#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321212.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_4321212
loop_
_publ_author_name
'Seth M. Cohen'
'Kenneth N. Raymond'
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@garnet.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
;
 Catecholate/Salicylate Heteropodands: Demonstration of a Catecholate to
 Salicylate Coordination Change1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3624
_journal_page_last               3631
_journal_paper_doi               10.1021/ic990608c
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'C54 H50 Fe2 N8 Na4 O16'
_chemical_formula_weight         1270.68
_chemical_name_common            'Ferric Trencamsam'
_chemical_name_systematic
; 
Ferric[(2-hydroxybenzoyl-2-aminoethyl)-
bis(2,3-dihydroxybenzoyl-2-aminoethyl)amine]
;
_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
_cell_angle_alpha                94.5130(10)
_cell_angle_beta                 105.8670(10)
_cell_angle_gamma                94.3320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3307(6)
_cell_length_b                   12.5479(7)
_cell_length_c                   15.5153(8)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.37
_cell_volume                     2104.4(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      137(2)
_diffrn_measurement_device       'Siemens SAINT'
_diffrn_measurement_method       '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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8886
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_obs          0.0778
_refine_ls_shift/esd_max         0.379
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+12.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1873
_refine_ls_wR_factor_obs         0.1707
_reflns_number_observed          4971
_reflns_number_total             5922
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990608c_1.cif
_cod_data_source_block           Fe[TRENCAMSAM]Na2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+12.5444P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+12.5444P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321212
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.88659(7) 1.45333(6) 0.40693(5) 0.0180(2) Uani 1 d . .
O13 O 1.0758(3) 1.4616(3) 0.4686(2) 0.0222(9) Uani 1 d . .
O22 O 0.7187(3) 1.4159(3) 0.3256(3) 0.0232(9) Uani 1 d . .
O12 O 0.9466(3) 1.3751(3) 0.3132(2) 0.0213(9) Uani 1 d . .
O2 O 0.8886(4) 1.5885(3) 0.3431(3) 0.0234(9) Uani 1 d . .
O23 O 0.8300(4) 1.3312(3) 0.4667(3) 0.0269(10) Uani 1 d . .
O11 O 1.1050(5) 1.2481(4) 0.1186(3) 0.0432(12) Uani 1 d . .
O21 O 0.4202(4) 1.2454(4) 0.1268(3) 0.0484(13) Uani 1 d . .
C18 C 1.1419(5) 1.4214(4) 0.4156(4) 0.0197(13) Uani 1 d . .
N2 N 0.8596(5) 1.5645(4) 0.1621(3) 0.0307(13) Uani 1 d . .
H2A H 0.8779(5) 1.5345(4) 0.2114(3) 0.037 Uiso 1 calc R .
C14 C 1.1260(5) 1.3267(5) 0.2686(4) 0.0221(13) Uani 1 d . .
C3 C 0.7938(6) 1.6489(5) 0.1555(4) 0.034(2) Uani 1 d . .
O1 O 0.7608(5) 1.6893(4) 0.0835(3) 0.0500(14) Uani 1 d . .
C28 C 0.7258(6) 1.2751(5) 0.4156(4) 0.0257(14) Uani 1 d . .
C24 C 0.5654(5) 1.2617(5) 0.2717(4) 0.0260(14) Uani 1 d . .
N12 N 0.9323(5) 1.2531(4) 0.1639(3) 0.0317(13) Uani 1 d . .
H12A H 0.9016(5) 1.2722(4) 0.2070(3) 0.038 Uiso 1 calc R .
C9 C 0.8108(5) 1.6644(5) 0.3257(4) 0.0245(14) Uani 1 d . .
C19 C 1.0679(5) 1.3730(4) 0.3299(4) 0.0194(13) Uani 1 d . .
C29 C 0.6680(5) 1.3194(5) 0.3353(4) 0.0238(14) Uani 1 d . .
C2 C 0.9007(7) 1.5228(6) 0.0855(4) 0.041(2) Uani 1 d . .
H2B H 0.9629(7) 1.4742(6) 0.1058(4) 0.049 Uiso 1 calc R .
H2C H 0.9383(7) 1.5820(6) 0.0623(4) 0.049 Uiso 1 calc R .
N21 N 0.5838(5) 1.3698(4) 0.1546(3) 0.0331(13) Uani 1 d . .
H21A H 0.6470(5) 1.4033(4) 0.1942(3) 0.040 Uiso 1 calc R .
N1 N 0.7518(5) 1.3624(5) 0.0346(4) 0.0382(14) Uani 1 d . .
C13 C 1.0543(7) 1.2741(5) 0.1772(4) 0.033(2) Uani 1 d . .
C27 C 0.6748(6) 1.1789(5) 0.4356(5) 0.033(2) Uani 1 d . .
H27A H 0.7117(6) 1.1502(5) 0.4887(5) 0.040 Uiso 1 calc R .
C16 C 1.3238(6) 1.3710(5) 0.3786(4) 0.034(2) Uani 1 d . .
H16A H 1.4089(6) 1.3690(5) 0.3949(4) 0.040 Uiso 1 calc R .
C15 C 1.2537(6) 1.3257(5) 0.2950(4) 0.0302(15) Uani 1 d . .
H15A H 1.2922(6) 1.2938(5) 0.2553(4) 0.036 Uiso 1 calc R .
C21 C 0.6184(6) 1.3372(6) 0.0049(4) 0.040(2) Uani 1 d . .
H21B H 0.5986(6) 1.2609(6) 0.0064(4) 0.048 Uiso 1 calc R .
H21C H 0.5874(6) 1.3533(6) -0.0569(4) 0.048 Uiso 1 calc R .
C8 C 0.7792(6) 1.7218(5) 0.3960(4) 0.0312(15) Uani 1 d . .
H8A H 0.8112(6) 1.7050(5) 0.4547(4) 0.037 Uiso 1 calc R .
C4 C 0.7625(6) 1.6943(5) 0.2374(4) 0.034(2) Uani 1 d . .
C17 C 1.2683(5) 1.4202(5) 0.4393(4) 0.0263(14) Uani 1 d . .
H17A H 1.3163(5) 1.4519(5) 0.4954(4) 0.032 Uiso 1 calc R .
C1 C 0.7955(7) 1.4639(6) 0.0106(4) 0.045(2) Uani 1 d . .
H1A H 0.7280(7) 1.5087(6) -0.0034(4) 0.053 Uiso 1 calc R .
H1B H 0.8228(7) 1.4513(6) -0.0430(4) 0.053 Uiso 1 calc R .
C23 C 0.5166(6) 1.2925(5) 0.1799(4) 0.034(2) Uani 1 d . .
C26 C 0.5678(7) 1.1261(6) 0.3753(5) 0.041(2) Uani 1 d . .
H26A H 0.5310(7) 1.0637(6) 0.3898(5) 0.049 Uiso 1 calc R .
C25 C 0.5162(6) 1.1653(5) 0.2948(5) 0.035(2) Uani 1 d . .
H25A H 0.4469(6) 1.1271(5) 0.2545(5) 0.042 Uiso 1 calc R .
C7 C 0.7020(7) 1.8025(6) 0.3806(5) 0.042(2) Uani 1 d . .
H7A H 0.6820(7) 1.8386(6) 0.4285(5) 0.050 Uiso 1 calc R .
C22 C 0.5548(6) 1.3997(6) 0.0632(4) 0.037(2) Uani 1 d . .
H22A H 0.5791(6) 1.4758(6) 0.0649(4) 0.045 Uiso 1 calc R .
H22B H 0.4663(6) 1.3875(6) 0.0362(4) 0.045 Uiso 1 calc R .
C12 C 0.8496(7) 1.1996(6) 0.0802(5) 0.044(2) Uani 1 d . .
H12B H 0.7741(7) 1.1704(6) 0.0914(5) 0.053 Uiso 1 calc R .
H12C H 0.8880(7) 1.1402(6) 0.0590(5) 0.053 Uiso 1 calc R .
C5 C 0.6855(8) 1.7760(6) 0.2250(5) 0.050(2) Uani 1 d . .
H5A H 0.6537(8) 1.7949(6) 0.1670(5) 0.060 Uiso 1 calc R .
C11 C 0.8194(7) 1.2745(6) 0.0093(5) 0.047(2) Uani 1 d . .
H11A H 0.8952(7) 1.3049(6) -0.0009(5) 0.057 Uiso 1 calc R .
H11B H 0.7697(7) 1.2348(6) -0.0466(5) 0.057 Uiso 1 calc R .
C6 C 0.6545(8) 1.8298(6) 0.2943(6) 0.057(2) Uani 1 d . .
H6A H 0.6022(8) 1.8840(6) 0.2835(6) 0.069 Uiso 1 calc R .
Na1 Na 0.9166(2) 1.3190(2) 0.6124(2) 0.0299(6) Uani 1 d . .
Na2 Na 1.2298(2) 1.2148(2) 0.0324(2) 0.0328(6) Uani 1 d . .
O30 O 0.8331(4) 1.3747(4) 0.7207(3) 0.0448(13) Uani 1 d . .
C30 C 0.7478(7) 1.4135(6) 0.7428(5) 0.038(2) Uani 1 d . .
H30A H 0.7685(7) 1.4611(6) 0.7949(5) 0.046 Uiso 1 calc R .
N30 N 0.6297(5) 1.3939(5) 0.6993(4) 0.0396(14) Uani 1 d . .
C31 C 0.5906(8) 1.3272(7) 0.6134(5) 0.059(2) Uani 1 d . .
H31A H 0.5023(8) 1.3211(7) 0.5911(5) 0.088 Uiso 0.50 calc PR .
H31B H 0.6177(8) 1.2571(7) 0.6215(5) 0.088 Uiso 0.50 calc PR .
H31C H 0.6261(8) 1.3595(7) 0.5709(5) 0.088 Uiso 0.50 calc PR .
H31D H 0.6617(8) 1.3040(7) 0.5979(5) 0.088 Uiso 0.50 calc PR .
H31E H 0.5464(8) 1.3681(7) 0.5675(5) 0.088 Uiso 0.50 calc PR .
H31F H 0.5380(8) 1.2656(7) 0.6181(5) 0.088 Uiso 0.50 calc PR .
C32 C 0.5365(7) 1.4465(7) 0.7312(6) 0.053(2) Uani 1 d . .
H32A H 0.4562(7) 1.4226(7) 0.6914(6) 0.079 Uiso 0.50 calc PR .
H32B H 0.5520(7) 1.5230(7) 0.7323(6) 0.079 Uiso 0.50 calc PR .
H32C H 0.5401(7) 1.4285(7) 0.7908(6) 0.079 Uiso 0.50 calc PR .
H32D H 0.5760(7) 1.4934(7) 0.7849(6) 0.079 Uiso 0.50 calc PR .
H32E H 0.4802(7) 1.3931(7) 0.7440(6) 0.079 Uiso 0.50 calc PR .
H32F H 0.4921(7) 1.4876(7) 0.6855(6) 0.079 Uiso 0.50 calc PR .
O50 O 1.0562(10) 1.1175(10) -0.0905(7) 0.059(3) Uani 0.50 d P .
C50 C 0.9681(9) 1.1440(7) -0.1473(6) 0.061(2) Uiso 1 d . .
N50 N 0.8654(13) 1.0828(11) -0.1859(10) 0.039(4) Uiso 0.50 d P .
C51 C 0.8478(13) 1.0084(11) -0.0977(9) 0.037(3) Uiso 0.50 d P .
C52 C 0.7597(18) 1.1212(15) -0.2462(13) 0.051(5) Uiso 0.50 d P .
O60 O 0.9266(6) 1.1379(4) 0.6185(4) 0.057(2) Uani 1 d . .
N60A N 0.9704(17) 0.9644(12) 0.6217(12) 0.069(5) Uani 0.70 d P 1
C60A C 0.9904(15) 1.0713(12) 0.6198(12) 0.072(4) Uani 0.70 d P 1
C62A C 1.0657(20) 0.8950(14) 0.6285(15) 0.112(8) Uani 0.70 d P 1
H62A H 1.0327(20) 0.8224(14) 0.6292(15) 0.168 Uiso 0.25 calc PR 1
H62B H 1.1303(20) 0.9165(14) 0.6832(15) 0.168 Uiso 0.25 calc PR 1
H62C H 1.0984(20) 0.8994(14) 0.5779(15) 0.168 Uiso 0.25 calc PR 1
H62D H 1.1415(20) 0.9365(14) 0.6310(15) 0.168 Uiso 0.25 calc PR 1
H62E H 1.0440(20) 0.8424(14) 0.5770(15) 0.168 Uiso 0.25 calc PR 1
H62F H 1.0759(20) 0.8595(14) 0.6823(15) 0.168 Uiso 0.25 calc PR 1
C61A C 0.8503(17) 0.9168(12) 0.6224(14) 0.113(7) Uani 0.70 d P 1
H61A H 0.8518(17) 0.8406(12) 0.6241(14) 0.169 Uiso 0.25 calc PR 1
H61B H 0.7896(17) 0.9309(12) 0.5689(14) 0.169 Uiso 0.25 calc PR 1
H61C H 0.8299(17) 0.9472(12) 0.6745(14) 0.169 Uiso 0.25 calc PR 1
H61D H 0.7957(17) 0.9719(12) 0.6209(14) 0.169 Uiso 0.25 calc PR 1
H61E H 0.8579(17) 0.8815(12) 0.6761(14) 0.169 Uiso 0.25 calc PR 1
H61F H 0.8176(17) 0.8653(12) 0.5705(14) 0.169 Uiso 0.25 calc PR 1
N60B N 1.0446(25) 0.9877(19) 0.6504(19) 0.035(7) Uani 0.30 d P 2
C60B C 1.0316(19) 1.0943(17) 0.6689(13) 0.014(5) Uiso 0.30 d P 2
C62B C 1.1456(24) 0.9398(20) 0.7103(17) 0.040(6) Uani 0.30 d P 2
C61B C 0.9542(36) 0.9143(32) 0.5738(25) 0.063(10) Uiso 0.30 d P 2
O70 O 1.2679(12) 1.0554(9) -0.0098(8) 0.162(4) Uani 1 d . .
C70 C 1.3749(18) 1.0190(15) 0.0373(16) 0.180(9) Uani 1 d . .
C51A C 0.8590(15) 0.9692(13) -0.1773(11) 0.050(4) Uiso 0.50 d P .
N70 N 1.4456(10) 1.0106(15) -0.0199(12) 0.232(11) Uani 1 d . .
C52A C 0.7378(17) 1.1117(15) -0.2193(13) 0.048(5) Uiso 0.50 d P .
C71 C 1.4365(16) 0.9927(14) -0.1022(12) 0.140(6) Uiso 1 d . .
N50A N 0.8529(13) 1.0791(11) -0.1569(10) 0.042(4) Uiso 0.50 d P .
O50A O 0.7508(9) 0.9664(8) -0.0909(7) 0.047(3) Uani 0.50 d P .
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'
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
_geom_angle_publ_flag
O22 Fe1 O12 86.9(2) . . ?
O22 Fe1 O23 80.3(2) . . ?
O12 Fe1 O23 101.3(2) . . ?
O22 Fe1 O2 86.0(2) . . ?
O12 Fe1 O2 89.8(2) . . ?
O23 Fe1 O2 161.8(2) . . ?
O22 Fe1 O13 123.8(2) . 2_786 ?
O12 Fe1 O13 149.3(2) . 2_786 ?
O23 Fe1 O13 84.9(2) . 2_786 ?
O2 Fe1 O13 93.0(2) . 2_786 ?
O22 Fe1 O13 164.3(2) . . ?
O12 Fe1 O13 77.77(15) . . ?
O23 Fe1 O13 99.1(2) . . ?
O2 Fe1 O13 97.4(2) . . ?
O13 Fe1 O13 71.5(2) 2_786 . ?
O22 Fe1 Na1 122.93(12) . 2_786 ?
O12 Fe1 Na1 86.66(12) . 2_786 ?
O23 Fe1 Na1 156.17(12) . 2_786 ?
O2 Fe1 Na1 37.36(12) . 2_786 ?
O13 Fe1 Na1 77.41(12) 2_786 2_786 ?
O13 Fe1 Na1 60.33(12) . 2_786 ?
C18 O13 Fe1 136.4(3) . 2_786 ?
C18 O13 Fe1 114.6(3) . . ?
Fe1 O13 Fe1 108.5(2) 2_786 . ?
C29 O22 Fe1 113.3(3) . . ?
C19 O12 Fe1 117.0(3) . . ?
C9 O2 Fe1 132.8(4) . . ?
C9 O2 Na1 105.1(3) . 2_786 ?
Fe1 O2 Na1 110.4(2) . 2_786 ?
C28 O23 Fe1 112.9(3) . . ?
C28 O23 Na1 125.8(4) . . ?
Fe1 O23 Na1 120.1(2) . . ?
C13 O11 Na2 169.0(5) . . ?
C23 O21 Na2 161.5(5) . 1_455 ?
O13 C18 C17 126.0(5) . . ?
O13 C18 C19 113.5(5) . . ?
C17 C18 C19 120.5(5) . . ?
C3 N2 C2 120.2(5) . . ?
C15 C14 C19 119.1(5) . . ?
C15 C14 C13 118.7(5) . . ?
C19 C14 C13 122.2(5) . . ?
O1 C3 N2 120.8(6) . . ?
O1 C3 C4 120.8(6) . . ?
N2 C3 C4 118.4(5) . . ?
C3 O1 Na2 160.1(5) . 2_785 ?
O23 C28 C27 124.8(6) . . ?
O23 C28 C29 115.1(5) . . ?
C27 C28 C29 120.0(6) . . ?
C25 C24 C29 117.8(6) . . ?
C25 C24 C23 119.2(6) . . ?
C29 C24 C23 122.6(6) . . ?
C13 N12 C12 123.2(6) . . ?
O2 C9 C8 120.4(5) . . ?
O2 C9 C4 122.1(5) . . ?
C8 C9 C4 117.4(5) . . ?
O2 C9 Na1 49.0(3) . 2_786 ?
C8 C9 Na1 103.5(4) . 2_786 ?
C4 C9 Na1 114.0(4) . 2_786 ?
O12 C19 C14 124.3(5) . . ?
O12 C19 C18 116.7(5) . . ?
C14 C19 C18 119.1(5) . . ?
O22 C29 C24 124.5(5) . . ?
O22 C29 C28 115.4(5) . . ?
C24 C29 C28 120.1(6) . . ?
N2 C2 C1 112.1(6) . . ?
C23 N21 C22 122.8(5) . . ?
C1 N1 C21 114.7(6) . . ?
C1 N1 C11 111.3(6) . . ?
C21 N1 C11 113.3(6) . . ?
O11 C13 N12 121.9(6) . . ?
O11 C13 C14 122.1(6) . . ?
N12 C13 C14 115.9(5) . . ?
C28 C27 C26 119.4(6) . . ?
C15 C16 C17 120.5(6) . . ?
C16 C15 C14 121.2(6) . . ?
N1 C21 C22 112.2(5) . . ?
C7 C8 C9 121.8(6) . . ?
C5 C4 C9 118.9(6) . . ?
C5 C4 C3 115.9(6) . . ?
C9 C4 C3 125.1(6) . . ?
C18 C17 C16 119.6(6) . . ?
N1 C1 C2 112.2(6) . . ?
O21 C23 N21 121.4(6) . . ?
O21 C23 C24 121.6(6) . . ?
N21 C23 C24 116.8(5) . . ?
C25 C26 C27 120.6(6) . . ?
C26 C25 C24 121.7(6) . . ?
C8 C7 C6 120.3(7) . . ?
N21 C22 C21 112.7(5) . . ?
N12 C12 C11 111.7(6) . . ?
C6 C5 C4 122.8(7) . . ?
N1 C11 C12 112.0(6) . . ?
C5 C6 C7 118.8(7) . . ?
O23 Na1 O30 123.3(2) . . ?
O23 Na1 O60 103.0(2) . . ?
O30 Na1 O60 106.3(2) . . ?
O23 Na1 O2 109.7(2) . 2_786 ?
O30 Na1 O2 103.2(2) . 2_786 ?
O60 Na1 O2 111.2(2) . 2_786 ?
O23 Na1 C9 117.0(2) . 2_786 ?
O30 Na1 C9 112.8(2) . 2_786 ?
O60 Na1 C9 85.3(2) . 2_786 ?
O2 Na1 C9 25.92(15) 2_786 2_786 ?
O23 Na1 Fe1 83.34(12) . 2_786 ?
O30 Na1 Fe1 104.5(2) . 2_786 ?
O60 Na1 Fe1 137.4(2) . 2_786 ?
O2 Na1 Fe1 32.19(10) 2_786 2_786 ?
C9 Na1 Fe1 55.74(12) 2_786 2_786 ?
O70 Na2 O11 124.3(4) . . ?
O70 Na2 O21 90.2(4) . 1_655 ?
O11 Na2 O21 104.7(2) . 1_655 ?
O70 Na2 O1 104.1(4) . 2_785 ?
O11 Na2 O1 122.6(2) . 2_785 ?
O21 Na2 O1 103.8(2) 1_655 2_785 ?
O70 Na2 O50 67.2(4) . . ?
O11 Na2 O50 91.8(3) . . ?
O21 Na2 O50 157.1(3) 1_655 . ?
O1 Na2 O50 79.4(3) 2_785 . ?
O70 Na2 O50A 41.1(4) . 2_775 ?
O11 Na2 O50A 88.2(3) . 2_775 ?
O21 Na2 O50A 80.7(3) 1_655 2_775 ?
O1 Na2 O50A 145.1(3) 2_785 2_775 ?
O50 Na2 O50A 84.1(4) . 2_775 ?
O70 Na2 C70 23.3(5) . . ?
O11 Na2 C70 124.7(5) . . ?
O21 Na2 C70 67.2(4) 1_655 . ?
O1 Na2 C70 112.1(5) 2_785 . ?
O50 Na2 C70 90.4(5) . . ?
O50A Na2 C70 37.2(5) 2_775 . ?
C30 O30 Na1 149.3(5) . . ?
O30 C30 N30 126.0(7) . . ?
C30 N30 C31 120.3(6) . . ?
C30 N30 C32 121.1(6) . . ?
C31 N30 C32 118.4(6) . . ?
C50 O50 Na2 135.2(9) . . ?
O50 C50 N50 125.1(11) . . ?
O50 C50 N50A 114.1(10) . . ?
N50 C50 N50A 20.5(8) . . ?
N50A N50 C50 95.4(29) . . ?
N50A N50 C51A 75.4(28) . . ?
C50 N50 C51A 119.9(12) . . ?
N50A N50 C52 104.3(30) . . ?
C50 N50 C52 122.9(14) . . ?
C51A N50 C52 116.7(14) . . ?
N50A N50 C52A 82.7(28) . . ?
C50 N50 C52A 130.1(13) . . ?
C51A N50 C52A 107.9(13) . . ?
C52 N50 C52A 21.9(9) . . ?
N50A N50 C51 28.6(25) . . ?
C50 N50 C51 102.0(11) . . ?
C51A N50 C51 48.0(9) . . ?
C52 N50 C51 120.5(13) . . ?
C52A N50 C51 99.3(12) . . ?
O50A C51 C51A 106.8(14) . . ?
O50A C51 N50A 122.6(14) . . ?
C51A C51 N50A 63.3(11) . . ?
O50A C51 N50 125.7(12) . . ?
C51A C51 N50 53.3(9) . . ?
N50A C51 N50 10.5(9) . . ?
C52A C52 N50 82.6(33) . . ?
C52A C52 N50A 65.4(31) . . ?
N50 C52 N50A 17.5(8) . . ?
C60A O60 Na1 143.5(9) . . ?
C60B O60 Na1 122.8(9) . . ?
C60A N60A C62A 122.5(18) . . ?
C60A N60A C61A 120.0(13) . . ?
C62A N60A C61A 117.4(15) . . ?
O60 C60A N60A 131.3(15) . . ?
C60B N60B C62B 118.7(23) . . ?
C60B N60B C61B 123.3(30) . . ?
C62B N60B C61B 117.9(25) . . ?
N60B C60B O60 119.1(19) . . ?
C70 O70 O50A 74.1(13) . 2_775 ?
C70 O70 Na2 117.8(11) . . ?
O50A O70 Na2 80.8(6) 2_775 . ?
N70 C70 O70 106.2(20) . . ?
N70 C70 O50A 166.4(18) . 2_775 ?
O70 C70 O50A 60.6(10) . 2_775 ?
N70 C70 Na2 117.1(15) . . ?
O70 C70 Na2 38.9(7) . . ?
O50A C70 Na2 55.4(5) 2_775 . ?
C51 C51A N50A 58.4(11) . . ?
C51 C51A N50 78.7(12) . . ?
N50A C51A N50 20.7(8) . . ?
C71 N70 N70 104.6(12) . 2_875 ?
C71 N70 C70 141.0(16) . . ?
N70 N70 C70 111.9(24) 2_875 . ?
C52 C52A N50 75.5(32) . . ?
C52 C52A N50A 95.0(34) . . ?
N50 C52A N50A 19.7(7) . . ?
N50 N50A C51 140.9(32) . . ?
N50 N50A C51A 83.9(28) . . ?
C51 N50A C51A 58.3(10) . . ?
N50 N50A C50 64.0(26) . . ?
C51 N50A C50 119.2(13) . . ?
C51A N50A C50 113.2(12) . . ?
N50 N50A C52A 77.6(28) . . ?
C51 N50A C52A 121.4(14) . . ?
C51A N50A C52A 108.7(13) . . ?
C50 N50A C52A 117.9(13) . . ?
N50 N50A C52 58.2(26) . . ?
C51 N50A C52 138.2(14) . . ?
C51A N50A C52 107.1(13) . . ?
C50 N50A C52 102.6(12) . . ?
C52A N50A C52 19.7(9) . . ?
C51 O50A O70 121.2(11) . 2_775 ?
C51 O50A C70 144.8(12) . 2_775 ?
O70 O50A C70 45.3(7) 2_775 2_775 ?
C51 O50A Na2 113.0(9) . 2_775 ?
O70 O50A Na2 58.2(5) 2_775 2_775 ?
C70 O50A Na2 87.3(7) 2_775 2_775 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O22 1.973(4) . ?
Fe1 O12 1.989(4) . ?
Fe1 O23 2.005(4) . ?
Fe1 O2 2.031(4) . ?
Fe1 O13 2.052(4) 2_786 ?
Fe1 O13 2.086(4) . ?
Fe1 Na1 3.572(3) 2_786 ?
O13 C18 1.349(7) . ?
O13 Fe1 2.052(4) 2_786 ?
O22 C29 1.338(7) . ?
O12 C19 1.330(7) . ?
O2 C9 1.340(7) . ?
O2 Na1 2.313(5) 2_786 ?
O23 C28 1.339(7) . ?
O23 Na1 2.228(5) . ?
O11 C13 1.237(7) . ?
O11 Na2 2.235(5) . ?
O21 C23 1.247(8) . ?
O21 Na2 2.237(5) 1_455 ?
C18 C17 1.380(8) . ?
C18 C19 1.423(8) . ?
N2 C3 1.335(8) . ?
N2 C2 1.464(8) . ?
C14 C15 1.394(8) . ?
C14 C19 1.410(8) . ?
C14 C13 1.499(9) . ?
C3 O1 1.239(8) . ?
C3 C4 1.491(9) . ?
O1 Na2 2.264(5) 2_785 ?
C28 C27 1.392(9) . ?
C28 C29 1.416(9) . ?
C24 C25 1.407(9) . ?
C24 C29 1.408(8) . ?
C24 C23 1.474(9) . ?
N12 C13 1.343(9) . ?
N12 C12 1.455(8) . ?
C9 C8 1.401(9) . ?
C9 C4 1.421(9) . ?
C9 Na1 2.960(6) 2_786 ?
C2 C1 1.514(10) . ?
N21 C23 1.337(9) . ?
N21 C22 1.452(8) . ?
N1 C1 1.444(9) . ?
N1 C21 1.457(9) . ?
N1 C11 1.477(9) . ?
C27 C26 1.395(10) . ?
C16 C15 1.375(9) . ?
C16 C17 1.398(9) . ?
C21 C22 1.511(10) . ?
C8 C7 1.381(9) . ?
C4 C5 1.387(9) . ?
C26 C25 1.373(10) . ?
C7 C6 1.381(10) . ?
C12 C11 1.490(10) . ?
C5 C6 1.366(11) . ?
Na1 O30 2.234(5) . ?
Na1 O60 2.292(6) . ?
Na1 O2 2.313(5) 2_786 ?
Na1 C9 2.960(6) 2_786 ?
Na1 Fe1 3.572(3) 2_786 ?
Na2 O70 2.166(11) . ?
Na2 O21 2.237(5) 1_655 ?
Na2 O1 2.264(5) 2_785 ?
Na2 O50 2.494(11) . ?
Na2 O50A 2.516(10) 2_775 ?
Na2 C70 3.05(2) . ?
O30 C30 1.231(8) . ?
C30 N30 1.317(9) . ?
N30 C31 1.455(9) . ?
N30 C32 1.462(9) . ?
O50 C50 1.224(13) . ?
C50 N50 1.31(2) . ?
C50 N50A 1.45(2) . ?
N50 N50A 0.51(2) . ?
N50 C51A 1.44(2) . ?
N50 C52 1.44(2) . ?
N50 C52A 1.48(2) . ?
N50 C51 1.76(2) . ?
C51 O50A 1.22(2) . ?
C51 C51A 1.33(2) . ?
C51 N50A 1.34(2) . ?
C52 C52A 0.56(2) . ?
C52 N50A 1.65(2) . ?
O60 C60A 1.143(15) . ?
O60 C60B 1.41(2) . ?
N60A C60A 1.35(2) . ?
N60A C62A 1.42(2) . ?
N60A C61A 1.45(2) . ?
N60B C60B 1.37(3) . ?
N60B C62B 1.46(4) . ?
N60B C61B 1.53(4) . ?
O70 C70 1.37(2) . ?
O70 O50A 1.67(2) 2_775 ?
C70 N70 1.35(2) . ?
C70 O50A 1.85(2) 2_775 ?
C51A N50A 1.40(2) . ?
N70 C71 1.25(2) . ?
N70 N70 1.28(3) 2_875 ?
C52A N50A 1.50(2) . ?
O50A O70 1.67(2) 2_775 ?
O50A C70 1.85(2) 2_775 ?
O50A Na2 2.516(10) 2_775 ?
