# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jamie_1
_database_code_depnum_ccdc_archive 'CCDC 1538836'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H60 Fe N5 Na O2 Si4'
_chemical_formula_weight         714.03

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'
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'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3817(2)
_cell_length_b                   20.4492(4)
_cell_length_c                   16.2656(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.628(2)
_cell_angle_gamma                90
_cell_volume                     4033.86(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.1
_cell_measurement_reflns_used    11832
_cell_measurement_theta_min      3.2354
_cell_measurement_theta_max      29.0493

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.92131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123.1
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.0727
_diffrn_reflns_number            33383
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.242
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9918
_reflns_number_gt                7690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.9274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9918
_refine_ls_number_parameters     513
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50065(2) 0.33142(2) 0.78358(2) 0.01646(7) Uani 1 1 d . . . . .
Si2 Si 0.72519(4) 0.27755(3) 0.75941(3) 0.02287(11) Uani 1 1 d . . . . .
Si3 Si 0.47020(4) 0.48779(2) 0.74732(3) 0.02296(11) Uani 1 1 d . . . . .
Si4 Si 0.40310(4) 0.39059(3) 0.60794(3) 0.02297(11) Uani 1 1 d . . . . .
Na1 Na 0.25643(5) 0.39288(3) 0.75998(4) 0.02278(15) Uani 1 1 d . . . . .
N1 N 0.20632(12) 0.28710(7) 0.80098(9) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.38478(11) 0.31081(7) 0.86430(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.55808(11) 0.34028(7) 0.91919(9) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.58962(11) 0.25835(7) 0.75328(9) 0.0209(3) Uani 1 1 d . . . . .
N5 N 0.43892(11) 0.40921(7) 0.71333(8) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.11474(16) 0.25052(10) 0.79411(13) 0.0321(4) Uani 1 1 d . . . . .
H1 H 0.0538 0.2610 0.7505 0.039 Uiso 1 1 calc R U . . .
C2 C 0.10333(16) 0.19905(10) 0.84579(14) 0.0339(5) Uani 1 1 d . . . . .
H2 H 0.0365 0.1750 0.8387 0.041 Uiso 1 1 calc R U . . .
C3 C 0.19228(17) 0.18348(9) 0.90840(13) 0.0319(5) Uani 1 1 d . . . . .
H3 H 0.1881 0.1478 0.9450 0.038 Uiso 1 1 calc R U . . .
C4 C 0.28681(15) 0.21984(9) 0.91736(11) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.3485 0.2094 0.9603 0.031 Uiso 1 1 calc R U . . .
C5 C 0.29245(13) 0.27255(8) 0.86298(10) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.46055(14) 0.32094(8) 0.93686(10) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.44649(16) 0.31770(9) 1.02049(11) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.3774 0.3058 1.0330 0.031 Uiso 1 1 calc R U . . .
C8 C 0.53476(18) 0.33211(9) 1.08354(11) 0.0323(5) Uani 1 1 d . . . . .
H8 H 0.5268 0.3300 1.1404 0.039 Uiso 1 1 calc R U . . .
C9 C 0.63502(18) 0.34969(10) 1.06529(12) 0.0336(5) Uani 1 1 d . . . . .
H9 H 0.6969 0.3586 1.1088 0.040 Uiso 1 1 calc R U . . .
C10 C 0.64253(15) 0.35393(9) 0.98214(11) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.7106 0.3671 0.9689 0.033 Uiso 1 1 calc R U . . .
C14 C 0.81693(16) 0.24484(11) 0.85665(12) 0.0362(5) Uani 1 1 d . . . . .
H14A H 0.8191 0.1970 0.8538 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7881 0.2581 0.9060 0.054 Uiso 1 1 calc R U . . .
H14C H 0.8916 0.2623 0.8610 0.054 Uiso 1 1 calc R U . . .
C15 C 0.78110(16) 0.24690(11) 0.66727(12) 0.0347(5) Uani 1 1 d . . . . .
H15A H 0.7328 0.2612 0.6150 0.052 Uiso 1 1 calc R U . . .
H15B H 0.7842 0.1990 0.6687 0.052 Uiso 1 1 calc R U . . .
H15C H 0.8554 0.2645 0.6701 0.052 Uiso 1 1 calc R U . . .
C16 C 0.74832(16) 0.36823(10) 0.76297(13) 0.0320(4) Uani 1 1 d . . . . .
H16A H 0.8265 0.3774 0.7649 0.048 Uiso 1 1 calc R U . . .
H16B H 0.7268 0.3863 0.8131 0.048 Uiso 1 1 calc R U . . .
H16C H 0.7037 0.3884 0.7127 0.048 Uiso 1 1 calc R U . . .
C17 C 0.54043(18) 0.49222(10) 0.85994(13) 0.0371(5) Uani 1 1 d . . . . .
H17A H 0.6125 0.4708 0.8674 0.056 Uiso 1 1 calc R U . . .
H17B H 0.4952 0.4701 0.8945 0.056 Uiso 1 1 calc R U . . .
H17C H 0.5505 0.5381 0.8771 0.056 Uiso 1 1 calc R U . . .
C18 C 0.56289(17) 0.53185(10) 0.68729(15) 0.0387(5) Uani 1 1 d . . . . .
H18A H 0.5258 0.5358 0.6283 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6316 0.5072 0.6911 0.058 Uiso 1 1 calc R U . . .
H18C H 0.5796 0.5756 0.7112 0.058 Uiso 1 1 calc R U . . .
C19 C 0.34150(15) 0.53811(9) 0.73957(12) 0.0273(4) Uani 1 1 d . . . . .
H19A H 0.3616 0.5836 0.7543 0.041 Uiso 1 1 calc R U . . .
H19B H 0.2974 0.5207 0.7783 0.041 Uiso 1 1 calc R U . . .
H19C H 0.2984 0.5362 0.6820 0.041 Uiso 1 1 calc R U . . .
C20 C 0.52419(18) 0.37763(12) 0.55709(12) 0.0412(5) Uani 1 1 d . . . . .
H20A H 0.4981 0.3664 0.4978 0.062 Uiso 1 1 calc R U . . .
H20B H 0.5698 0.3419 0.5855 0.062 Uiso 1 1 calc R U . . .
H20C H 0.5681 0.4178 0.5613 0.062 Uiso 1 1 calc R U . . .
C21 C 0.32148(19) 0.31319(10) 0.59402(12) 0.0362(5) Uani 1 1 d . . . . .
H21A H 0.2912 0.3062 0.5342 0.054 Uiso 1 1 calc R U . . .
H21B H 0.2610 0.3163 0.6245 0.054 Uiso 1 1 calc R U . . .
H21C H 0.3694 0.2764 0.6161 0.054 Uiso 1 1 calc R U . . .
C22 C 0.31536(17) 0.45481(10) 0.54396(11) 0.0326(5) Uani 1 1 d . . . . .
H22A H 0.2994 0.4418 0.4848 0.049 Uiso 1 1 calc R U . . .
H22B H 0.3549 0.4966 0.5500 0.049 Uiso 1 1 calc R U . . .
H22C H 0.2461 0.4595 0.5638 0.049 Uiso 1 1 calc R U . . .
Si1 Si 0.54791(5) 0.18053(3) 0.76969(4) 0.0206(2) Uani 0.850(2) 1 d D U P A 1
C11 C 0.4007(3) 0.1659(3) 0.7181(2) 0.0298(9) Uani 0.850(2) 1 d D U P A 1
H11A H 0.3928 0.1688 0.6571 0.045 Uiso 0.850(2) 1 calc R U P A 1
H11B H 0.3538 0.1989 0.7371 0.045 Uiso 0.850(2) 1 calc R U P A 1
H11C H 0.3783 0.1222 0.7332 0.045 Uiso 0.850(2) 1 calc R U P A 1
C12 C 0.56209(19) 0.16033(11) 0.88391(13) 0.0279(5) Uani 0.850(2) 1 d D U P A 1
H12A H 0.5204 0.1204 0.8898 0.042 Uiso 0.850(2) 1 calc R U P A 1
H12B H 0.5332 0.1966 0.9125 0.042 Uiso 0.850(2) 1 calc R U P A 1
H12C H 0.6401 0.1535 0.9091 0.042 Uiso 0.850(2) 1 calc R U P A 1
C13 C 0.6258(3) 0.1154(2) 0.7245(3) 0.0328(9) Uani 0.850(2) 1 d D U P A 1
H13A H 0.6204 0.1235 0.6644 0.049 Uiso 0.850(2) 1 calc R U P A 1
H13B H 0.5941 0.0725 0.7323 0.049 Uiso 0.850(2) 1 calc R U P A 1
H13C H 0.7034 0.1162 0.7531 0.049 Uiso 0.850(2) 1 calc R U P A 1
Si1' Si 0.5372(3) 0.18224(19) 0.7094(3) 0.0330(13) Uani 0.150(2) 1 d D U P A 2
C11' C 0.4115(16) 0.1610(15) 0.7474(13) 0.036(6) Uani 0.150(2) 1 d D U P A 2
H11D H 0.3604 0.1981 0.7386 0.053 Uiso 0.150(2) 1 calc R U P A 2
H11E H 0.4308 0.1506 0.8074 0.053 Uiso 0.150(2) 1 calc R U P A 2
H11F H 0.3763 0.1229 0.7165 0.053 Uiso 0.150(2) 1 calc R U P A 2
C12' C 0.5049(13) 0.1738(8) 0.5916(7) 0.048(4) Uani 0.150(2) 1 d D U P A 2
H12D H 0.4486 0.2059 0.5675 0.071 Uiso 0.150(2) 1 calc R U P A 2
H12E H 0.4773 0.1296 0.5763 0.071 Uiso 0.150(2) 1 calc R U P A 2
H12F H 0.5720 0.1815 0.5697 0.071 Uiso 0.150(2) 1 calc R U P A 2
C13' C 0.645(2) 0.1205(14) 0.7487(17) 0.051(8) Uani 0.150(2) 1 d D U P A 2
H13D H 0.6200 0.0775 0.7260 0.077 Uiso 0.150(2) 1 calc R U P A 2
H13E H 0.6582 0.1191 0.8101 0.077 Uiso 0.150(2) 1 calc R U P A 2
H13F H 0.7131 0.1324 0.7306 0.077 Uiso 0.150(2) 1 calc R U P A 2
O1 O 0.18396(12) 0.44334(7) 0.86672(9) 0.0387(3) Uani 1 1 d D U . . .
C23 C 0.0762(5) 0.4244(4) 0.8777(4) 0.0506(15) Uani 0.705(4) 1 d D U P B 1
H23A H 0.0426 0.3919 0.8350 0.061 Uiso 0.705(4) 1 calc R U P B 1
H23B H 0.0266 0.4627 0.8748 0.061 Uiso 0.705(4) 1 calc R U P B 1
C24 C 0.0995(3) 0.3948(2) 0.9643(2) 0.0641(11) Uani 0.705(4) 1 d D U P B 1
H24A H 0.1249 0.3490 0.9631 0.077 Uiso 0.705(4) 1 calc R U P B 1
H24B H 0.0334 0.3962 0.9898 0.077 Uiso 0.705(4) 1 calc R U P B 1
C25 C 0.1896(3) 0.4382(3) 1.0113(2) 0.0656(11) Uani 0.705(4) 1 d D U P B 1
H25A H 0.1581 0.4753 1.0378 0.079 Uiso 0.705(4) 1 calc R U P B 1
H25B H 0.2397 0.4133 1.0554 0.079 Uiso 0.705(4) 1 calc R U P B 1
C26 C 0.2487(5) 0.4616(3) 0.9465(3) 0.0462(13) Uani 0.705(4) 1 d D U P B 1
H26A H 0.2576 0.5097 0.9500 0.055 Uiso 0.705(4) 1 calc R U P B 1
H26B H 0.3227 0.4414 0.9547 0.055 Uiso 0.705(4) 1 calc R U P B 1
C23' C 0.0855(14) 0.4125(11) 0.8845(11) 0.053(2) Uani 0.295(4) 1 d D U P B 2
H23C H 0.1020 0.3683 0.9086 0.064 Uiso 0.295(4) 1 calc R U P B 2
H23D H 0.0272 0.4091 0.8332 0.064 Uiso 0.295(4) 1 calc R U P B 2
C24' C 0.0520(7) 0.4574(6) 0.9464(6) 0.0668(18) Uani 0.295(4) 1 d D U P B 2
H24C H -0.0009 0.4904 0.9175 0.080 Uiso 0.295(4) 1 calc R U P B 2
H24D H 0.0164 0.4327 0.9861 0.080 Uiso 0.295(4) 1 calc R U P B 2
C25' C 0.1513(8) 0.4890(6) 0.9909(6) 0.065(2) Uani 0.295(4) 1 d D U P B 2
H25C H 0.1400 0.5367 0.9947 0.078 Uiso 0.295(4) 1 calc R U P B 2
H25D H 0.1738 0.4710 1.0483 0.078 Uiso 0.295(4) 1 calc R U P B 2
C26' C 0.2329(12) 0.4751(10) 0.9418(9) 0.053(2) Uani 0.295(4) 1 d D U P B 2
H26C H 0.2677 0.5163 0.9287 0.063 Uiso 0.295(4) 1 calc R U P B 2
H26D H 0.2911 0.4468 0.9744 0.063 Uiso 0.295(4) 1 calc R U P B 2
O2 O 0.09337(11) 0.41900(6) 0.66510(8) 0.0327(3) Uani 1 1 d D U . . .
C27 C 0.0340(4) 0.3811(2) 0.5970(2) 0.0373(10) Uani 0.705(4) 1 d D U P B 1
H27A H 0.0347 0.3343 0.6124 0.045 Uiso 0.705(4) 1 calc R U P B 1
H27B H 0.0674 0.3859 0.5469 0.045 Uiso 0.705(4) 1 calc R U P B 1
C28 C -0.0840(5) 0.4078(3) 0.5792(4) 0.0337(11) Uani 0.705(4) 1 d D U P B 1
H28A H -0.1094 0.4171 0.5187 0.040 Uiso 0.705(4) 1 calc R U P B 1
H28B H -0.1352 0.3762 0.5971 0.040 Uiso 0.705(4) 1 calc R U P B 1
C29 C -0.0776(4) 0.4704(2) 0.6304(3) 0.0314(9) Uani 0.705(4) 1 d D U P B 1
H29A H -0.1090 0.4641 0.6812 0.038 Uiso 0.705(4) 1 calc R U P B 1
H29B H -0.1168 0.5067 0.5967 0.038 Uiso 0.705(4) 1 calc R U P B 1
C30 C 0.0459(4) 0.4833(2) 0.6534(3) 0.0303(10) Uani 0.705(4) 1 d D U P B 1
H30A H 0.0716 0.5068 0.6076 0.036 Uiso 0.705(4) 1 calc R U P B 1
H30B H 0.0650 0.5094 0.7056 0.036 Uiso 0.705(4) 1 calc R U P B 1
C27' C 0.0147(9) 0.3725(5) 0.6225(6) 0.038(2) Uani 0.295(4) 1 d D U P B 2
H27C H -0.0178 0.3472 0.6633 0.046 Uiso 0.295(4) 1 calc R U P B 2
H27D H 0.0504 0.3417 0.5893 0.046 Uiso 0.295(4) 1 calc R U P B 2
C28' C -0.0742(13) 0.4123(8) 0.5649(10) 0.039(2) Uani 0.295(4) 1 d D U P B 2
H28C H -0.0588 0.4153 0.5076 0.046 Uiso 0.295(4) 1 calc R U P B 2
H28D H -0.1480 0.3927 0.5618 0.046 Uiso 0.295(4) 1 calc R U P B 2
C29' C -0.0671(10) 0.4779(6) 0.6057(7) 0.038(2) Uani 0.295(4) 1 d D U P B 2
H29C H -0.1323 0.4854 0.6311 0.046 Uiso 0.295(4) 1 calc R U P B 2
H29D H -0.0645 0.5127 0.5638 0.046 Uiso 0.295(4) 1 calc R U P B 2
C30' C 0.0359(11) 0.4787(6) 0.6720(9) 0.038(2) Uani 0.295(4) 1 d D U P B 2
H30C H 0.0823 0.5166 0.6637 0.045 Uiso 0.295(4) 1 calc R U P B 2
H30D H 0.0175 0.4823 0.7283 0.045 Uiso 0.295(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.9769(14) . ?
Fe1 N5 2.0171(14) . ?
Fe1 N2 2.1723(13) . ?
Fe1 N3 2.1844(14) . ?
Fe1 Na1 3.2253(7) . ?
Si2 N4 1.7071(15) . ?
Si2 C14 1.875(2) . ?
Si2 C16 1.876(2) . ?
Si2 C15 1.8805(19) . ?
Si3 N5 1.7179(15) . ?
Si3 C17 1.865(2) . ?
Si3 C19 1.8796(19) . ?
Si3 C18 1.880(2) . ?
Si3 Na1 3.3219(9) . ?
Si4 N5 1.7245(14) . ?
Si4 C21 1.867(2) . ?
Si4 C20 1.871(2) . ?
Si4 C22 1.8793(19) . ?
Si4 Na1 3.3506(8) . ?
Na1 O2 2.3425(14) . ?
Na1 O1 2.3479(15) . ?
Na1 N1 2.3822(17) . ?
Na1 N5 2.5464(15) . ?
Na1 N2 2.6710(15) . ?
Na1 C5 2.9597(19) . ?
N1 C1 1.344(2) . ?
N1 C5 1.345(2) . ?
N2 C6 1.367(2) . ?
N2 C5 1.382(2) . ?
N3 C10 1.337(2) . ?
N3 C6 1.356(2) . ?
N4 Si1 1.7106(15) . ?
N4 Si1' 1.779(4) . ?
C1 C2 1.372(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.407(2) . ?
C7 C8 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si1 C11 1.871(4) . ?
Si1 C12 1.877(2) . ?
Si1 C13 1.879(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si1' C11' 1.839(17) . ?
Si1' C13' 1.853(17) . ?
Si1' C12' 1.885(12) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
O1 C26' 1.408(12) . ?
O1 C26 1.431(5) . ?
O1 C23 1.436(6) . ?
O1 C23' 1.453(13) . ?
C23 C24 1.506(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.479(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23' C24' 1.482(15) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.447(11) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.436(13) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
O2 C27 1.428(4) . ?
O2 C30' 1.429(12) . ?
O2 C27' 1.435(10) . ?
O2 C30 1.438(5) . ?
C27 C28 1.532(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C27' C28' 1.528(13) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.490(13) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.495(13) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?

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
N4 Fe1 N5 128.42(6) . . ?
N4 Fe1 N2 118.24(6) . . ?
N5 Fe1 N2 105.93(5) . . ?
N4 Fe1 N3 103.30(6) . . ?
N5 Fe1 N3 121.04(6) . . ?
N2 Fe1 N3 61.71(5) . . ?
N4 Fe1 Na1 145.19(4) . . ?
N5 Fe1 Na1 52.13(4) . . ?
N2 Fe1 Na1 55.25(4) . . ?
N3 Fe1 Na1 101.21(4) . . ?
N4 Si2 C14 112.86(8) . . ?
N4 Si2 C16 111.81(8) . . ?
C14 Si2 C16 105.30(10) . . ?
N4 Si2 C15 113.11(8) . . ?
C14 Si2 C15 107.20(9) . . ?
C16 Si2 C15 106.00(9) . . ?
N5 Si3 C17 113.07(8) . . ?
N5 Si3 C19 110.94(8) . . ?
C17 Si3 C19 105.10(9) . . ?
N5 Si3 C18 113.75(9) . . ?
C17 Si3 C18 105.92(10) . . ?
C19 Si3 C18 107.51(9) . . ?
N5 Si3 Na1 48.91(5) . . ?
C17 Si3 Na1 100.79(7) . . ?
C19 Si3 Na1 69.43(6) . . ?
C18 Si3 Na1 152.84(8) . . ?
N5 Si4 C21 109.41(8) . . ?
N5 Si4 C20 113.71(9) . . ?
C21 Si4 C20 106.78(11) . . ?
N5 Si4 C22 113.59(8) . . ?
C21 Si4 C22 106.67(10) . . ?
C20 Si4 C22 106.23(9) . . ?
N5 Si4 Na1 48.11(5) . . ?
C21 Si4 Na1 74.97(7) . . ?
C20 Si4 Na1 158.42(7) . . ?
C22 Si4 Na1 93.45(6) . . ?
O2 Na1 O1 88.84(5) . . ?
O2 Na1 N1 98.80(6) . . ?
O1 Na1 N1 91.84(6) . . ?
O2 Na1 N5 118.20(5) . . ?
O1 Na1 N5 131.07(6) . . ?
N1 Na1 N5 119.96(5) . . ?
O2 Na1 N2 152.28(5) . . ?
O1 Na1 N2 94.22(5) . . ?
N1 Na1 N2 53.62(5) . . ?
N5 Na1 N2 79.73(5) . . ?
O2 Na1 C5 125.04(5) . . ?
O1 Na1 C5 89.04(5) . . ?
N1 Na1 C5 26.45(5) . . ?
N5 Na1 C5 103.67(5) . . ?
N2 Na1 C5 27.81(4) . . ?
O2 Na1 Fe1 146.12(4) . . ?
O1 Na1 Fe1 124.90(4) . . ?
N1 Na1 Fe1 84.47(4) . . ?
N5 Na1 Fe1 38.71(3) . . ?
N2 Na1 Fe1 41.93(3) . . ?
C5 Na1 Fe1 65.04(3) . . ?
O2 Na1 Si3 114.68(4) . . ?
O1 Na1 Si3 102.54(4) . . ?
N1 Na1 Si3 143.47(4) . . ?
N5 Na1 Si3 30.56(3) . . ?
N2 Na1 Si3 91.55(4) . . ?
C5 Na1 Si3 119.33(4) . . ?
Fe1 Na1 Si3 59.697(15) . . ?
O2 Na1 Si4 92.31(4) . . ?
O1 Na1 Si4 153.73(5) . . ?
N1 Na1 Si4 113.85(4) . . ?
N5 Na1 Si4 30.27(3) . . ?
N2 Na1 Si4 96.81(4) . . ?
C5 Na1 Si4 111.34(4) . . ?
Fe1 Na1 Si4 56.482(14) . . ?
Si3 Na1 Si4 53.505(16) . . ?
C1 N1 C5 117.85(16) . . ?
C1 N1 Na1 138.16(13) . . ?
C5 N1 Na1 101.48(11) . . ?
C6 N2 C5 121.38(14) . . ?
C6 N2 Fe1 94.04(10) . . ?
C5 N2 Fe1 138.21(11) . . ?
C6 N2 Na1 132.06(11) . . ?
C5 N2 Na1 87.79(10) . . ?
Fe1 N2 Na1 82.82(5) . . ?
C10 N3 C6 119.41(15) . . ?
C10 N3 Fe1 146.69(13) . . ?
C6 N3 Fe1 93.86(10) . . ?
Si2 N4 Si1 121.95(9) . . ?
Si2 N4 Si1' 119.98(15) . . ?
Si2 N4 Fe1 113.73(8) . . ?
Si1 N4 Fe1 117.60(8) . . ?
Si1' N4 Fe1 125.76(14) . . ?
Si3 N5 Si4 121.51(8) . . ?
Si3 N5 Fe1 121.35(7) . . ?
Si4 N5 Fe1 112.40(7) . . ?
Si3 N5 Na1 100.53(6) . . ?
Si4 N5 Na1 101.61(7) . . ?
Fe1 N5 Na1 89.16(5) . . ?
N1 C1 C2 124.43(19) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 117.67(18) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 119.46(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.96(18) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 N2 114.50(15) . . ?
N1 C5 C4 120.62(16) . . ?
N2 C5 C4 124.79(16) . . ?
N1 C5 Na1 52.07(9) . . ?
N2 C5 Na1 64.40(9) . . ?
C4 C5 Na1 166.72(12) . . ?
N3 C6 N2 110.29(14) . . ?
N3 C6 C7 120.52(16) . . ?
N2 C6 C7 129.06(16) . . ?
C8 C7 C6 118.52(17) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 120.70(17) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 117.98(18) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N3 C10 C9 122.81(18) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 Si1 C11 112.13(16) . . ?
N4 Si1 C12 112.84(9) . . ?
C11 Si1 C12 107.28(13) . . ?
N4 Si1 C13 113.79(16) . . ?
C11 Si1 C13 104.0(2) . . ?
C12 Si1 C13 106.18(16) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 Si1' C11' 109.7(10) . . ?
N4 Si1' C13' 106.2(10) . . ?
C11' Si1' C13' 108.8(13) . . ?
N4 Si1' C12' 118.2(6) . . ?
C11' Si1' C12' 107.4(9) . . ?
C13' Si1' C12' 106.2(10) . . ?
Si1' C11' H11D 109.5 . . ?
Si1' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
Si1' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
Si1' C12' H12D 109.5 . . ?
Si1' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
Si1' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
Si1' C13' H13D 109.5 . . ?
Si1' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
Si1' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C26 O1 C23 108.8(4) . . ?
C26' O1 C23' 105.0(8) . . ?
C26' O1 Na1 133.0(6) . . ?
C26 O1 Na1 123.9(2) . . ?
C23 O1 Na1 118.5(3) . . ?
C23' O1 Na1 114.7(6) . . ?
O1 C23 C24 102.5(5) . . ?
O1 C23 H23A 111.3 . . ?
C24 C23 H23A 111.3 . . ?
O1 C23 H23B 111.3 . . ?
C24 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C23 C24 C25 102.8(4) . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C26 C25 C24 104.6(3) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
O1 C26 C25 107.1(4) . . ?
O1 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
O1 C23' C24' 103.1(10) . . ?
O1 C23' H23C 111.1 . . ?
C24' C23' H23C 111.1 . . ?
O1 C23' H23D 111.1 . . ?
C24' C23' H23D 111.1 . . ?
H23C C23' H23D 109.1 . . ?
C25' C24' C23' 106.9(8) . . ?
C25' C24' H24C 110.3 . . ?
C23' C24' H24C 110.3 . . ?
C25' C24' H24D 110.3 . . ?
C23' C24' H24D 110.3 . . ?
H24C C24' H24D 108.6 . . ?
C26' C25' C24' 104.8(8) . . ?
C26' C25' H25C 110.8 . . ?
C24' C25' H25C 110.8 . . ?
C26' C25' H25D 110.8 . . ?
C24' C25' H25D 110.8 . . ?
H25C C25' H25D 108.9 . . ?
O1 C26' C25' 110.2(9) . . ?
O1 C26' H26C 109.6 . . ?
C25' C26' H26C 109.6 . . ?
O1 C26' H26D 109.6 . . ?
C25' C26' H26D 109.6 . . ?
H26C C26' H26D 108.1 . . ?
C30' O2 C27' 107.6(7) . . ?
C27 O2 C30 105.1(3) . . ?
C27 O2 Na1 128.89(19) . . ?
C30' O2 Na1 121.3(5) . . ?
C27' O2 Na1 125.3(4) . . ?
C30 O2 Na1 124.8(2) . . ?
O2 C27 C28 106.0(4) . . ?
O2 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O2 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 C27 104.7(4) . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 102.7(4) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
O2 C30 C29 103.7(4) . . ?
O2 C30 H30A 111.0 . . ?
C29 C30 H30A 111.0 . . ?
O2 C30 H30B 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
O2 C27' C28' 106.1(9) . . ?
O2 C27' H27C 110.5 . . ?
C28' C27' H27C 110.5 . . ?
O2 C27' H27D 110.5 . . ?
C28' C27' H27D 110.5 . . ?
H27C C27' H27D 108.7 . . ?
C29' C28' C27' 103.7(10) . . ?
C29' C28' H28C 111.0 . . ?
C27' C28' H28C 111.0 . . ?
C29' C28' H28D 111.0 . . ?
C27' C28' H28D 111.0 . . ?
H28C C28' H28D 109.0 . . ?
C28' C29' C30' 107.2(9) . . ?
C28' C29' H29C 110.3 . . ?
C30' C29' H29C 110.3 . . ?
C28' C29' H29D 110.3 . . ?
C30' C29' H29D 110.3 . . ?
H29C C29' H29D 108.5 . . ?
O2 C30' C29' 107.5(9) . . ?
O2 C30' H30C 110.2 . . ?
C29' C30' H30C 110.2 . . ?
O2 C30' H30D 110.2 . . ?
C29' C30' H30D 110.2 . . ?
H30C C30' H30D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 Si2 N4 Si1 -48.46(13) . . . . ?
C16 Si2 N4 Si1 -166.96(10) . . . . ?
C15 Si2 N4 Si1 73.46(12) . . . . ?
C14 Si2 N4 Si1' -85.8(2) . . . . ?
C16 Si2 N4 Si1' 155.6(2) . . . . ?
C15 Si2 N4 Si1' 36.1(2) . . . . ?
C14 Si2 N4 Fe1 102.06(10) . . . . ?
C16 Si2 N4 Fe1 -16.44(11) . . . . ?
C15 Si2 N4 Fe1 -136.02(9) . . . . ?
C17 Si3 N5 Si4 -165.08(10) . . . . ?
C19 Si3 N5 Si4 77.14(11) . . . . ?
C18 Si3 N5 Si4 -44.22(13) . . . . ?
Na1 Si3 N5 Si4 110.74(11) . . . . ?
C17 Si3 N5 Fe1 -11.33(12) . . . . ?
C19 Si3 N5 Fe1 -129.10(9) . . . . ?
C18 Si3 N5 Fe1 109.54(10) . . . . ?
Na1 Si3 N5 Fe1 -95.50(8) . . . . ?
C17 Si3 N5 Na1 84.17(9) . . . . ?
C19 Si3 N5 Na1 -33.60(9) . . . . ?
C18 Si3 N5 Na1 -154.96(8) . . . . ?
C21 Si4 N5 Si3 -156.91(10) . . . . ?
C20 Si4 N5 Si3 83.81(12) . . . . ?
C22 Si4 N5 Si3 -37.85(13) . . . . ?
Na1 Si4 N5 Si3 -110.18(11) . . . . ?
C21 Si4 N5 Fe1 47.19(11) . . . . ?
C20 Si4 N5 Fe1 -72.09(11) . . . . ?
C22 Si4 N5 Fe1 166.26(8) . . . . ?
Na1 Si4 N5 Fe1 93.93(8) . . . . ?
C21 Si4 N5 Na1 -46.74(10) . . . . ?
C20 Si4 N5 Na1 -166.02(9) . . . . ?
C22 Si4 N5 Na1 72.33(9) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
Na1 N1 C1 C2 -158.43(15) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C1 N1 C5 N2 177.91(15) . . . . ?
Na1 N1 C5 N2 -16.83(15) . . . . ?
C1 N1 C5 C4 1.3(2) . . . . ?
Na1 N1 C5 C4 166.55(13) . . . . ?
C1 N1 C5 Na1 -165.25(19) . . . . ?
C6 N2 C5 N1 154.30(15) . . . . ?
Fe1 N2 C5 N1 -62.0(2) . . . . ?
Na1 N2 C5 N1 14.67(14) . . . . ?
C6 N2 C5 C4 -29.3(2) . . . . ?
Fe1 N2 C5 C4 114.47(18) . . . . ?
Na1 N2 C5 C4 -168.88(16) . . . . ?
C6 N2 C5 Na1 139.62(16) . . . . ?
Fe1 N2 C5 Na1 -76.65(14) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C4 C5 N2 -177.40(16) . . . . ?
C3 C4 C5 Na1 51.8(6) . . . . ?
C10 N3 C6 N2 178.72(15) . . . . ?
Fe1 N3 C6 N2 -2.95(14) . . . . ?
C10 N3 C6 C7 2.5(2) . . . . ?
Fe1 N3 C6 C7 -179.13(14) . . . . ?
C5 N2 C6 N3 159.68(15) . . . . ?
Fe1 N2 C6 N3 2.97(14) . . . . ?
Na1 N2 C6 N3 -81.00(17) . . . . ?
C5 N2 C6 C7 -24.6(3) . . . . ?
Fe1 N2 C6 C7 178.73(17) . . . . ?
Na1 N2 C6 C7 94.8(2) . . . . ?
N3 C6 C7 C8 -2.4(3) . . . . ?
N2 C6 C7 C8 -177.83(18) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C6 N3 C10 C9 -0.5(3) . . . . ?
Fe1 N3 C10 C9 -177.44(16) . . . . ?
C8 C9 C10 N3 -1.6(3) . . . . ?
Si2 N4 Si1 C11 -156.61(17) . . . . ?
Si1' N4 Si1 C11 -60.1(3) . . . . ?
Fe1 N4 Si1 C11 53.95(18) . . . . ?
Si2 N4 Si1 C12 82.11(12) . . . . ?
Si1' N4 Si1 C12 178.6(3) . . . . ?
Fe1 N4 Si1 C12 -67.34(12) . . . . ?
Si2 N4 Si1 C13 -38.96(18) . . . . ?
Si1' N4 Si1 C13 57.5(3) . . . . ?
Fe1 N4 Si1 C13 171.59(15) . . . . ?
Si2 N4 Si1' C11' 157.8(7) . . . . ?
Si1 N4 Si1' C11' 54.5(7) . . . . ?
Fe1 N4 Si1' C11' -31.1(8) . . . . ?
Si2 N4 Si1' C13' 40.5(12) . . . . ?
Si1 N4 Si1' C13' -62.8(11) . . . . ?
Fe1 N4 Si1' C13' -148.5(11) . . . . ?
Si2 N4 Si1' C12' -78.5(6) . . . . ?
Si1 N4 Si1' C12' 178.2(7) . . . . ?
Fe1 N4 Si1' C12' 92.5(6) . . . . ?
C26' O1 C23 C24 -46.1(10) . . . . ?
C26 O1 C23 C24 -32.4(6) . . . . ?
C23' O1 C23 C24 44(4) . . . . ?
Na1 O1 C23 C24 116.4(4) . . . . ?
O1 C23 C24 C25 37.5(6) . . . . ?
C23 C24 C25 C26 -29.3(6) . . . . ?
C26' O1 C26 C25 91(3) . . . . ?
C23 O1 C26 C25 14.0(6) . . . . ?
C23' O1 C26 C25 2.8(11) . . . . ?
Na1 O1 C26 C25 -132.7(3) . . . . ?
C24 C25 C26 O1 10.4(6) . . . . ?
C26' O1 C23' C24' 31.4(18) . . . . ?
C26 O1 C23' C24' 45.4(16) . . . . ?
C23 O1 C23' C24' -62(4) . . . . ?
Na1 O1 C23' C24' -174.4(9) . . . . ?
O1 C23' C24' C25' -28.0(18) . . . . ?
C23' C24' C25' C26' 13.7(18) . . . . ?
C26 O1 C26' C25' -119(4) . . . . ?
C23 O1 C26' C25' -12.7(17) . . . . ?
C23' O1 C26' C25' -24.3(19) . . . . ?
Na1 O1 C26' C25' -171.6(7) . . . . ?
C24' C25' C26' O1 6.4(18) . . . . ?
C30' O2 C27 C28 -19.4(8) . . . . ?
C27' O2 C27 C28 69.1(14) . . . . ?
C30 O2 C27 C28 -33.8(5) . . . . ?
Na1 O2 C27 C28 158.3(3) . . . . ?
O2 C27 C28 C29 10.8(5) . . . . ?
C27 C28 C29 C30 14.6(5) . . . . ?
C27 O2 C30 C29 43.5(4) . . . . ?
C30' O2 C30 C29 -67(3) . . . . ?
C27' O2 C30 C29 20.7(6) . . . . ?
Na1 O2 C30 C29 -148.0(2) . . . . ?
C28 C29 C30 O2 -35.2(4) . . . . ?
C27 O2 C27' C28' -70.1(15) . . . . ?
C30' O2 C27' C28' 29.0(13) . . . . ?
C30 O2 C27' C28' 13.8(11) . . . . ?
Na1 O2 C27' C28' -177.5(8) . . . . ?
O2 C27' C28' C29' -24.5(14) . . . . ?
C27' C28' C29' C30' 11.4(16) . . . . ?
C27 O2 C30' C29' 1.4(13) . . . . ?
C27' O2 C30' C29' -21.8(14) . . . . ?
C30 O2 C30' C29' 75(3) . . . . ?
Na1 O2 C30' C29' -176.5(7) . . . . ?
C28' C29' C30' O2 5.7(16) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-3

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jamie_2
_database_code_depnum_ccdc_archive 'CCDC 1538835'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

#--------------------------------------------------------
#------------------------COMPOUND 2----------------------
#-------------------------------------------------------

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 Fe2 N8 Si4'
_chemical_formula_weight         772.87

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3817(2)
_cell_length_b                   20.4274(4)
_cell_length_c                   10.5678(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.402(2)
_cell_angle_gamma                90
_cell_volume                     1961.61(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0
_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      2.9856
_cell_measurement_theta_max      29.3114

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.97679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123.0
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.0727
_diffrn_reflns_number            11789
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4897
_reflns_number_gt                3951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.7609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4897
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55743(3) 0.42423(2) 0.97528(2) 0.01243(7) Uani 1 1 d . . . . .
Si1 Si 0.28174(5) 0.33561(2) 0.84378(5) 0.01617(11) Uani 1 1 d . . . . .
Si2 Si 0.57320(6) 0.31023(2) 0.78276(5) 0.01768(12) Uani 1 1 d . . . . .
N1 N 0.46632(15) 0.34945(7) 0.86969(14) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.52898(16) 0.47101(7) 1.15111(14) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.72503(16) 0.40661(7) 1.16011(14) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.30904(16) 0.52217(7) 1.12069(14) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.2011(2) 0.38404(11) 0.9588(2) 0.0292(5) Uani 1 1 d . . . . .
H1A H 0.2547 0.3744 1.0490 0.044 Uiso 1 1 calc R U . . .
H1B H 0.0973 0.3723 0.9464 0.044 Uiso 1 1 calc R U . . .
H1C H 0.2092 0.4309 0.9415 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2298(2) 0.24830(10) 0.8662(2) 0.0304(5) Uani 1 1 d . . . . .
H2A H 0.1324 0.2470 0.8844 0.046 Uiso 1 1 calc R U . . .
H2B H 0.3024 0.2288 0.9395 0.046 Uiso 1 1 calc R U . . .
H2C H 0.2274 0.2235 0.7863 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1758(2) 0.35981(12) 0.6752(2) 0.0328(5) Uani 1 1 d . . . . .
H3A H 0.1886 0.4068 0.6626 0.049 Uiso 1 1 calc R U . . .
H3B H 0.0712 0.3502 0.6648 0.049 Uiso 1 1 calc R U . . .
H3C H 0.2124 0.3351 0.6104 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5048(2) 0.22674(10) 0.7236(2) 0.0284(5) Uani 1 1 d . . . . .
H4A H 0.5072 0.1982 0.7987 0.043 Uiso 1 1 calc R U . . .
H4B H 0.5679 0.2083 0.6713 0.043 Uiso 1 1 calc R U . . .
H4C H 0.4036 0.2300 0.6699 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5825(3) 0.35730(10) 0.6320(2) 0.0302(5) Uani 1 1 d . . . . .
H5A H 0.6304 0.3996 0.6573 0.045 Uiso 1 1 calc R U . . .
H5B H 0.4827 0.3645 0.5777 0.045 Uiso 1 1 calc R U . . .
H5C H 0.6394 0.3323 0.5823 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7645(2) 0.29733(10) 0.8859(2) 0.0293(5) Uani 1 1 d . . . . .
H6A H 0.7621 0.2664 0.9563 0.044 Uiso 1 1 calc R U . . .
H6B H 0.8051 0.3392 0.9237 0.044 Uiso 1 1 calc R U . . .
H6C H 0.8264 0.2796 0.8318 0.044 Uiso 1 1 calc R U . . .
C7 C 0.65412(19) 0.44360(8) 1.23080(17) 0.0144(3) Uani 1 1 d . . . . .
C8 C 0.7096(2) 0.45226(9) 1.36579(17) 0.0198(4) Uani 1 1 d . . . . .
H8 H 0.6612 0.4802 1.4137 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8358(2) 0.41922(10) 1.42712(18) 0.0221(4) Uani 1 1 d . . . . .
H9 H 0.8749 0.4238 1.5186 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9062(2) 0.37912(9) 1.35534(19) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.9916 0.3550 1.3970 0.025 Uiso 1 1 calc R U . . .
C11 C 0.84889(19) 0.37532(9) 1.22180(18) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.8990 0.3496 1.1716 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1731(2) 0.52884(9) 1.13927(18) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.1055 0.5570 1.0826 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1276(2) 0.49681(9) 1.23649(19) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.0309 0.5026 1.2474 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2281(2) 0.45550(9) 1.31880(19) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.2009 0.4336 1.3885 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3662(2) 0.44641(9) 1.29936(17) 0.0179(4) Uani 1 1 d . . . . .
H15 H 0.4352 0.4185 1.3552 0.021 Uiso 1 1 calc R U . . .
C16 C 0.40337(19) 0.47936(8) 1.19501(16) 0.0139(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.9583(14) . ?
Fe1 N4 2.1044(14) 3_667 ?
Fe1 N2 2.1642(14) . ?
Fe1 N3 2.2112(15) . ?
Si1 N1 1.7081(15) . ?
Si1 C1 1.867(2) . ?
Si1 C3 1.877(2) . ?
Si1 C2 1.880(2) . ?
Si2 N1 1.7174(15) . ?
Si2 C6 1.872(2) . ?
Si2 C4 1.874(2) . ?
Si2 C5 1.882(2) . ?
N2 C16 1.380(2) . ?
N2 C7 1.382(2) . ?
N3 C11 1.344(2) . ?
N3 C7 1.349(2) . ?
N4 C12 1.345(2) . ?
N4 C16 1.349(2) . ?
N4 Fe1 2.1045(14) 3_667 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.403(2) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(2) . ?
C15 H15 0.9500 . ?

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
N1 Fe1 N4 111.04(6) . 3_667 ?
N1 Fe1 N2 134.76(6) . . ?
N4 Fe1 N2 113.54(5) 3_667 . ?
N1 Fe1 N3 119.34(6) . . ?
N4 Fe1 N3 97.63(5) 3_667 . ?
N2 Fe1 N3 61.70(5) . . ?
N1 Si1 C1 111.50(8) . . ?
N1 Si1 C3 112.63(9) . . ?
C1 Si1 C3 105.89(10) . . ?
N1 Si1 C2 114.92(8) . . ?
C1 Si1 C2 105.13(10) . . ?
C3 Si1 C2 106.07(10) . . ?
N1 Si2 C6 110.91(8) . . ?
N1 Si2 C4 113.96(9) . . ?
C6 Si2 C4 105.38(9) . . ?
N1 Si2 C5 111.78(9) . . ?
C6 Si2 C5 108.98(10) . . ?
C4 Si2 C5 105.46(9) . . ?
Si1 N1 Si2 122.72(9) . . ?
Si1 N1 Fe1 120.12(8) . . ?
Si2 N1 Fe1 116.01(8) . . ?
C16 N2 C7 120.82(15) . . ?
C16 N2 Fe1 129.87(11) . . ?
C7 N2 Fe1 94.40(10) . . ?
C11 N3 C7 118.94(16) . . ?
C11 N3 Fe1 147.65(13) . . ?
C7 N3 Fe1 93.31(10) . . ?
C12 N4 C16 119.31(15) . . ?
C12 N4 Fe1 135.85(12) . 3_667 ?
C16 N4 Fe1 103.59(11) . 3_667 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N2 110.55(15) . . ?
N3 C7 C8 121.65(16) . . ?
N2 C7 C8 127.77(16) . . ?
C9 C8 C7 118.34(17) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.13(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 118.25(17) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N3 C11 C10 122.59(18) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C13 122.95(17) . . ?
N4 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.80(17) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 120.31(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 118.60(17) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N4 C16 N2 112.07(15) . . ?
N4 C16 C15 120.79(16) . . ?
N2 C16 C15 127.05(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Si1 N1 Si2 177.99(11) . . . . ?
C3 Si1 N1 Si2 -63.13(13) . . . . ?
C2 Si1 N1 Si2 58.49(13) . . . . ?
C1 Si1 N1 Fe1 -14.74(13) . . . . ?
C3 Si1 N1 Fe1 104.15(11) . . . . ?
C2 Si1 N1 Fe1 -134.23(10) . . . . ?
C6 Si2 N1 Si1 -147.64(10) . . . . ?
C4 Si2 N1 Si1 -28.93(14) . . . . ?
C5 Si2 N1 Si1 90.52(12) . . . . ?
C6 Si2 N1 Fe1 44.60(11) . . . . ?
C4 Si2 N1 Fe1 163.31(9) . . . . ?
C5 Si2 N1 Fe1 -77.24(11) . . . . ?
C11 N3 C7 N2 -179.23(15) . . . . ?
Fe1 N3 C7 N2 -1.95(14) . . . . ?
C11 N3 C7 C8 2.6(3) . . . . ?
Fe1 N3 C7 C8 179.87(15) . . . . ?
C16 N2 C7 N3 144.62(15) . . . . ?
Fe1 N2 C7 N3 2.00(14) . . . . ?
C16 N2 C7 C8 -37.4(3) . . . . ?
Fe1 N2 C7 C8 -179.97(17) . . . . ?
N3 C7 C8 C9 -3.2(3) . . . . ?
N2 C7 C8 C9 178.95(17) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C7 N3 C11 C10 0.5(3) . . . . ?
Fe1 N3 C11 C10 -174.43(16) . . . . ?
C9 C10 C11 N3 -2.8(3) . . . . ?
C16 N4 C12 C13 4.1(3) . . . . ?
Fe1 N4 C12 C13 -160.72(14) 3_667 . . . ?
N4 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C12 N4 C16 N2 170.81(15) . . . . ?
Fe1 N4 C16 N2 -20.01(16) 3_667 . . . ?
C12 N4 C16 C15 -6.1(2) . . . . ?
Fe1 N4 C16 C15 163.11(14) 3_667 . . . ?
C7 N2 C16 N4 162.78(15) . . . . ?
Fe1 N2 C16 N4 -69.30(19) . . . . ?
C7 N2 C16 C15 -20.6(3) . . . . ?
Fe1 N2 C16 C15 107.34(19) . . . . ?
C14 C15 C16 N4 4.2(3) . . . . ?
C14 C15 C16 N2 -172.21(17) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jamie_4_prep
_database_code_depnum_ccdc_archive 'CCDC 1538837'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H36 Fe N9 Na O'
_chemical_formula_weight         707.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5102(10)
_cell_length_b                   9.6402(4)
_cell_length_c                   17.7307(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.067(4)
_cell_angle_gamma                90
_cell_volume                     3462.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.6(8)
_cell_measurement_reflns_used    2039
_cell_measurement_theta_min      4.3660
_cell_measurement_theta_max      67.1010

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123.6(8)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_reflns_number            11902
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.366
_diffrn_reflns_theta_max         70.980
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6609
_reflns_number_gt                3787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     466
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22963(3) 0.25057(8) 0.35871(3) 0.02822(16) Uani 1 1 d . . . . .
Na1 Na 0.27644(9) 0.31926(19) 0.18166(9) 0.0362(4) Uani 1 1 d . . . . .
O1 O 0.38069(18) 0.3756(4) 0.14937(18) 0.0451(9) Uani 1 1 d . . . . .
N1 N 0.3183(2) 0.0750(4) 0.20176(19) 0.0353(9) Uani 1 1 d . . . . .
N2 N 0.32395(18) 0.2050(4) 0.30959(18) 0.0318(9) Uani 1 1 d . . . . .
N3 N 0.31928(19) 0.3666(4) 0.39979(18) 0.0313(9) Uani 1 1 d . . . . .
N4 N 0.2504(2) 0.5536(4) 0.24338(19) 0.0380(10) Uani 1 1 d . . . . .
N5 N 0.18625(18) 0.3663(4) 0.25909(18) 0.0297(8) Uani 1 1 d . . . . .
N6 N 0.13834(19) 0.1677(4) 0.28402(18) 0.0310(9) Uani 1 1 d . . . . .
N7 N 0.17863(19) 0.3363(4) 0.44333(18) 0.0322(9) Uani 1 1 d . . . . .
N8 N 0.21887(19) 0.1828(4) 0.54775(18) 0.0321(9) Uani 1 1 d . . . . .
N9 N 0.24008(18) 0.0759(4) 0.43043(18) 0.0308(9) Uani 1 1 d . . . . .
C1 C 0.3416(3) -0.0256(5) 0.1603(3) 0.0456(13) Uani 1 1 d . . . . .
H1 H 0.3166 -0.0482 0.1121 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3989(3) -0.0970(5) 0.1833(3) 0.0461(13) Uani 1 1 d . . . . .
H2 H 0.4140 -0.1652 0.1514 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4342(3) -0.0670(6) 0.2544(3) 0.0492(14) Uani 1 1 d . . . . .
H3 H 0.4736 -0.1161 0.2730 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4113(3) 0.0355(6) 0.2982(3) 0.0471(14) Uani 1 1 d . . . . .
H4 H 0.4350 0.0575 0.3472 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3531(2) 0.1065(5) 0.2701(2) 0.0361(11) Uani 1 1 d . . . . .
C6 C 0.3585(2) 0.3021(5) 0.3548(2) 0.0326(10) Uani 1 1 d . . . . .
C7 C 0.4240(2) 0.3489(5) 0.3562(3) 0.0429(12) Uani 1 1 d . . . . .
H7 H 0.4525 0.3038 0.3265 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4458(3) 0.4603(6) 0.4012(3) 0.0519(14) Uani 1 1 d . . . . .
H8 H 0.4895 0.4934 0.4020 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4050(3) 0.5258(6) 0.4457(3) 0.0511(14) Uani 1 1 d . . . . .
H9 H 0.4197 0.6033 0.4768 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3420(3) 0.4731(5) 0.4426(2) 0.0399(12) Uani 1 1 d . . . . .
H10 H 0.3136 0.5160 0.4730 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2575(3) 0.6918(5) 0.2333(2) 0.0427(13) Uani 1 1 d . . . . .
H11 H 0.3012 0.7265 0.2367 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2071(3) 0.7850(5) 0.2188(2) 0.0438(13) Uani 1 1 d . . . . .
H12 H 0.2149 0.8807 0.2111 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1441(3) 0.7331(5) 0.2159(2) 0.0442(13) Uani 1 1 d . . . . .
H13 H 0.1073 0.7938 0.2059 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1343(2) 0.5950(5) 0.2273(2) 0.0357(11) Uani 1 1 d . . . . .
H14 H 0.0907 0.5602 0.2256 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1880(2) 0.5051(5) 0.2415(2) 0.0312(10) Uani 1 1 d . . . . .
C16 C 0.1318(2) 0.2831(5) 0.2399(2) 0.0341(11) Uani 1 1 d . . . . .
C17 C 0.0773(3) 0.2989(5) 0.1809(3) 0.0471(13) Uani 1 1 d . . . . .
H17 H 0.0725 0.3796 0.1498 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0318(3) 0.1954(6) 0.1700(3) 0.0591(16) Uani 1 1 d . . . . .
H18 H -0.0051 0.2039 0.1304 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0382(3) 0.0768(6) 0.2156(3) 0.0567(15) Uani 1 1 d . . . . .
H19 H 0.0064 0.0045 0.2082 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0923(3) 0.0690(5) 0.2716(3) 0.0426(12) Uani 1 1 d . . . . .
H20 H 0.0974 -0.0110 0.3033 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1442(3) 0.4532(5) 0.4228(3) 0.0434(13) Uani 1 1 d . . . . .
H21 H 0.1330 0.4722 0.3698 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1246(3) 0.5455(5) 0.4724(3) 0.0489(14) Uani 1 1 d . . . . .
H22 H 0.1009 0.6270 0.4549 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1406(3) 0.5157(6) 0.5502(3) 0.0499(14) Uani 1 1 d . . . . .
H23 H 0.1276 0.5773 0.5869 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1740(3) 0.4005(5) 0.5728(2) 0.0425(13) Uani 1 1 d . . . . .
H24 H 0.1858 0.3824 0.6258 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1925(2) 0.3037(5) 0.5191(2) 0.0294(10) Uani 1 1 d . . . . .
C26 C 0.2313(2) 0.0711(5) 0.5054(2) 0.0298(10) Uani 1 1 d . . . . .
C27 C 0.2345(2) -0.0602(5) 0.5428(2) 0.0351(11) Uani 1 1 d . . . . .
H27 H 0.2286 -0.0649 0.5948 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2456(3) -0.1785(5) 0.5054(2) 0.0421(12) Uani 1 1 d . . . . .
H28 H 0.2477 -0.2652 0.5312 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2541(3) -0.1724(5) 0.4291(3) 0.0422(12) Uani 1 1 d . . . . .
H29 H 0.2619 -0.2536 0.4015 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2508(2) -0.0457(5) 0.3960(2) 0.0363(11) Uani 1 1 d . . . . .
H30 H 0.2564 -0.0415 0.3439 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3980(3) 0.5165(5) 0.1366(3) 0.0468(13) Uani 1 1 d . . . . .
H31A H 0.4357 0.5460 0.1751 0.056 Uiso 1 1 calc R U . . .
H31B H 0.3601 0.5788 0.1399 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4165(3) 0.5207(7) 0.0568(3) 0.0641(18) Uani 1 1 d . . . . .
H32A H 0.3774 0.5387 0.0176 0.077 Uiso 1 1 calc R U . . .
H32B H 0.4504 0.5923 0.0530 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4433(3) 0.3770(6) 0.0491(3) 0.0596(17) Uani 1 1 d . . . . .
H33A H 0.4901 0.3706 0.0734 0.072 Uiso 1 1 calc R U . . .
H33B H 0.4396 0.3496 -0.0052 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3996(3) 0.2887(5) 0.0905(3) 0.0526(15) Uani 1 1 d . . . . .
H34A H 0.3602 0.2574 0.0551 0.063 Uiso 1 1 calc R U . . .
H34B H 0.4239 0.2061 0.1131 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0082(5) 0.2630(9) -0.0650(6) 0.052(3) Uani 0.5 1 d D U P A -1
H41A H -0.0343 0.2147 -0.0693 0.078 Uiso 0.5 1 d R U P A -1
H41B H 0.0421 0.2091 -0.0326 0.078 Uiso 0.5 1 d R U P A -1
H41C H 0.0205 0.2736 -0.1159 0.078 Uiso 0.5 1 d R U P A -1
C35 C 0.0026(6) 0.3992(8) -0.0290(6) 0.040(3) Uani 0.5 1 d DG U P A -1
C36 C 0.0575(5) 0.4856(9) -0.0157(6) 0.036(3) Uani 0.5 1 d G U P A -1
H36 H 0.0974 0.4591 -0.0327 0.043 Uiso 0.5 1 calc R U P A -1
C37 C 0.0540(6) 0.6108(9) 0.0224(7) 0.050(3) Uani 0.5 1 d G U P A -1
H37 H 0.0915 0.6698 0.0315 0.060 Uiso 0.5 1 calc R U P A -1
C38 C -0.0044(7) 0.6495(9) 0.0472(7) 0.047(3) Uani 0.5 1 d G U P A -1
H38 H -0.0067 0.7350 0.0733 0.056 Uiso 0.5 1 calc R U P A -1
C39 C -0.0592(6) 0.5631(11) 0.0340(7) 0.051(3) Uani 0.5 1 d G U P A -1
H39 H -0.0991 0.5896 0.0509 0.061 Uiso 0.5 1 calc R U P A -1
C40 C -0.0557(5) 0.4380(9) -0.0042(6) 0.043(3) Uani 0.5 1 d G U P A -1
H40 H -0.0932 0.3789 -0.0132 0.052 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N9 2.101(3) . ?
Fe1 N7 2.127(3) . ?
Fe1 N5 2.159(3) . ?
Fe1 N3 2.177(4) . ?
Fe1 N6 2.262(4) . ?
Fe1 N2 2.286(4) . ?
Fe1 Na1 3.4879(17) . ?
Na1 O1 2.362(4) . ?
Na1 N8 2.480(4) 4_565 ?
Na1 N1 2.512(4) . ?
Na1 N5 2.512(4) . ?
Na1 N2 2.571(4) . ?
Na1 N4 2.602(4) . ?
Na1 C15 2.869(5) . ?
Na1 C5 2.892(5) . ?
O1 C31 1.431(5) . ?
O1 C34 1.438(5) . ?
N1 C5 1.341(5) . ?
N1 C1 1.349(6) . ?
N2 C6 1.357(5) . ?
N2 C5 1.372(6) . ?
N3 C10 1.318(5) . ?
N3 C6 1.368(5) . ?
N4 C11 1.354(6) . ?
N4 C15 1.357(6) . ?
N5 C16 1.372(6) . ?
N5 C15 1.376(5) . ?
N6 C20 1.334(6) . ?
N6 C16 1.355(5) . ?
N7 C21 1.348(6) . ?
N7 C25 1.366(5) . ?
N8 C25 1.350(5) . ?
N8 C26 1.360(5) . ?
N8 Na1 2.480(4) 4_566 ?
N9 C30 1.355(5) . ?
N9 C26 1.370(5) . ?
C1 C2 1.368(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C6 C7 1.414(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.364(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C16 C17 1.414(6) . ?
C17 C18 1.359(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.356(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.333(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.426(6) . ?
C24 H24 0.9500 . ?
C26 C27 1.426(6) . ?
C27 C28 1.356(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.352(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.522(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C41 C35 1.473(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
N9 Fe1 N7 84.21(14) . . ?
N9 Fe1 N5 154.03(14) . . ?
N7 Fe1 N5 101.03(14) . . ?
N9 Fe1 N3 102.07(14) . . ?
N7 Fe1 N3 92.74(14) . . ?
N5 Fe1 N3 103.05(14) . . ?
N9 Fe1 N6 93.87(13) . . ?
N7 Fe1 N6 95.53(14) . . ?
N5 Fe1 N6 60.46(13) . . ?
N3 Fe1 N6 162.71(12) . . ?
N9 Fe1 N2 93.73(14) . . ?
N7 Fe1 N2 152.05(14) . . ?
N5 Fe1 N2 92.97(13) . . ?
N3 Fe1 N2 60.34(13) . . ?
N6 Fe1 N2 112.41(13) . . ?
N9 Fe1 Na1 132.90(10) . . ?
N7 Fe1 Na1 142.84(11) . . ?
N5 Fe1 Na1 45.72(10) . . ?
N3 Fe1 Na1 82.29(9) . . ?
N6 Fe1 Na1 81.95(9) . . ?
N2 Fe1 Na1 47.47(9) . . ?
O1 Na1 N8 94.72(13) . 4_565 ?
O1 Na1 N1 87.01(14) . . ?
N8 Na1 N1 103.22(13) 4_565 . ?
O1 Na1 N5 149.71(14) . . ?
N8 Na1 N5 104.14(13) 4_565 . ?
N1 Na1 N5 110.86(13) . . ?
O1 Na1 N2 94.62(13) . . ?
N8 Na1 N2 153.95(15) 4_565 . ?
N1 Na1 N2 53.13(12) . . ?
N5 Na1 N2 78.73(12) . . ?
O1 Na1 N4 98.97(14) . . ?
N8 Na1 N4 108.15(14) 4_565 . ?
N1 Na1 N4 147.38(13) . . ?
N5 Na1 N4 52.85(12) . . ?
N2 Na1 N4 94.31(12) . . ?
O1 Na1 C15 126.52(14) . . ?
N8 Na1 C15 97.23(13) 4_565 . ?
N1 Na1 C15 139.00(13) . . ?
N5 Na1 C15 28.67(11) . . ?
N2 Na1 C15 96.61(12) . . ?
N4 Na1 C15 28.20(12) . . ?
O1 Na1 C5 81.88(14) . . ?
N8 Na1 C5 130.53(14) 4_565 . ?
N1 Na1 C5 27.62(11) . . ?
N5 Na1 C5 102.47(13) . . ?
N2 Na1 C5 28.31(11) . . ?
N4 Na1 C5 121.18(13) . . ?
C15 Na1 C5 124.33(13) . . ?
O1 Na1 Fe1 130.53(10) . . ?
N8 Na1 Fe1 134.69(11) 4_565 . ?
N1 Na1 Fe1 80.25(9) . . ?
N5 Na1 Fe1 37.97(8) . . ?
N2 Na1 Fe1 40.93(8) . . ?
N4 Na1 Fe1 71.49(9) . . ?
C15 Na1 Fe1 60.41(9) . . ?
C5 Na1 Fe1 65.20(9) . . ?
C31 O1 C34 109.7(4) . . ?
C31 O1 Na1 120.8(3) . . ?
C34 O1 Na1 113.6(3) . . ?
C5 N1 C1 118.1(5) . . ?
C5 N1 Na1 92.1(3) . . ?
C1 N1 Na1 137.6(3) . . ?
C6 N2 C5 123.3(4) . . ?
C6 N2 Fe1 92.1(3) . . ?
C5 N2 Fe1 142.3(3) . . ?
C6 N2 Na1 108.4(3) . . ?
C5 N2 Na1 88.9(3) . . ?
Fe1 N2 Na1 91.61(13) . . ?
C10 N3 C6 120.2(4) . . ?
C10 N3 Fe1 142.8(3) . . ?
C6 N3 Fe1 96.6(3) . . ?
C11 N4 C15 117.1(5) . . ?
C11 N4 Na1 139.9(3) . . ?
C15 N4 Na1 86.9(3) . . ?
C16 N5 C15 124.2(4) . . ?
C16 N5 Fe1 96.6(3) . . ?
C15 N5 Fe1 131.7(3) . . ?
C16 N5 Na1 113.5(3) . . ?
C15 N5 Na1 90.2(3) . . ?
Fe1 N5 Na1 96.31(14) . . ?
C20 N6 C16 119.2(4) . . ?
C20 N6 Fe1 147.9(3) . . ?
C16 N6 Fe1 92.6(3) . . ?
C21 N7 C25 118.4(4) . . ?
C21 N7 Fe1 115.4(3) . . ?
C25 N7 Fe1 123.8(3) . . ?
C25 N8 C26 125.1(4) . . ?
C25 N8 Na1 118.0(3) . 4_566 ?
C26 N8 Na1 114.8(3) . 4_566 ?
C30 N9 C26 117.6(4) . . ?
C30 N9 Fe1 115.4(3) . . ?
C26 N9 Fe1 126.7(3) . . ?
N1 C1 C2 124.2(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 N2 113.9(4) . . ?
N1 C5 C4 121.0(5) . . ?
N2 C5 C4 125.0(4) . . ?
N1 C5 Na1 60.3(3) . . ?
N2 C5 Na1 62.7(2) . . ?
C4 C5 Na1 154.4(4) . . ?
N2 C6 N3 110.9(4) . . ?
N2 C6 C7 129.5(4) . . ?
N3 C6 C7 119.3(4) . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 117.0(5) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
N3 C10 C9 123.6(5) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C12 125.4(5) . . ?
N4 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 116.5(5) . . ?
C11 C12 H12 121.8 . . ?
C13 C12 H12 121.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N4 C15 N5 112.8(4) . . ?
N4 C15 C14 120.4(4) . . ?
N5 C15 C14 126.6(4) . . ?
N4 C15 Na1 64.9(3) . . ?
N5 C15 Na1 61.1(2) . . ?
C14 C15 Na1 148.2(3) . . ?
N6 C16 N5 109.5(4) . . ?
N6 C16 C17 120.6(5) . . ?
N5 C16 C17 129.7(4) . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 117.2(5) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
N6 C20 C19 123.5(5) . . ?
N6 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N7 C21 C22 124.7(4) . . ?
N7 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C21 C22 C23 117.3(5) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
N8 C25 N7 125.3(4) . . ?
N8 C25 C24 116.6(4) . . ?
N7 C25 C24 118.0(4) . . ?
N8 C26 N9 125.0(4) . . ?
N8 C26 C27 116.4(4) . . ?
N9 C26 C27 118.5(4) . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 117.0(4) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 N9 125.9(4) . . ?
C29 C30 H30 117.0 . . ?
N9 C30 H30 117.0 . . ?
O1 C31 C32 106.0(4) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 102.1(4) . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C32 C33 C34 102.8(4) . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O1 C34 C33 105.9(4) . . ?
O1 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C35 C41 H41A 109.2 . . ?
C35 C41 H41B 108.4 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 110.8 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C41 119.4(8) . . ?
C40 C35 C41 120.4(8) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(7) . . . . ?
Na1 N1 C1 C2 129.9(5) . . . . ?
N1 C1 C2 C3 1.9(8) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C1 N1 C5 N2 -177.0(4) . . . . ?
Na1 N1 C5 N2 33.9(4) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
Na1 N1 C5 C4 -150.3(4) . . . . ?
C1 N1 C5 Na1 149.1(4) . . . . ?
C6 N2 C5 N1 -144.5(4) . . . . ?
Fe1 N2 C5 N1 58.2(6) . . . . ?
Na1 N2 C5 N1 -33.0(4) . . . . ?
C6 N2 C5 C4 39.8(7) . . . . ?
Fe1 N2 C5 C4 -117.4(5) . . . . ?
Na1 N2 C5 C4 151.3(5) . . . . ?
C6 N2 C5 Na1 -111.5(4) . . . . ?
Fe1 N2 C5 Na1 91.3(4) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C4 C5 N2 176.7(5) . . . . ?
C3 C4 C5 Na1 -83.7(10) . . . . ?
C5 N2 C6 N3 -166.7(4) . . . . ?
Fe1 N2 C6 N3 -0.4(4) . . . . ?
Na1 N2 C6 N3 92.0(3) . . . . ?
C5 N2 C6 C7 18.8(7) . . . . ?
Fe1 N2 C6 C7 -174.9(5) . . . . ?
Na1 N2 C6 C7 -82.5(5) . . . . ?
C10 N3 C6 N2 -173.6(4) . . . . ?
Fe1 N3 C6 N2 0.5(4) . . . . ?
C10 N3 C6 C7 1.5(6) . . . . ?
Fe1 N3 C6 C7 175.6(4) . . . . ?
N2 C6 C7 C8 172.3(5) . . . . ?
N3 C6 C7 C8 -1.8(7) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C6 N3 C10 C9 -0.3(7) . . . . ?
Fe1 N3 C10 C9 -170.6(4) . . . . ?
C8 C9 C10 N3 -0.6(8) . . . . ?
C15 N4 C11 C12 -2.5(6) . . . . ?
Na1 N4 C11 C12 118.4(5) . . . . ?
N4 C11 C12 C13 1.4(7) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N4 C15 N5 -174.4(3) . . . . ?
Na1 N4 C15 N5 39.2(3) . . . . ?
C11 N4 C15 C14 1.9(6) . . . . ?
Na1 N4 C15 C14 -144.5(4) . . . . ?
C11 N4 C15 Na1 146.4(4) . . . . ?
C16 N5 C15 N4 -159.8(4) . . . . ?
Fe1 N5 C15 N4 57.8(5) . . . . ?
Na1 N5 C15 N4 -40.8(3) . . . . ?
C16 N5 C15 C14 24.1(6) . . . . ?
Fe1 N5 C15 C14 -118.3(5) . . . . ?
Na1 N5 C15 C14 143.1(4) . . . . ?
C16 N5 C15 Na1 -119.0(4) . . . . ?
Fe1 N5 C15 Na1 98.6(4) . . . . ?
C13 C14 C15 N4 -0.5(6) . . . . ?
C13 C14 C15 N5 175.3(4) . . . . ?
C13 C14 C15 Na1 -91.4(7) . . . . ?
C20 N6 C16 N5 -176.2(4) . . . . ?
Fe1 N6 C16 N5 8.1(3) . . . . ?
C20 N6 C16 C17 -0.5(7) . . . . ?
Fe1 N6 C16 C17 -176.1(4) . . . . ?
C15 N5 C16 N6 -161.3(4) . . . . ?
Fe1 N5 C16 N6 -8.5(4) . . . . ?
Na1 N5 C16 N6 91.3(3) . . . . ?
C15 N5 C16 C17 23.5(7) . . . . ?
Fe1 N5 C16 C17 176.2(5) . . . . ?
Na1 N5 C16 C17 -83.9(5) . . . . ?
N6 C16 C17 C18 0.1(7) . . . . ?
N5 C16 C17 C18 174.9(5) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C16 N6 C20 C19 0.5(7) . . . . ?
Fe1 N6 C20 C19 172.4(4) . . . . ?
C18 C19 C20 N6 -0.1(8) . . . . ?
C25 N7 C21 C22 3.2(8) . . . . ?
Fe1 N7 C21 C22 -160.0(5) . . . . ?
N7 C21 C22 C23 -0.9(9) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
C22 C23 C24 C25 -1.9(9) . . . . ?
C26 N8 C25 N7 -5.0(7) . . . . ?
Na1 N8 C25 N7 157.7(3) 4_566 . . . ?
C26 N8 C25 C24 170.8(4) . . . . ?
Na1 N8 C25 C24 -26.5(5) 4_566 . . . ?
C21 N7 C25 N8 171.2(5) . . . . ?
Fe1 N7 C25 N8 -27.2(6) . . . . ?
C21 N7 C25 C24 -4.6(7) . . . . ?
Fe1 N7 C25 C24 157.1(3) . . . . ?
C23 C24 C25 N8 -172.1(5) . . . . ?
C23 C24 C25 N7 4.1(8) . . . . ?
C25 N8 C26 N9 22.7(7) . . . . ?
Na1 N8 C26 N9 -140.5(4) 4_566 . . . ?
C25 N8 C26 C27 -156.4(4) . . . . ?
Na1 N8 C26 C27 40.4(5) 4_566 . . . ?
C30 N9 C26 N8 -178.6(4) . . . . ?
Fe1 N9 C26 N8 -5.1(7) . . . . ?
C30 N9 C26 C27 0.5(7) . . . . ?
Fe1 N9 C26 C27 174.1(3) . . . . ?
N8 C26 C27 C28 179.0(5) . . . . ?
N9 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C28 C29 C30 N9 0.2(9) . . . . ?
C26 N9 C30 C29 -0.5(8) . . . . ?
Fe1 N9 C30 C29 -174.8(4) . . . . ?
C34 O1 C31 C32 11.4(6) . . . . ?
Na1 O1 C31 C32 -123.7(4) . . . . ?
O1 C31 C32 C33 -30.0(6) . . . . ?
C31 C32 C33 C34 36.3(6) . . . . ?
C31 O1 C34 C33 12.0(6) . . . . ?
Na1 O1 C34 C33 150.6(4) . . . . ?
C32 C33 C34 O1 -30.6(6) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C41 C35 C36 C37 -176.1(8) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C41 C35 C40 C39 176.1(8) . . . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-3


#===END


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
