.5(2) . .
C40 N10 Mn3 106.2(2) . .
O5 Mn1 O1 96.4(3) . .
O5 Mn1 N4 91.7(3) . .
O1 Mn1 N4 171.8(2) . .
O5 Mn1 N3 170.3(3) . .
O1 Mn1 N3 91.0(3) . .
N4 Mn1 N3 80.8(3) . .
O5 Mn1 O21 90.2(3) . .
O1 Mn1 O21 90.6(2) . .
N4 Mn1 O21 90.4(2) . .
N3 Mn1 O21 96.1(2) . .
O5 Mn1 N2 92.1(2) . .
O1 Mn1 N2 97.8(2) . .
N4 Mn1 N2 80.8(2) . .
N3 Mn1 N2 80.7(2) . .
O21 Mn1 N2 171.0(3) . .
C14 N2 C8 112.8(5) . .
C14 N2 C9 112.4(5) . .
C8 N2 C9 112.9(5) . .
C14 N2 Mn1 101.8(4) . .
C8 N2 Mn1 109.7(4) . .
C9 N2 Mn1 106.4(4) . .
C10 N3 C11 114.0(6) . .
C10 N3 Mn1 106.9(4) . .
C11 N3 Mn1 112.4(4) . .
C12 N4 C13 112.9(6) . .
C12 N4 Mn1 107.0(5) . .
C13 N4 Mn1 114.0(4) . .
N1 C1 C2 113.0(4) . .
N1 C1 C2A 111.1(6) . .
C2 C1 C2A 2.0(7) . .
C3 C2 C7 117.7(6) . .
C3 C2 C1 120.2(5) . .
C7 C2 C1 122.0(6) . .
C2 C3 C4 122.0(6) . .
C3 C4 C5 118.3(6) . .
C3 C4 C8 120.1(6) . .
C5 C4 C8 121.4(6) . .
C6 C5 C4 120.4(6) . .
C7 C6 C5 120.5(6) . .
C6 C7 C2 121.1(6) . .
N2 C8 C4 118.7(6) . .
N2 C9 C10 110.3(5) . .
N3 C10 C9 110.2(5) . .
C12 C11 N3 109.4(6) . .
N4 C12 C11 108.2(5) . .
N4 C13 C14 112.4(5) . .
N2 C14 C13 110.6(5) . .
O7 P2 O8 111.2(5) . .
O7 P2 O5 109.8(3) . .
O8 P2 O5 112.3(6) . .
O7 P2 O6 107.0(3) . .
O8 P2 O6 109.4(5) . .
O5 P2 O6 106.7(3) . .
P2 O5 Mn1 135.6(4) . .
O5A Mn1A O1 92.4(7) . .
O5A Mn1A N4A 92.8(8) . .
O1 Mn1A N4A 174.3(7) . .
O5A Mn1A N3A 169.8(9) . .
O1 Mn1A N3A 93.0(7) . .
N4A Mn1A N3A 81.5(8) . .
O5A Mn1A O21A 93.1(9) . .
O1 Mn1A O21A 92.6(7) . .
N4A Mn1A O21A 89.3(7) . .
N3A Mn1A O21A 95.2(7) . .
O5A Mn1A N2A 90.9(7) . .
O1 Mn1A N2A 98.2(6) . .
N4A Mn1A N2A 79.5(6) . .
N3A Mn1A N2A 79.8(6) . .
O21A Mn1A N2A 168.3(8) . .
C8A N2A C14A 113.9(14) . .
C8A N2A C9A 115.1(15) . .
C14A N2A C9A 113.5(14) . .
C8A N2A Mn1A 103.4(11) . .
C14A N2A Mn1A 102.7(11) . .
C9A N2A Mn1A 106.5(10) . .
C10A N3A C11A 114.6(16) . .
C10A N3A Mn1A 110.1(12) . .
C11A N3A Mn1A 111.7(11) . .
C13A N4A C12A 114.9(17) . .
C13A N4A Mn1A 116.3(11) . .
C12A N4A Mn1A 103.2(15) . .
C7A C2A C3A 118.7(14) . .
C7A C2A C1 123.6(14) . .
C3A C2A C1 117.7(13) . .
C4A C3A C2A 120.5(16) . .
C3A C4A C5A 119.4(14) . .
C3A C4A C8A 119.6(15) . .
C5A C4A C8A 121.0(15) . .
C6A C5A C4A 120.5(16) . .
C5A C6A C7A 119.8(18) . .
C6A C7A C2A 121.1(16) . .
N2A C8A C4A 114.2(17) . .
N2A C9A C10A 114.0(14) . .
N3A C10A C9A 109.5(14) . .
N3A C11A C12A 108.5(15) . .
N4A C12A C11A 108.5(14) . .
N4A C13A C14A 111.0(14) . .
N2A C14A C13A 111.6(14) . .
O7A P2A O8A 119.0(17) . .
O7A P2A O5A 109.8(12) . .
O8A P2A O5A 109.9(18) . .
O7A P2A O6A 106.5(11) . .
O8A P2A O6A 103.4(18) . .
O5A P2A O6A 107.3(12) . .
P2A O5A Mn1A 139.4(14) . .
O4 P1 O1 112.45(13) . .
O4 P1 O3 110.88(13) . .
O1 P1 O3 107.82(13) . .
O4 P1 O2 109.80(13) . .
O1 P1 O2 108.15(13) . .
O3 P1 O2 107.58(13) . .
P1 O1 Mn1 145.34(16) . .
P1 O1 Mn1A 144.6(3) . .
Mn1 O1 Mn1A 5.4(3) . .
P1 O2 Mn2 136.60(14) . .
P1 O3 Mn3 136.00(15) . .
P1 O4 Mn4 128.70(14) . 2_667
P1 O4 Mn4 126.33(13) . .
Mn4 O4 Mn4 97.56(9) 2_667 .
O11 P3 O10 114.50(15) . .
O11 P3 O9 109.78(14) . .
O10 P3 O9 111.44(13) . .
O11 P3 O12 107.39(16) . .
O10 P3 O12 106.19(14) . .
O9 P3 O12 107.13(15) . .
P3 O9 Mn3 137.21(15) . .
P3 O10 Mn4 122.31(14) . .
P3 O12 Na2 128.59(15) . .
O16 P4 O14 111.54(15) . .
O16 P4 O13 112.40(15) . .
O14 P4 O13 111.20(14) . .
O16 P4 O15 106.60(15) . .
O14 P4 O15 105.64(14) . .
O13 P4 O15 109.11(14) . .
P4 O13 Mn4 135.05(14) . .
P4 O14 Mn2 131.04(15) . 2_667
O20 P5 O19 111.31(15) . .
O20 P5 O17 111.31(14) . .
O19 P5 O17 110.14(14) . .
O20 P5 O18 110.52(14) . .
O19 P5 O18 109.76(13) . .
O17 P5 O18 103.53(13) . .
O20 P5 Mn4 119.70(11) . .
O19 P5 Mn4 128.97(11) . .
O17 P5 Mn4 52.71(8) . .
O18 P5 Mn4 51.24(9) . .
P5 O17 Mn3 143.16(14) . .
P5 O17 Mn4 93.84(11) . .
Mn3 O17 Mn4 112.01(10) . .
P5 O18 Mn2 134.35(14) . 2_667
P5 O18 Mn4 95.27(11) . .
Mn2 O18 Mn4 113.31(10) 2_667 .
C5S N1S C1S 118.4(8) . .
C2S C1S N1S 120.1(7) . .
C2S C1S C6S 127.4(9) . .
N1S C1S C6S 112.5(8) . .
C1S C2S C3S 121.1(8) . .
C4S C3S C2S 119.1(9) . .
C3S C4S C5S 119.8(8) . .
N1S C5S C4S 121.4(9) . .
C10S N2S C6S 117.3(9) . .
C7S C6S N2S 120.5(7) . .
C7S C6S C1S 127.1(9) . .
N2S C6S C1S 112.3(8) . .
C6S C7S C8S 121.6(8) . .
C9S C8S C7S 118.2(9) . .
C8S C9S C10S 120.3(9) . .
N2S C10S C9S 121.9(9) . .
C5T N1T C1T 118.2(11) . .
C2T C1T N1T 119.8(9) . .
C2T C1T C6T 126.9(11) . .
N1T C1T C6T 113.3(10) . .
C1T C2T C3T 121.7(10) . .
C4T C3T C2T 118.8(10) . .
C3T C4T C5T 120.0(10) . .
N1T C5T C4T 121.5(11) . .
C10T N2T C6T 117.9(10) . .
C7T C6T N2T 120.4(9) . .
C7T C6T C1T 127.5(11) . .
N2T C6T C1T 112.0(10) . .
C6T C7T C8T 121.0(10) . .
C9T C8T C7T 119.2(10) . .
C8T C9T C10T 119.9(10) . .
N2T C10T C9T 121.5(12) . .
C15S N3S C11S 115.5(8) . .
C12S C11S N3S 121.2(7) . .
C12S C11S C16S 126.8(8) . .
N3S C11S C16S 111.9(7) . .
C11S C12S C13S 122.0(8) . .
C14S C13S C12S 117.3(8) . .
C13S C14S C15S 120.1(8) . .
N3S C15S C14S 122.8(9) . .
C20S N4S C16S 115.7(8) . .
C17S C16S N4S 120.7(7) . .
C17S C16S C11S 126.5(8) . .
N4S C16S C11S 112.6(7) . .
C16S C17S C18S 122.7(8) . .
C19S C18S C17S 116.9(8) . .
C18S C19S C20S 119.2(8) . .
N4S C20S C19S 122.9(9) . .
C15T N3T C11T 117.9(12) . .
C12T C11T N3T 120.2(10) . .
C12T C11T C16T 127.0(11) . .
N3T C11T C16T 112.5(10) . .
C11T C12T C13T 121.6(10) . .
C14T C13T C12T 118.4(11) . .
C13T C14T C15T 120.2(11) . .
N3T C15T C14T 121.5(13) . .
C20T N4T C16T 117.1(14) . .
C17T C16T N4T 120.0(11) . .
C17T C16T C11T 126.0(12) . .
N4T C16T C11T 112.8(11) . .
C16T C17T C18T 121.9(11) . .
C19T C18T C17T 118.2(12) . .
C18T C19T C20T 119.6(11) . .
N4T C20T C19T 121.6(13) . .
O1S Na1 O1S 179.999(1) . 2_566
O1S Na1 O2S 93.16(12) . 2_566
O1S Na1 O2S 86.84(12) 2_566 2_566
O1S Na1 O2S 86.84(12) . .
O1S Na1 O2S 93.16(12) 2_566 .
O2S Na1 O2S 179.999(1) 2_566 .
O1S Na1 O3S 91.58(12) . .
O1S Na1 O3S 88.42(12) 2_566 .
O2S Na1 O3S 92.72(16) 2_566 .
O2S Na1 O3S 87.28(16) . .
O1S Na1 O3S 88.42(12) . 2_566
O1S Na1 O3S 91.58(12) 2_566 2_566
O2S Na1 O3S 87.28(16) 2_566 2_566
O2S Na1 O3S 92.72(16) . 2_566
O3S Na1 O3S 179.999(1) . 2_566
O4S Na3 O6S 103.6(3) . .
O4S Na3 O8S 87.4(2) . .
O6S Na3 O8S 168.5(3) . .
O4S Na3 O5S 98.1(3) . .
O6S Na3 O5S 91.2(3) . .
O8S Na3 O5S 90.3(2) . .
O4S Na3 O7S 100.2(2) . .
O6S Na3 O7S 89.1(3) . .
O8S Na3 O7S 85.81(19) . .
O5S Na3 O7S 161.1(2) . .
O4S Na3 O9S 162.4(2) . .
O6S Na3 O9S 92.8(3) . .
O8S Na3 O9S 75.9(2) . .
O5S Na3 O9S 87.7(2) . .
O7S Na3 O9S 73.42(19) . .
O4S Na3 Na2 115.50(17) . .
O6S Na3 Na2 123.3(2) . .
O8S Na3 Na2 47.05(14) . .
O5S Na3 Na2 120.1(2) . .
O7S Na3 Na2 46.34(12) . .
O9S Na3 Na2 48.28(13) . .
Na2 O7S Na3 84.05(17) . .
Na2 O8S Na3 84.30(19) . .
Na2 O9S Na3 82.00(17) . .
O7S Na2 O8S 90.05(19) . .
O7S Na2 O12 162.53(16) . .
O8S Na2 O12 90.38(16) . .
O7S Na2 O11S 99.20(16) . .
O8S Na2 O11S 84.72(17) . .
O12 Na2 O11S 98.24(13) . .
O7S Na2 O10S 96.54(17) . .
O8S Na2 O10S 169.20(17) . .
O12 Na2 O10S 85.90(12) . .
O11S Na2 O10S 85.79(14) . .
O7S Na2 O9S 76.60(17) . .
O8S Na2 O9S 78.0(2) . .
O12 Na2 O9S 86.40(15) . .
O11S Na2 O9S 162.2(2) . .
O10S Na2 O9S 111.77(18) . .
O7S Na2 Na3 49.61(14) . .
O8S Na2 Na3 48.65(14) . .
O12 Na2 Na3 120.63(12) . .
O11S Na2 Na3 114.47(13) . .
O10S Na2 Na3 141.20(12) . .
O9S Na2 Na3 49.72(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 O14 1.890(2) 2_667
Mn2 O2 1.917(2) .
Mn2 N7 2.038(3) .
Mn2 N6 2.069(3) .
Mn2 O18 2.121(2) 2_667
Mn2 N5 2.312(3) .
Mn3 O9 1.890(2) .
Mn3 O3 1.918(2) .
Mn3 N10 2.050(3) .
Mn3 N9 2.055(3) .
Mn3 O17 2.116(2) .
Mn3 N8 2.335(3) .
Mn4 O4 2.115(2) 2_667
Mn4 O10 2.117(2) .
Mn4 O18 2.196(2) .
Mn4 O17 2.236(2) .
Mn4 O13 2.239(2) .
Mn4 O4 2.259(2) .
Mn4 P5 2.8048(10) .
C15 N1 1.470(5) .
C15 C16 1.500(5) .
C16 C21 1.373(6) .
C16 C17 1.400(5) .
C17 C18 1.380(5) .
C18 C19 1.390(5) .
C18 C22 1.517(5) .
C19 C20 1.389(5) .
C20 C21 1.389(6) .
C22 N5 1.485(5) .
C23 N5 1.487(5) .
C23 C24 1.523(5) .
C24 N6 1.482(5) .
C25 C26 1.505(5) .
C25 N6 1.505(5) .
C26 N7 1.503(4) .
C27 N7 1.498(4) .
C27 C28 1.536(5) .
C28 N5 1.470(5) .
C29 N1 1.469(5) .
C29 C30 1.517(5) .
C30 C31 1.382(5) .
C30 C35 1.386(6) .
C31 C32 1.379(5) .
C32 C33 1.406(5) .
C32 C36 1.512(5) .
C33 C34 1.384(5) .
C34 C35 1.388(6) .
C36 N8 1.488(4) .
C37 N8 1.490(4) .
C37 C38 1.509(5) .
C38 N9 1.493(5) .
C39 N9 1.491(5) .
C39 C40 1.509(5) .
C40 N10 1.497(5) .
C41 N10 1.491(4) .
C41 C42 1.520(5) .
C42 N8 1.484(4) .
N1 C1 1.460(5) .
Mn1 O5 1.899(4) .
Mn1 O1 1.922(4) .
Mn1 N4 2.038(5) .
Mn1 N3 2.046(5) .
Mn1 O21 2.194(4) .
Mn1 N2 2.304(5) .
N2 C14 1.473(6) .
N2 C8 1.475(6) .
N2 C9 1.482(7) .
N3 C10 1.487(6) .
N3 C11 1.506(7) .
N4 C12 1.479(7) .
N4 C13 1.502(6) .
C1 C2 1.507(6) .
C1 C2A 1.511(9) .
C2 C3 1.393(7) .
C2 C7 1.397(7) .
C3 C4 1.393(7) .
C4 C5 1.400(7) .
C4 C8 1.530(7) .
C5 C6 1.377(7) .
C6 C7 1.375(7) .
C9 C10 1.524(7) .
C11 C12 1.490(7) .
C13 C14 1.527(7) .
P2 O7 1.500(5) .
P2 O8 1.513(6) .
P2 O5 1.561(5) .
P2 O6 1.570(5) .
Mn1A O5A 1.881(12) .
Mn1A O1 1.925(12) .
Mn1A N4A 2.046(12) .
Mn1A N3A 2.046(12) .
Mn1A O21A 2.187(12) .
Mn1A N2A 2.310(12) .
N2A C8A 1.466(14) .
N2A C14A 1.472(13) .
N2A C9A 1.476(13) .
N3A C10A 1.489(12) .
N3A C11A 1.498(13) .
N4A C13A 1.485(12) .
N4A C12A 1.485(13) .
C2A C7A 1.392(13) .
C2A C3A 1.397(13) .
C3A C4A 1.389(13) .
C4A C5A 1.392(13) .
C4A C8A 1.527(14) .
C5A C6A 1.378(13) .
C6A C7A 1.380(14) .
C9A C10A 1.517(13) .
C11A C12A 1.510(14) .
C13A C14A 1.522(13) .
P2A O7A 1.510(13) .
P2A O8A 1.520(15) .
P2A O5A 1.520(12) .
P2A O6A 1.594(13) .
P1 O4 1.527(2) .
P1 O1 1.531(2) .
P1 O3 1.535(2) .
P1 O2 1.536(2) .
O4 Mn4 2.115(2) 2_667
P3 O11 1.489(3) .
P3 O10 1.531(3) .
P3 O9 1.535(2) .
P3 O12 1.582(3) .
O12 Na2 2.401(3) .
P4 O16 1.502(3) .
P4 O14 1.534(3) .
P4 O13 1.538(3) .
P4 O15 1.584(3) .
O14 Mn2 1.890(2) 2_667
P5 O20 1.513(3) .
P5 O19 1.527(3) .
P5 O17 1.550(2) .
P5 O18 1.554(2) .
O18 Mn2 2.121(2) 2_667
N1S C5S 1.347(8) .
N1S C1S 1.390(8) .
C1S C2S 1.333(8) .
C1S C6S 1.482(8) .
C2S C3S 1.385(8) .
C3S C4S 1.342(8) .
C4S C5S 1.375(9) .
N2S C10S 1.348(8) .
N2S C6S 1.391(9) .
C6S C7S 1.331(8) .
C7S C8S 1.384(8) .
C8S C9S 1.340(8) .
C9S C10S 1.375(9) .
N1T C5T 1.346(9) .
N1T C1T 1.398(10) .
C1T C2T 1.328(9) .
C1T C6T 1.480(9) .
C2T C3T 1.383(9) .
C3T C4T 1.340(9) .
C4T C5T 1.378(10) .
N2T C10T 1.346(9) .
N2T C6T 1.401(9) .
C6T C7T 1.328(9) .
C7T C8T 1.385(9) .
C8T C9T 1.340(9) .
C9T C10T 1.378(10) .
N3S C15S 1.342(8) .
N3S C11S 1.400(8) .
C11S C12S 1.326(8) .
C11S C16S 1.477(8) .
C12S C13S 1.388(8) .
C13S C14S 1.339(8) .
C14S C15S 1.379(8) .
N4S C20S 1.343(8) .
N4S C16S 1.400(8) .
C16S C17S 1.323(8) .
C17S C18S 1.387(8) .
C18S C19S 1.346(8) .
C19S C20S 1.379(8) .
N3T C15T 1.346(9) .
N3T C11T 1.396(10) .
C11T C12T 1.327(9) .
C11T C16T 1.481(10) .
C12T C13T 1.385(9) .
C13T C14T 1.340(9) .
C14T C15T 1.378(10) .
N4T C20T 1.348(9) .
N4T C16T 1.396(10) .
C16T C17T 1.329(9) .
C17T C18T 1.385(9) .
C18T C19T 1.341(9) .
C19T C20T 1.379(10) .
Na1 O1S 2.410(3) .
Na1 O1S 2.410(3) 2_566
Na1 O2S 2.417(4) 2_566
Na1 O2S 2.417(4) .
Na1 O3S 2.460(4) .
Na1 O3S 2.460(4) 2_566
Na3 O4S 2.310(6) .
Na3 O6S 2.328(7) .
Na3 O8S 2.436(6) .
Na3 O5S 2.442(7) .
Na3 O7S 2.472(6) .
Na3 O9S 2.487(6) .
Na3 Na2 3.229(4) .
O7S Na2 2.348(5) .
O8S Na2 2.375(6) .
O9S Na2 2.434(5) .
Na2 O11S 2.417(4) .
Na2 O10S 2.425(4) .
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
N3 H3 O13 0.881(14) 2.102(17) 2.938(7) 158(3) 2_667
N3A H3A O13 0.903(16) 2.02(2) 2.873(18) 156(3) 2_667
N4 H4 O8 0.890(14) 1.92(2) 2.738(15) 152(2) .
N4A H4A O8A 0.900(16) 2.09(5) 2.92(5) 153(3) .
N6 H6 O19 0.908(18) 2.06(2) 2.921(4) 158(3) 2_667
N7 H7 O10 0.906(18) 2.37(3) 3.085(4) 136(3) .
N7 H7 O3 0.906(18) 2.58(3) 3.344(4) 142(3) .
N9 H9 O20 0.907(18) 2.29(2) 3.109(4) 149(3) .
N9 H9 O1 0.907(18) 2.61(3) 3.190(4) 122(3) .
N10 H10 O10S 0.904(18) 1.99(2) 2.877(4) 165(3) .
O21 H21A O10 0.784(16) 2.13(2) 2.837(6) 150(3) 2_667
O21 H21B O20 0.849(17) 1.84(2) 2.626(6) 153(3) .
O21A H21C O10 0.829(18) 2.29(4) 2.874(18) 128(4) 2_667
O21A H21D O20 0.822(18) 2.22(4) 2.88(2) 137(5) .
O6 H6P O20 0.826(19) 1.64(2) 2.461(6) 178(4) .
O6A H6PA O20 0.83(2) 1.77(3) 2.606(17) 178(4) .
O12 H12P O13 0.850(17) 1.823(19) 2.646(4) 162(4) .
O15 H15P O19 0.830(18) 1.724(18) 2.551(4) 173(4) .
O1S H1SA O6 0.820(17) 2.58(4) 3.247(7) 140(4) .
O1S H1SA O7 0.820(17) 2.15(2) 2.893(7) 150(3) .
O1S H1SA O6A 0.820(17) 2.08(3) 2.814(19) 150(4) .
O1S H1SA O7A 0.820(17) 2.74(3) 3.47(2) 148(3) .
O1S H1SB O12S 0.823(17) 2.04(3) 2.798(5) 154(5) .
O2S H2SB O7 0.850(17) 1.88(2) 2.698(6) 160(3) .
O2S H2SB O7A 0.850(17) 2.18(3) 2.995(17) 161(4) .
O2S H2SA O2T 0.832(17) 2.06(2) 2.838(12) 156.1(18) 2_666
O2S H2SA O5T 0.832(17) 2.25(3) 2.883(19) 132.9(14) 2_666
O2S H2SA Cl3 0.832(17) 2.680(18) 3.507(5) 173(3) 2_666
O3S H3SA O14S 0.828(17) 1.969(18) 2.793(6) 173(4) .
O3S H3SB O13S 0.827(18) 1.93(2) 2.713(6) 159(4) .
O4S H4SA O12S 0.865(18) 1.875(19) 2.731(6) 170(3) 2_567
O6S H6SA Cl1 0.903(19) 2.56(6) 3.313(9) 141(8) .
O7S H7SA O15 0.824(18) 2.28(3) 2.881(5) 130(3) 2_567
O7S H7SB Cl1 0.809(17) 2.99(3) 3.609(5) 135(4) .
O8S H8SB O16S 0.844(18) 2.03(2) 2.828(8) 158(4) .
O9S H9SA Cl1 0.871(18) 2.58(2) 3.416(6) 162(4) .
O9S H9SB O11 0.799(17) 2.51(4) 3.074(6) 129(4) .
O10S H10Y O11S 0.810(17) 2.03(2) 2.817(5) 165(4) 2_567
O10S H10Z O15 0.850(17) 1.96(2) 2.795(4) 166(3) .
O11S H11Y O16S 0.912(17) 2.31(4) 2.771(6) 111(3) .
O11S H11Z O16 0.925(18) 1.77(2) 2.680(4) 166(3) .
O12S H12Y O4S 0.805(18) 2.17(4) 2.731(6) 127(4) 2_567
O12S H12Y O16S 0.805(18) 2.35(4) 2.819(6) 118(4) 2_567
O12S H12Z O19 0.833(18) 2.01(2) 2.737(4) 145(3) .
O13S H13Y O15S 0.927(19) 2.07(5) 2.703(6) 124(5) .
O13S H13Z O1S 0.878(19) 1.91(2) 2.774(5) 167(5) .
O14S H14Y O5T 0.852(19) 2.54(5) 3.21(2) 137(6) 1_455
O14S H14Z O6 0.840(19) 1.97(3) 2.766(7) 158(5) 2_566
O14S H14Z O6A 0.840(19) 2.35(3) 3.145(18) 158(5) 2_566
O16S H16Y O12S 0.855(19) 2.14(3) 2.819(6) 136(5) 2_567
O16S H16Z Cl3 0.876(19) 2.69(4) 3.451(5) 146(5) 2_667
O16S H16Z O4T 0.876(19) 2.09(5) 2.79(2) 137(5) 2_667
O17S H17Y O13S 0.852(19) 2.02(4) 2.804(7) 153(6) .
O17S H17Z O7 0.839(19) 1.89(2) 2.727(7) 176(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 736 285 ' '
2 0.228 0.815 0.235 11 8 ' '
3 0.772 0.185 0.765 11 7 ' '
