#------------------------------------------------------------------------------
#$Date: 2018-10-29 09:33:49 +0200 (Mon, 29 Oct 2018) $
#$Revision: 211691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/35/7113513.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_7113513
loop_
_publ_author_name
'Moores, Audrey'
'Mézailles, Nicolas'
'Ricard, Louis'
'Mathey, François'
'Le Floch, Pascal'
_publ_section_title
;
 Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1914
_journal_page_last               1915
_journal_paper_doi               10.1039/b304243j
_journal_year                    2003
_chemical_formula_sum            'C106 H148 Fe N4 Na2 O16.5 P4'
_chemical_formula_weight         1967.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.190(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.679(1)
_cell_length_b                   13.722(1)
_cell_length_c                   30.639(1)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     20358.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17520
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_type   'multiple scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         10501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0737
_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)+(0.0909P)²+85.0889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                6551
_reflns_number_total             10501
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103817
_cod_data_source_file            b304243j.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2018-10-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C212 H296 Fe2 N8 Na4 O33 P8'
_cod_original_formula_weight         3935.99
_cod_original_formula_units_Z            4
_cod_original_cell_volume        20358.3(1.7)
_cod_original_sg_symbol_H-M      'C2/c     '
_cod_database_code               7113513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.126974(2) 0.074875(7) 0.741253(3) 0.05320(4) Uani 1 1 d .
P1 P 0.157496(4) 0.062796(14) 0.816116(6) 0.05581(7) Uani 1 1 d .
P2 P 0.106553(4) -0.041649(14) 0.765922(6) 0.05355(7) Uani 1 1 d .
P3 P 0.129946(4) 0.231466(14) 0.721931(6) 0.05398(7) Uani 1 1 d .
P4 P 0.111976(4) 0.052276(14) 0.662437(6) 0.05385(7) Uani 1 1 d .
Na1 Na 0.239858(6) -0.28179(2) 0.791545(9) 0.06714(11) Uani 1 1 d .
Na2 Na -0.030085(5) 0.16269(2) 0.608447(9) 0.06027(10) Uani 1 1 d .
O1 O 0.265088(10) -0.43883(4) 0.813200(16) 0.0724(2) Uani 1 1 d .
O2 O 0.238262(11) -0.35381(4) 0.864966(16) 0.0789(2) Uani 1 1 d .
O3 O 0.218055(9) -0.12365(4) 0.781791(17) 0.0688(2) Uani 1 1 d .
O4 O 0.268470(10) -0.15838(4) 0.853587(17) 0.0732(2) Uani 1 1 d .
O5 O 0.238933(10) -0.22848(4) 0.713424(17) 0.0748(2) Uani 1 1 d .
O6 O 0.210633(10) -0.39056(4) 0.722522(16) 0.0704(2) Uani 1 1 d .
O7 O 0.011690(10) 0.20413(4) 0.677072(16) 0.0731(2) Uani 1 1 d .
O8 O -0.032398(10) 0.33006(4) 0.637154(17) 0.0769(2) Uani 1 1 d .
O9 O -0.033972(12) 0.04795(4) 0.669792(17) 0.1022(2) Uani 1 1 d .
O10 O -0.022366(10) -0.01076(4) 0.596280(17) 0.0835(2) Uani 1 1 d .
O11 O -0.029679(10) 0.25732(4) 0.537066(16) 0.0773(2) Uani 1 1 d .
O12 O -0.070336(10) 0.13486(4) 0.536064(16) 0.0734(2) Uani 1 1 d .
N1 N 0.291550(12) -0.26419(5) 0.79576(2) 0.0689(2) Uani 1 1 d .
N2 N 0.187169(12) -0.29861(5) 0.78546(2) 0.0748(2) Uani 1 1 d .
N3 N 0.016902(11) 0.13130(4) 0.590616(19) 0.0604(2) Uani 1 1 d .
N4 N -0.076446(12) 0.19216(5) 0.62514(2) 0.0717(3) Uani 1 1 d .
C1 C 0.146770(13) -0.02102(5) 0.85119(2) 0.0534(3) Uani 1 1 d .
C2 C 0.125647(13) -0.08163(5) 0.82572(2) 0.0517(2) Uani 1 1 d .
C3 C 0.114446(12) 0.24903(5) 0.65857(2) 0.0475(2) Uani 1 1 d .
C4 C 0.112151(13) 0.16489(5) 0.63194(2) 0.0493(2) Uani 1 1 d .
C5 C 0.170674(14) 0.16841(5) 0.85380(2) 0.0540(3) Uani 1 1 d .
C6 C 0.158859(16) 0.20914(6) 0.88191(2) 0.0722(3) Uani 1 1 d .
H6 H 0.1435 0.1763 0.8840 0.087 Uiso 1 1 calc R
C7 C 0.167376(18) 0.29385(6) 0.90742(3) 0.0854(3) Uani 1 1 d .
H7 H 0.1581 0.3177 0.9263 0.103 Uiso 1 1 calc R
C8 C 0.189424(18) 0.34344(6) 0.90535(3) 0.0852(4) Uani 1 1 d .
H8 H 0.1956 0.4028 0.9222 0.102 Uiso 1 1 calc R
C9 C 0.202481(18) 0.30478(7) 0.87815(3) 0.0968(4) Uani 1 1 d .
H9 H 0.2180 0.3372 0.8767 0.116 Uiso 1 1 calc R
C10 C 0.193092(16) 0.21856(6) 0.85281(3) 0.0756(3) Uani 1 1 d .
H10 H 0.2024 0.1936 0.8343 0.091 Uiso 1 1 calc R
C11 C 0.161396(14) -0.02326(5) 0.90408(2) 0.0541(3) Uani 1 1 d .
C12 C 0.147125(14) -0.03378(5) 0.93333(2) 0.0548(3) Uani 1 1 d .
H12 H 0.1277 -0.0420 0.9193 0.066 Uiso 1 1 calc R
C13 C 0.160249(16) -0.03264(5) 0.98195(2) 0.0643(3) Uani 1 1 d .
H13 H 0.1498 -0.0406 1.0009 0.077 Uiso 1 1 calc R
C14 C 0.188570(17) -0.02002(6) 1.00341(3) 0.0764(3) Uani 1 1 d .
H14 H 0.1977 -0.0186 1.0370 0.092 Uiso 1 1 calc R
C15 C 0.203461(16) -0.00948(6) 0.97524(2) 0.0694(3) Uani 1 1 d .
H15 H 0.2229 -0.0012 0.9896 0.083 Uiso 1 1 calc R
C16 C 0.190136(15) -0.01091(5) 0.92647(2) 0.0590(3) Uani 1 1 d .
H16 H 0.2006 -0.0034 0.9076 0.071 Uiso 1 1 calc R
C17 C 0.117649(13) -0.16873(5) 0.84568(2) 0.0526(2) Uani 1 1 d .
C18 C 0.090100(14) -0.18896(5) 0.83572(2) 0.0607(3) Uani 1 1 d .
H18 H 0.0763 -0.1453 0.8161 0.073 Uiso 1 1 calc R
C19 C 0.081962(15) -0.27185(6) 0.85371(2) 0.0683(3) Uani 1 1 d .
H19 H 0.0629 -0.2841 0.8461 0.082 Uiso 1 1 calc R
C20 C 0.101295(16) -0.33411(6) 0.88196(2) 0.0700(3) Uani 1 1 d .
H20 H 0.0958 -0.3895 0.8947 0.084 Uiso 1 1 calc R
C21 C 0.128912(16) -0.31810(5) 0.89256(2) 0.0683(3) Uani 1 1 d .
H21 H 0.1425 -0.3627 0.9119 0.082 Uiso 1 1 calc R
C22 C 0.136667(15) -0.23417(5) 0.87416(2) 0.0584(3) Uani 1 1 d .
H22 H 0.1557 -0.2226 0.8818 0.070 Uiso 1 1 calc R
C23 C 0.090208(13) -0.14835(5) 0.73103(2) 0.0516(2) Uani 1 1 d .
C24 C 0.099622(14) -0.24488(5) 0.73984(2) 0.0607(3) Uani 1 1 d .
H24 H 0.1155 -0.2598 0.7676 0.073 Uiso 1 1 calc R
C25 C 0.086088(15) -0.31850(6) 0.70857(2) 0.0693(3) Uani 1 1 d .
H25 H 0.0927 -0.3835 0.7155 0.083 Uiso 1 1 calc R
C26 C 0.063539(16) -0.30012(6) 0.66813(3) 0.0804(3) Uani 1 1 d .
H26 H 0.0548 -0.3515 0.6466 0.096 Uiso 1 1 calc R
C27 C 0.053398(15) -0.20612(6) 0.65857(3) 0.0754(3) Uani 1 1 d .
H27 H 0.0374 -0.1923 0.6309 0.091 Uiso 1 1 calc R
C28 C 0.066888(14) -0.13276(6) 0.68990(2) 0.0637(3) Uani 1 1 d .
H28 H 0.0599 -0.0683 0.6829 0.076 Uiso 1 1 calc R
C29 C 0.115082(14) 0.32711(5) 0.74628(2) 0.0553(3) Uani 1 1 d .
C30 C 0.131656(16) 0.37079(5) 0.78875(2) 0.0677(3) Uani 1 1 d .
H30 H 0.1502 0.3491 0.8045 0.081 Uiso 1 1 calc R
C31 C 0.122154(18) 0.44518(6) 0.80912(3) 0.0790(3) Uani 1 1 d .
H31 H 0.1340 0.4738 0.8382 0.095 Uiso 1 1 calc R
C32 C 0.095583(17) 0.47668(6) 0.78690(3) 0.0768(3) Uani 1 1 d .
H32 H 0.0889 0.5273 0.8008 0.092 Uiso 1 1 calc R
C33 C 0.078402(15) 0.43598(6) 0.74472(2) 0.0685(3) Uani 1 1 d .
H33 H 0.0600 0.4589 0.7291 0.082 Uiso 1 1 calc R
C34 C 0.088190(14) 0.36032(5) 0.72475(2) 0.0612(3) Uani 1 1 d .
H34 H 0.0761 0.3313 0.6959 0.073 Uiso 1 1 calc R
C35 C 0.105977(13) 0.34562(5) 0.63762(2) 0.0494(2) Uani 1 1 d .
C36 C 0.120303(15) 0.42852(5) 0.65915(2) 0.0606(3) Uani 1 1 d .
H36 H 0.1371 0.4215 0.6863 0.073 Uiso 1 1 calc R
C37 C 0.111234(17) 0.52137(6) 0.64276(2) 0.0732(3) Uani 1 1 d .
H37 H 0.1217 0.5766 0.6587 0.088 Uiso 1 1 calc R
C38 C 0.086986(18) 0.53376(6) 0.60330(3) 0.0823(4) Uani 1 1 d .
H38 H 0.0804 0.5972 0.5921 0.099 Uiso 1 1 calc R
C39 C 0.072617(16) 0.45244(6) 0.58051(3) 0.0779(3) Uani 1 1 d .
H39 H 0.0563 0.4605 0.5527 0.093 Uiso 1 1 calc R
C40 C 0.081324(14) 0.35848(6) 0.59699(2) 0.0604(3) Uani 1 1 d .
H40 H 0.0708 0.3036 0.5810 0.072 Uiso 1 1 calc R
C41 C 0.106683(13) 0.16574(5) 0.58061(2) 0.0493(2) Uani 1 1 d .
C42 C 0.121585(14) 0.22607(5) 0.56240(2) 0.0604(3) Uani 1 1 d .
H42 H 0.1353 0.2682 0.5834 0.073 Uiso 1 1 calc R
C43 C 0.116951(15) 0.22616(6) 0.51478(2) 0.0704(3) Uani 1 1 d .
H43 H 0.1276 0.2675 0.5036 0.084 Uiso 1 1 calc R
C44 C 0.097018(16) 0.16676(6) 0.48326(3) 0.0731(3) Uani 1 1 d .
H44 H 0.0937 0.1673 0.4505 0.088 Uiso 1 1 calc R
C45 C 0.081889(15) 0.10621(6) 0.50025(2) 0.0673(3) Uani 1 1 d .
H45 H 0.0678 0.0658 0.4789 0.081 Uiso 1 1 calc R
C46 C 0.087320(14) 0.10463(5) 0.54874(2) 0.0552(3) Uani 1 1 d .
H46 H 0.0774 0.0604 0.5601 0.066 Uiso 1 1 calc R
C47 C 0.127321(13) -0.04045(5) 0.63715(2) 0.0467(2) Uani 1 1 d .
C48 C 0.122077(15) -0.13920(5) 0.64342(2) 0.0585(3) Uani 1 1 d .
H48 H 0.1114 -0.1556 0.6611 0.070 Uiso 1 1 calc R
C49 C 0.132254(15) -0.21115(5) 0.62427(2) 0.0662(3) Uani 1 1 d .
H49 H 0.1284 -0.2770 0.6291 0.079 Uiso 1 1 calc R
C50 C 0.147969(15) -0.19282(5) 0.59803(2) 0.0643(3) Uani 1 1 d .
H50 H 0.1547 -0.2441 0.5847 0.077 Uiso 1 1 calc R
C51 C 0.153277(14) -0.09746(5) 0.59231(2) 0.0574(3) Uani 1 1 d .
H51 H 0.1640 -0.0822 0.5745 0.069 Uiso 1 1 calc R
C52 C 0.143554(13) -0.02213(5) 0.61152(2) 0.0555(3) Uani 1 1 d .
H52 H 0.1480 0.0432 0.6071 0.067 Uiso 1 1 calc R
C53 C 0.271057(16) -0.46619(6) 0.86069(2) 0.0793(3) Uani 1 1 d .
H53A H 0.2859 -0.4243 0.8826 0.095 Uiso 1 1 calc R
H53B H 0.2775 -0.5347 0.8658 0.095 Uiso 1 1 calc R
C54 C 0.245771(17) -0.45544(6) 0.87038(3) 0.0825(4) Uani 1 1 d .
H54A H 0.2306 -0.4953 0.8478 0.099 Uiso 1 1 calc R
H54B H 0.2493 -0.4774 0.9030 0.099 Uiso 1 1 calc R
C55 C 0.213020(17) -0.33292(7) 0.87095(3) 0.0938(4) Uani 1 1 d .
H55A H 0.2129 -0.2635 0.8797 0.113 Uiso 1 1 calc R
H55B H 0.2123 -0.3730 0.8973 0.113 Uiso 1 1 calc R
C56 C 0.187643(16) -0.35364(7) 0.82613(3) 0.0894(3) Uani 1 1 d .
H56A H 0.1871 -0.4241 0.8188 0.107 Uiso 1 1 calc R
H56B H 0.1709 -0.3378 0.8319 0.107 Uiso 1 1 calc R
C57 C 0.176974(16) -0.19642(6) 0.78457(3) 0.0856(3) Uani 1 1 d .
H57A H 0.1566 -0.1955 0.7681 0.103 Uiso 1 1 calc R
H57B H 0.1818 -0.1736 0.8175 0.103 Uiso 1 1 calc R
C58 C 0.189062(15) -0.12930(6) 0.76002(3) 0.0758(3) Uani 1 1 d .
H58A H 0.1836 -0.1514 0.7268 0.091 Uiso 1 1 calc R
H58B H 0.1813 -0.0634 0.7592 0.091 Uiso 1 1 calc R
C59 C 0.227831(16) -0.06317(6) 0.82245(3) 0.0776(3) Uani 1 1 d .
H59A H 0.2223 -0.0897 0.8475 0.093 Uiso 1 1 calc R
H59B H 0.2202 0.0035 0.8144 0.093 Uiso 1 1 calc R
C60 C 0.258727(17) -0.06160(6) 0.83916(3) 0.0810(3) Uani 1 1 d .
H60A H 0.2641 -0.0400 0.8132 0.097 Uiso 1 1 calc R
H60B H 0.2668 -0.0160 0.8662 0.097 Uiso 1 1 calc R
C61 C 0.297388(16) -0.16844(6) 0.86660(3) 0.0793(3) Uani 1 1 d .
H61A H 0.3040 -0.2254 0.8879 0.095 Uiso 1 1 calc R
H61B H 0.3068 -0.1098 0.8846 0.095 Uiso 1 1 calc R
C62 C 0.305133(16) -0.18112(6) 0.82592(3) 0.0788(3) Uani 1 1 d .
H62A H 0.3004 -0.1210 0.8065 0.095 Uiso 1 1 calc R
H62B H 0.3254 -0.1900 0.8378 0.095 Uiso 1 1 calc R
C63 C 0.288226(15) -0.44334(6) 0.79961(2) 0.0727(3) Uani 1 1 d .
H63A H 0.2814 -0.4496 0.7647 0.087 Uiso 1 1 calc R
H63B H 0.2993 -0.5021 0.8139 0.087 Uiso 1 1 calc R
C64 C 0.306609(16) -0.35337(6) 0.81541(3) 0.0733(3) Uani 1 1 d .
H64A H 0.3144 -0.3494 0.8505 0.088 Uiso 1 1 calc R
H64B H 0.3222 -0.3598 0.8052 0.088 Uiso 1 1 calc R
C65 C 0.289042(16) -0.24823(7) 0.74658(3) 0.0798(3) Uani 1 1 d .
H65A H 0.2871 -0.3120 0.7304 0.096 Uiso 1 1 calc R
H65B H 0.3061 -0.2168 0.7472 0.096 Uiso 1 1 calc R
C66 C 0.264515(15) -0.18495(7) 0.71880(3) 0.0801(3) Uani 1 1 d .
H66A H 0.2664 -0.1216 0.7353 0.096 Uiso 1 1 calc R
H66B H 0.2645 -0.1721 0.6870 0.096 Uiso 1 1 calc R
C67 C 0.229588(16) -0.29990(7) 0.67698(3) 0.0844(4) Uani 1 1 d .
H67A H 0.2439 -0.3507 0.6825 0.101 Uiso 1 1 calc R
H67B H 0.2257 -0.2695 0.6457 0.101 Uiso 1 1 calc R
C68 C 0.204190(16) -0.34337(7) 0.67793(3) 0.0802(3) Uani 1 1 d .
H68A H 0.1902 -0.2919 0.6735 0.096 Uiso 1 1 calc R
H68B H 0.1965 -0.3912 0.6518 0.096 Uiso 1 1 calc R
C69 C 0.187492(15) -0.42817(6) 0.72885(3) 0.0726(3) Uani 1 1 d .
H69A H 0.1937 -0.4767 0.7548 0.087 Uiso 1 1 calc R
H69B H 0.1755 -0.4621 0.6995 0.087 Uiso 1 1 calc R
C70 C 0.170957(16) -0.35005(6) 0.74053(3) 0.0814(3) Uani 1 1 d .
H70A H 0.1644 -0.3021 0.7143 0.098 Uiso 1 1 calc R
H70B H 0.1545 -0.3801 0.7431 0.098 Uiso 1 1 calc R
C71 C 0.039909(15) 0.17454(6) 0.63096(2) 0.0696(3) Uani 1 1 d .
H71A H 0.0410 0.2451 0.6252 0.084 Uiso 1 1 calc R
H71B H 0.0575 0.1441 0.6335 0.084 Uiso 1 1 calc R
C72 C 0.036162(14) 0.16003(6) 0.67721(2) 0.0669(3) Uani 1 1 d .
H72A H 0.0356 0.0893 0.6832 0.080 Uiso 1 1 calc R
H72B H 0.0523 0.1878 0.7036 0.080 Uiso 1 1 calc R
C73 C 0.014167(15) 0.30495(6) 0.68677(3) 0.0795(3) Uani 1 1 d .
H73A H 0.0190 0.3396 0.6627 0.095 Uiso 1 1 calc R
H73B H 0.0289 0.3172 0.7185 0.095 Uiso 1 1 calc R
C74 C -0.012368(16) 0.33956(6) 0.68541(3) 0.0840(3) Uani 1 1 d .
H74A H -0.0181 0.3003 0.7071 0.101 Uiso 1 1 calc R
H74B H -0.0109 0.4085 0.6956 0.101 Uiso 1 1 calc R
C75 C -0.059935(16) 0.35944(6) 0.62889(3) 0.0914(4) Uani 1 1 d .
H75A H -0.0702 0.3697 0.5944 0.110 Uiso 1 1 calc R
H75B H -0.0592 0.4227 0.6449 0.110 Uiso 1 1 calc R
C76 C -0.075193(16) 0.28947(7) 0.64560(3) 0.0959(4) Uani 1 1 d .
H76A H -0.0662 0.2848 0.6806 0.115 Uiso 1 1 calc R
H76B H -0.0942 0.3138 0.6372 0.115 Uiso 1 1 calc R
C77 C -0.079274(16) 0.11424(6) 0.65554(3) 0.0841(3) Uani 1 1 d .
H77A H -0.0886 0.0575 0.6358 0.101 Uiso 1 1 calc R
H77B H -0.0908 0.1372 0.6723 0.101 Uiso 1 1 calc R
C78 C -0.051618(16) 0.08431(6) 0.69095(3) 0.0797(3) Uani 1 1 d .
H78A H -0.0427 0.1411 0.7110 0.096 Uiso 1 1 calc R
H78B H -0.0541 0.0334 0.7118 0.096 Uiso 1 1 calc R
C79 C -0.033296(18) -0.04651(6) 0.66175(3) 0.1066(4) Uani 1 1 d .
H79A H -0.0523 -0.0693 0.6431 0.128 Uiso 1 1 calc R
H79B H -0.0265 -0.0814 0.6925 0.128 Uiso 1 1 calc R
C80 C -0.016010(16) -0.07183(6) 0.63658(2) 0.0764(3) Uani 1 1 d .
H80A H 0.0037 -0.0640 0.6579 0.092 Uiso 1 1 calc R
H80B H -0.0191 -0.1408 0.6264 0.092 Uiso 1 1 calc R
C81 C -0.006369(14) -0.02649(6) 0.56895(2) 0.0723(3) Uani 1 1 d .
H81A H -0.0171 -0.0052 0.5359 0.087 Uiso 1 1 calc R
H81B H -0.0028 -0.0972 0.5683 0.087 Uiso 1 1 calc R
C82 C 0.020558(15) 0.02648(6) 0.58774(3) 0.0711(3) Uani 1 1 d .
H82A H 0.0320 0.0012 0.6197 0.085 Uiso 1 1 calc R
H82B H 0.0305 0.0138 0.5668 0.085 Uiso 1 1 calc R
C83 C 0.013612(15) 0.17774(6) 0.54608(2) 0.0699(3) Uani 1 1 d .
H83A H 0.0038 0.1329 0.5195 0.084 Uiso 1 1 calc R
H83B H 0.0320 0.1912 0.5459 0.084 Uiso 1 1 calc R
C84 C -0.002311(15) 0.27160(7) 0.53892(3) 0.0840(3) Uani 1 1 d .
H84A H 0.0078 0.3168 0.5653 0.101 Uiso 1 1 calc R
H84B H -0.0035 0.3023 0.5090 0.101 Uiso 1 1 calc R
C85 C -0.048493(16) 0.21612(7) 0.49337(3) 0.0917(4) Uani 1 1 d .
H85A H -0.0413 0.1534 0.4871 0.110 Uiso 1 1 calc R
H85B H -0.0511 0.2609 0.4666 0.110 Uiso 1 1 calc R
C86 C -0.075309(17) 0.20063(8) 0.49840(3) 0.1014(4) Uani 1 1 d .
H86A H -0.0823 0.2632 0.5053 0.122 Uiso 1 1 calc R
H86B H -0.0892 0.1736 0.4686 0.122 Uiso 1 1 calc R
C87 C -0.093997(15) 0.11432(7) 0.54564(3) 0.0814(3) Uani 1 1 d .
H87A H -0.0918 0.0496 0.5609 0.098 Uiso 1 1 calc R
H87B H -0.1104 0.1116 0.5153 0.098 Uiso 1 1 calc R
C88 C -0.098704(16) 0.18922(7) 0.57729(3) 0.0911(4) Uani 1 1 d .
H88A H -0.1003 0.2542 0.5624 0.109 Uiso 1 1 calc R
H88B H -0.1164 0.1751 0.5802 0.109 Uiso 1 1 calc R
C89 C 0.26510(3) -0.13903(8) 0.96205(4) 0.1445(6) Uani 1 1 d .
H89A H 0.2672 -0.1076 0.9346 0.173 Uiso 1 1 calc R
H89B H 0.2452 -0.1440 0.9555 0.173 Uiso 1 1 calc R
C90 C 0.27935(2) -0.08587(7) 1.00441(3) 0.1274(6) Uani 1 1 d .
H90A H 0.2826 -0.0185 0.9962 0.153 Uiso 1 1 calc R
H90B H 0.2678 -0.0823 1.0231 0.153 Uiso 1 1 calc R
O91 O 0.304401(16) -0.12860(6) 1.03172(3) 0.1402(4) Uani 1 1 d .
C92 C 0.30534(2) -0.22167(8) 1.00976(4) 0.1507(6) Uani 1 1 d .
H92A H 0.3199 -0.2205 0.9969 0.181 Uiso 1 1 calc R
H92B H 0.3097 -0.2745 1.0336 0.181 Uiso 1 1 calc R
C93 C 0.27868(2) -0.23891(8) 0.97179(3) 0.1139(5) Uani 1 1 d .
H93A H 0.2677 -0.2856 0.9818 0.137 Uiso 1 1 calc R
H93B H 0.2808 -0.2648 0.9432 0.137 Uiso 1 1 calc R
C94 C 0.25963(3) 0.13171(15) 0.93246(7) 0.2900(11) Uani 1 1 d .
H94A H 0.2454 0.1493 0.9010 0.348 Uiso 1 1 calc R
H94B H 0.2553 0.0671 0.9422 0.348 Uiso 1 1 calc R
C95 C 0.26240(5) 0.19891(13) 0.96443(5) 0.3712(14) Uani 1 1 d .
H95A H 0.2432 0.2104 0.9615 0.445 Uiso 1 1 calc R
H95B H 0.2716 0.1641 0.9949 0.445 Uiso 1 1 calc R
O96 O 0.27280(5) 0.27958(10) 0.97238(9) 0.5580(17) Uani 1 1 d .
C97 C 0.30150(3) 0.2333(2) 0.95838(6) 0.3302(13) Uani 1 1 d .
H97A H 0.3059 0.2764 0.9364 0.396 Uiso 1 1 calc R
H97B H 0.3183 0.2201 0.9871 0.396 Uiso 1 1 calc R
C98 C 0.28570(3) 0.13524(12) 0.93311(5) 0.1906(8) Uani 1 1 d .
H98A H 0.2846 0.1326 0.9002 0.229 Uiso 1 1 calc R
H98B H 0.2963 0.0778 0.9504 0.229 Uiso 1 1 calc R
C99 C -0.01845(3) -0.47161(10) 0.57863(6) 0.2908(8) Uani 1 1 d .
H99A H -0.0072 -0.4935 0.6114 0.349 Uiso 1 1 calc R
H99B H -0.0273 -0.5299 0.5597 0.349 Uiso 1 1 calc R
C100 C -0.00405(3) -0.43620(10) 0.56261(5) 0.2175(7) Uani 1 1 d .
H10A H -0.0084 -0.4609 0.5301 0.261 Uiso 1 1 calc R
H10B H 0.0155 -0.4511 0.5824 0.261 Uiso 1 1 calc R
O101 O -0.00891(2) -0.33294(8) 0.56176(4) 0.2327(6) Uani 1 1 d .
C102 C -0.03527(3) -0.32451(9) 0.55633(5) 0.1812(7) Uani 1 1 d .
H10A' H -0.0477 -0.3252 0.5223 0.217 Uiso 1 1 calc R
H10B' H -0.0382 -0.2632 0.5707 0.217 Uiso 1 1 calc R
C104 C 0.37788(4) 0.05533(10) 1.02949(3) 0.2753(11) Uani 1 1 d .
H10C H 0.3811 0.0016 1.0526 0.330 Uiso 1 1 calc R
H10D H 0.3853 0.1176 1.0459 0.330 Uiso 1 1 calc R
C105 C 0.35663(5) 0.0603(2) 1.00394(5) 0.5106(19) Uani 1 1 d .
H10E H 0.3543 0.1305 0.9958 0.613 Uiso 1 1 calc R
H10F H 0.3458 0.0491 1.0235 0.613 Uiso 1 1 calc R
C106 C 0.38724(4) 0.03142(14) 0.98827(6) 0.2988(12) Uani 1 1 d .
H10C' H 0.3969 0.0879 0.9818 0.359 Uiso 1 1 calc R
H10D' H 0.3999 -0.0252 0.9967 0.359 Uiso 1 1 calc R
O103 O 0.36200(3) 0.00890(11) 0.94630(4) 0.2859(7) Uani 1 1 d .
C108 C 0.00955(2) -0.27377(8) 0.73647(3) 0.1372(6) Uani 1 1 d .
H10E' H -0.0005 -0.2555 0.7027 0.165 Uiso 1 1 calc R
H10F' H 0.0255 -0.2297 0.7514 0.165 Uiso 1 1 calc R
C109 C 0.01808(2) -0.37741(9) 0.74168(4) 0.1512(6) Uani 1 1 d .
H10G H 0.0197 -0.4002 0.7122 0.181 Uiso 1 1 calc R
H10H H 0.0364 -0.3844 0.7682 0.181 Uiso 1 1 calc R
O110 O 0.0000 0.57011(12) 0.7500 0.2977(10) Uani 1 2 d S
C107 C -0.04004(3) -0.40521(12) 0.57972(5) 0.2828(8) Uani 1 1 d .
H10G' H -0.0587 -0.4326 0.5625 0.339 Uiso 1 1 calc R
H10H' H -0.0376 -0.3892 0.6127 0.339 Uiso 1 1 calc R
C103 C 0.34084(3) 0.01430(15) 0.96075(5) 0.4145(8) Uani 1 1 d .
H10I H 0.3339 -0.0505 0.9651 0.497 Uiso 1 1 calc R
H10J H 0.3254 0.0552 0.9397 0.497 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P2 Fe1 P1 81.139(8) . .
P2 Fe1 P4 104.721(8) . .
P1 Fe1 P4 154.346(10) . .
P2 Fe1 P3 150.540(10) . .
P1 Fe1 P3 104.179(8) . .
P4 Fe1 P3 83.137(8) . .
C1 P1 C5 105.11(3) . .
C1 P1 Fe1 113.01(2) . .
C5 P1 Fe1 122.43(2) . .
C2 P2 C23 107.44(3) . .
C2 P2 Fe1 114.59(2) . .
C23 P2 Fe1 124.12(3) . .
C3 P3 C29 104.96(3) . .
C3 P3 Fe1 111.24(2) . .
C29 P3 Fe1 119.47(3) . .
C4 P4 C47 106.36(3) . .
C4 P4 Fe1 111.49(2) . .
C47 P4 Fe1 121.507(19) . .
O3 Na1 O1 172.24(2) . .
O3 Na1 O5 77.80(2) . .
O1 Na1 O5 108.57(2) . .
O3 Na1 O2 106.54(2) . .
O1 Na1 O2 67.58(2) . .
O5 Na1 O2 173.11(2) . .
O3 Na1 O4 66.957(17) . .
O1 Na1 O4 106.285(17) . .
O5 Na1 O4 107.72(2) . .
O2 Na1 O4 79.060(19) . .
O3 Na1 O6 108.688(18) . .
O1 Na1 O6 78.366(17) . .
O5 Na1 O6 66.243(19) . .
O2 Na1 O6 107.03(2) . .
O4 Na1 O6 173.58(2) . .
O3 Na1 N1 110.40(2) . .
O1 Na1 N1 68.84(2) . .
O5 Na1 N1 69.805(19) . .
O2 Na1 N1 112.753(19) . .
O4 Na1 N1 67.28(2) . .
O6 Na1 N1 111.22(2) . .
O3 Na1 N2 69.21(2) . .
O1 Na1 N2 111.70(2) . .
O5 Na1 N2 109.078(19) . .
O2 Na1 N2 68.35(2) . .
O4 Na1 N2 113.31(2) . .
O6 Na1 N2 68.08(2) . .
N1 Na1 N2 178.88(2) . .
O12 Na2 O7 174.15(2) . .
O12 Na2 O10 81.163(18) . .
O7 Na2 O10 102.052(18) . .
O12 Na2 O8 108.878(19) . .
O7 Na2 O8 68.392(17) . .
O10 Na2 O8 168.847(18) . .
O12 Na2 O9 106.59(2) . .
O7 Na2 O9 79.247(19) . .
O10 Na2 O9 64.97(2) . .
O8 Na2 O9 106.51(2) . .
O12 Na2 O11 66.093(18) . .
O7 Na2 O11 108.14(2) . .
O10 Na2 O11 107.70(2) . .
O8 Na2 O11 81.42(2) . .
O9 Na2 O11 170.98(2) . .
O12 Na2 N4 70.59(2) . .
O7 Na2 N4 112.10(2) . .
O10 Na2 N4 112.71(2) . .
O8 Na2 N4 67.78(2) . .
O9 Na2 N4 67.01(2) . .
O11 Na2 N4 113.43(2) . .
O12 Na2 N3 108.85(2) . .
O7 Na2 N3 68.481(19) . .
O10 Na2 N3 66.86(2) . .
O8 Na2 N3 112.74(2) . .
O9 Na2 N3 113.02(2) . .
O11 Na2 N3 66.440(18) . .
N4 Na2 N3 179.38(2) . .
C53 O1 C63 114.64(5) . .
C53 O1 Na1 112.63(5) . .
C63 O1 Na1 112.73(4) . .
C55 O2 C54 113.77(7) . .
C55 O2 Na1 113.42(4) . .
C54 O2 Na1 112.51(5) . .
C58 O3 C59 113.60(6) . .
C58 O3 Na1 112.53(4) . .
C59 O3 Na1 115.29(4) . .
C61 O4 C60 113.05(6) . .
C61 O4 Na1 113.48(5) . .
C60 O4 Na1 110.59(4) . .
C67 O5 C66 113.57(7) . .
C67 O5 Na1 115.06(5) . .
C66 O5 Na1 110.70(4) . .
C69 O6 C68 113.98(5) . .
C69 O6 Na1 111.94(4) . .
C68 O6 Na1 111.51(4) . .
C73 O7 C72 114.09(6) . .
C73 O7 Na2 112.82(4) . .
C72 O7 Na2 114.36(4) . .
C75 O8 C74 115.92(7) . .
C75 O8 Na2 112.76(4) . .
C74 O8 Na2 109.18(4) . .
C79 O9 C78 120.07(8) . .
C79 O9 Na2 117.20(6) . .
C78 O9 Na2 112.43(5) . .
C80 O10 C81 115.60(6) . .
C80 O10 Na2 115.77(5) . .
C81 O10 Na2 114.04(5) . .
C85 O11 C84 113.97(6) . .
C85 O11 Na2 111.37(5) . .
C84 O11 Na2 112.54(4) . .
C86 O12 C87 113.76(6) . .
C86 O12 Na2 117.63(5) . .
C87 O12 Na2 111.50(4) . .
C64 N1 C62 110.04(5) . .
C64 N1 C65 111.26(7) . .
C62 N1 C65 110.71(7) . .
C64 N1 Na1 108.78(5) . .
C62 N1 Na1 109.54(5) . .
C65 N1 Na1 106.42(4) . .
C56 N2 C70 111.05(6) . .
C56 N2 C57 112.84(7) . .
C70 N2 C57 110.95(5) . .
C56 N2 Na1 108.30(4) . .
C70 N2 Na1 107.67(5) . .
C57 N2 Na1 105.72(5) . .
C83 N3 C82 110.21(6) . .
C83 N3 C71 111.46(6) . .
C82 N3 C71 111.31(5) . .
C83 N3 Na2 109.36(4) . .
C82 N3 Na2 108.35(5) . .
C71 N3 Na2 106.00(5) . .
C77 N4 C76 113.09(7) . .
C77 N4 C88 111.88(6) . .
C76 N4 C88 109.55(6) . .
C77 N4 Na2 109.61(5) . .
C76 N4 Na2 108.90(5) . .
C88 N4 Na2 103.34(5) . .
C2 C1 C11 124.36(7) . .
C2 C1 P1 115.05(5) . .
C11 C1 P1 120.55(5) . .
C1 C2 C17 123.95(5) . .
C1 C2 P2 113.67(5) . .
C17 C2 P2 122.25(4) . .
C4 C3 C35 123.58(6) . .
C4 C3 P3 114.76(5) . .
C35 C3 P3 121.62(5) . .
C3 C4 C41 123.44(6) . .
C3 C4 P4 115.03(5) . .
C41 C4 P4 121.10(5) . .
C6 C5 C10 114.66(7) . .
C6 C5 P1 125.03(6) . .
C10 C5 P1 120.13(6) . .
C5 C6 C7 125.27(8) . .
C8 C7 C6 119.16(9) . .
C7 C8 C9 118.11(8) . .
C8 C9 C10 120.74(9) . .
C5 C10 C9 122.04(9) . .
C12 C11 C16 116.85(6) . .
C12 C11 C1 121.58(6) . .
C16 C11 C1 121.52(7) . .
C13 C12 C11 122.06(7) . .
C12 C13 C14 120.31(8) . .
C15 C14 C13 119.13(7) . .
C16 C15 C14 120.19(7) . .
C15 C16 C11 121.46(8) . .
C22 C17 C18 116.57(7) . .
C22 C17 C2 122.46(6) . .
C18 C17 C2 120.96(6) . .
C17 C18 C19 122.03(6) . .
C20 C19 C18 119.67(7) . .
C19 C20 C21 120.68(8) . .
C20 C21 C22 118.73(6) . .
C17 C22 C21 122.29(7) . .
C28 C23 C24 116.10(6) . .
C28 C23 P2 117.08(5) . .
C24 C23 P2 126.71(4) . .
C25 C24 C23 120.67(6) . .
C26 C25 C24 121.55(7) . .
C25 C26 C27 119.45(7) . .
C28 C27 C26 118.90(6) . .
C27 C28 C23 123.30(7) . .
C34 C29 C30 116.97(7) . .
C34 C29 P3 124.32(5) . .
C30 C29 P3 118.71(6) . .
C29 C30 C31 122.33(7) . .
C32 C31 C30 119.30(7) . .
C31 C32 C33 120.56(8) . .
C32 C33 C34 119.54(7) . .
C29 C34 C33 121.28(6) . .
C36 C35 C40 117.26(6) . .
C36 C35 C3 121.44(5) . .
C40 C35 C3 121.03(6) . .
C35 C36 C37 122.65(6) . .
C38 C37 C36 119.96(7) . .
C39 C38 C37 118.65(7) . .
C38 C39 C40 121.98(6) . .
C39 C40 C35 119.47(6) . .
C46 C41 C42 116.79(6) . .
C46 C41 C4 121.69(7) . .
C42 C41 C4 121.49(5) . .
C43 C42 C41 121.89(6) . .
C44 C43 C42 120.55(8) . .
C43 C44 C45 118.89(7) . .
C44 C45 C46 120.05(6) . .
C41 C46 C45 121.76(7) . .
C52 C47 C48 116.53(7) . .
C52 C47 P4 125.69(5) . .
C48 C47 P4 117.78(6) . .
C49 C48 C47 120.41(8) . .
C48 C49 C50 123.03(7) . .
C51 C50 C49 116.64(7) . .
C50 C51 C52 122.22(8) . .
C51 C52 C47 121.15(7) . .
O1 C53 C54 109.07(6) . .
O2 C54 C53 107.52(7) . .
O2 C55 C56 112.04(7) . .
N2 C56 C55 113.01(7) . .
C58 C57 N2 111.61(8) . .
O3 C58 C57 113.37(6) . .
O3 C59 C60 106.17(7) . .
O4 C60 C59 107.52(7) . .
O4 C61 C62 113.53(6) . .
N1 C62 C61 113.47(7) . .
O1 C63 C64 112.23(7) . .
N1 C64 C63 112.04(6) . .
N1 C65 C66 111.92(7) . .
O5 C66 C65 112.64(7) . .
O5 C67 C68 107.43(7) . .
O6 C68 C67 109.07(6) . .
O6 C69 C70 112.61(7) . .
N2 C70 C69 112.51(6) . .
N3 C71 C72 111.34(7) . .
O7 C72 C71 113.08(5) . .
O7 C73 C74 107.74(7) . .
O8 C74 C73 107.75(7) . .
O8 C75 C76 114.26(7) . .
N4 C76 C75 112.68(8) . .
N4 C77 C78 110.43(7) . .
O9 C78 C77 113.16(6) . .
O9 C79 C80 113.77(8) . .
O10 C80 C79 109.83(7) . .
O10 C81 C82 113.16(6) . .
N3 C82 C81 112.05(6) . .
N3 C83 C84 111.44(7) . .
O11 C84 C83 112.51(7) . .
O11 C85 C86 107.11(7) . .
O12 C86 C85 107.31(7) . .
O12 C87 C88 112.38(7) . .
N4 C88 C87 113.13(7) . .
C90 C89 C93 104.20(8) . .
O91 C90 C89 111.74(10) . .
C90 O91 C92 106.90(7) . .
C93 C92 O91 108.44(9) . .
C92 C93 C89 104.07(9) . .
C95 C94 C98 98.55(17) . .
O96 C95 C94 134.3(3) . .
O96 C95 C98 100.2(2) . .
C94 C95 C98 41.74(12) . .
C95 O96 C97 89.20(19) . .
C98 C97 O96 94.82(12) . .
C94 C98 C97 111.27(16) . .
C94 C98 C95 39.71(11) . .
C97 C98 C95 72.99(11) . .
C100 C99 C107 113.02(14) . .
C99 C100 O101 106.20(14) . .
C102 O101 C100 104.85(11) . .
O101 C102 C107 104.83(11) . .
C105 C104 C106 89.68(15) . .
C104 C105 C103 135.2(3) . .
C104 C105 C106 55.37(16) . .
C103 C105 C106 85.11(15) . .
O103 C106 C104 106.63(16) . .
O103 C106 C105 72.52(12) . .
C104 C106 C105 34.96(9) . .
C103 O103 C106 106.23(14) . .
C109 C108 C108 100.21(8) . 2_556
O110 C109 C108 109.82(12) 1_545 .
C109 O110 C109 112.54(17) 1_565 2_566
C102 C107 C99 100.55(14) . .
O103 C103 C105 94.26(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P2 2.2194(3) .
Fe1 P1 2.22921(19) .
Fe1 P4 2.2471(2) .
Fe1 P3 2.2506(3) .
P1 C1 1.8097(8) .
P1 C5 1.8122(7) .
P2 C2 1.7938(6) .
P2 C23 1.8174(7) .
P3 C3 1.8014(6) .
P3 C29 1.8309(8) .
P4 C4 1.8078(7) .
P4 C47 1.8347(8) .
Na1 O3 2.4180(6) .
Na1 O1 2.4811(6) .
Na1 O5 2.4849(6) .
Na1 O2 2.4886(6) .
Na1 O4 2.5488(5) .
Na1 O6 2.5507(5) .
Na1 N1 2.6857(8) .
Na1 N2 2.7174(8) .
Na2 O12 2.4201(5) .
Na2 O7 2.4378(5) .
Na2 O10 2.4676(6) .
Na2 O8 2.4793(6) .
Na2 O9 2.5212(7) .
Na2 O11 2.5508(6) .
Na2 N4 2.7154(8) .
Na2 N3 2.7705(7) .
O1 C53 1.4129(9) .
O1 C63 1.4361(11) .
O2 C55 1.4409(12) .
O2 C54 1.4413(10) .
O3 C58 1.4076(9) .
O3 C59 1.4145(9) .
O4 C61 1.4214(10) .
O4 C60 1.4296(9) .
O5 C67 1.4201(10) .
O5 C66 1.4231(10) .
O6 C69 1.4057(10) .
O6 C68 1.4268(10) .
O7 C73 1.4101(10) .
O7 C72 1.4226(10) .
O8 C75 1.4289(10) .
O8 C74 1.4449(8) .
O9 C79 1.3225(11) .
O9 C78 1.4169(11) .
O10 C80 1.4189(9) .
O10 C81 1.4189(11) .
O11 C85 1.4314(8) .
O11 C84 1.4337(10) .
O12 C86 1.4060(11) .
O12 C87 1.4167(11) .
N1 C64 1.4536(10) .
N1 C62 1.4644(10) .
N1 C65 1.4761(10) .
N2 C56 1.4487(11) .
N2 C70 1.4822(9) .
N2 C57 1.4980(10) .
N3 C83 1.4532(10) .
N3 C82 1.4584(10) .
N3 C71 1.4728(8) .
N4 C77 1.4635(11) .
N4 C76 1.4656(11) .
N4 C88 1.4738(9) .
C1 C2 1.3620(9) .
C1 C11 1.4958(8) .
C2 C17 1.4776(10) .
C3 C4 1.3913(9) .
C3 C35 1.4636(9) .
C4 C41 1.4829(9) .
C5 C6 1.3653(12) .
C5 C10 1.3775(12) .
C6 C7 1.3736(11) .
C7 C8 1.3690(14) .
C8 C9 1.3785(15) .
C9 C10 1.3947(12) .
C11 C12 1.3855(12) .
C11 C16 1.4048(10) .
C12 C13 1.3735(9) .
C13 C14 1.3840(11) .
C14 C15 1.3835(13) .
C15 C16 1.3784(9) .
C17 C22 1.3721(9) .
C17 C18 1.3883(10) .
C18 C19 1.4028(11) .
C19 C20 1.3499(10) .
C20 C21 1.3777(12) .
C21 C22 1.4117(11) .
C23 C28 1.3870(8) .
C23 C24 1.4029(10) .
C24 C25 1.3816(10) .
C25 C26 1.3604(9) .
C26 C27 1.3826(11) .
C27 C28 1.3793(10) .
C29 C34 1.3834(9) .
C29 C30 1.3856(9) .
C30 C31 1.3886(12) .
C31 C32 1.3635(11) .
C32 C33 1.3710(9) .
C33 C34 1.4024(11) .
C35 C36 1.3809(9) .
C35 C40 1.4121(8) .
C36 C37 1.3838(10) .
C37 C38 1.3806(10) .
C38 C39 1.3746(11) .
C39 C40 1.3948(11) .
C41 C46 1.3831(9) .
C41 C42 1.3992(11) .
C42 C43 1.3815(10) .
C43 C44 1.3787(10) .
C44 C45 1.3868(13) .
C45 C46 1.3981(10) .
C47 C52 1.3929(11) .
C47 C48 1.4111(10) .
C48 C49 1.3616(11) .
C49 C50 1.3854(13) .
C50 C51 1.3638(10) .
C51 C52 1.3836(11) .
C53 C54 1.4818(14) .
C55 C56 1.5193(10) .
C57 C58 1.4821(13) .
C59 C60 1.5018(12) .
C61 C62 1.4667(13) .
C63 C64 1.5255(11) .
C65 C66 1.5105(11) .
C67 C68 1.4757(13) .
C69 C70 1.5105(13) .
C71 C72 1.5189(12) .
C73 C74 1.4613(12) .
C75 C76 1.4676(14) .
C77 C78 1.4911(10) .
C79 C80 1.4484(14) .
C81 C82 1.4929(10) .
C83 C84 1.5052(12) .
C85 C86 1.4952(14) .
C87 C88 1.4993(13) .
C89 C90 1.4188(14) .
C89 C93 1.5202(16) .
C90 O91 1.3839(13) .
O91 C92 1.4534(15) .
C92 C93 1.4477(14) .
C94 C95 1.311(3) .
C94 C98 1.366(2) .
C95 O96 1.217(2) .
C95 C98 2.029(3) .
O96 C97 1.839(3) .
C97 C98 1.611(3) .
C99 C100 1.160(2) .
C99 C107 1.468(2) .
C100 O101 1.4382(18) .
O101 C102 1.3367(18) .
C102 C107 1.395(2) .
C104 C105 1.087(3) .
C104 C106 1.561(3) .
C105 C103 1.405(2) .
C105 C106 1.897(4) .
C106 O103 1.4733(19) .
O103 C103 1.354(2) .
C108 C109 1.4812(16) .
C108 C108 1.536(3) 2_556
C109 O110 1.2971(17) 1_545
O110 C109 1.2968(17) 1_565
O110 C109 1.2970(17) 2_566
