# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ic19224
_database_code_depnum_ccdc_archive 'CCDC 1881645'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 B Fe N2 Na O10'
_chemical_formula_weight         562.22

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.3348(7)
_cell_length_b                   17.2988(12)
_cell_length_c                   18.2151(13)
_cell_angle_alpha                91.687(2)
_cell_angle_beta                 99.237(2)
_cell_angle_gamma                91.912(3)
_cell_volume                     2899.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26468
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13293
_reflns_number_gt                11873
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0051P)²+16.8908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13293
_refine_ls_number_parameters     711
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.199
_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 0.35670(9) 0.20197(5) 1.78983(4) 0.0383(2) Uani 1 1 d D . . . .
N1 N 0.4205(5) 0.1142(3) 1.8003(3) 0.0403(11) Uani 1 1 d . . . . .
O1 O 0.4540(5) 0.0493(3) 1.8039(3) 0.0576(12) Uani 1 1 d . . . . .
N2 N 0.2061(9) 0.2121(4) 1.7329(5) 0.070(2) Uani 0.885(11) 1 d . . P A 1
O2 O 0.0963(10) 0.2071(5) 1.6934(6) 0.127(4) Uani 0.885(11) 1 d . . P A 1
B1 B 0.4677(12) 0.3034(6) 1.8512(6) 0.059(3) Uani 0.885(11) 1 d D . P A 1
H1A H 0.489(9) 0.283(5) 1.792(5) 0.089 Uiso 1 1 d . U . B 1
H1B H 0.387(10) 0.260(5) 1.871(5) 0.089 Uiso 1 1 d . U . C 1
H1C H 0.418(9) 0.356(5) 1.846(5) 0.089 Uiso 1 1 d . U . D 1
H1D H 0.520(15) 0.300(9) 1.894(9) 0.089 Uiso 1 1 d . U . E 1
N2' N 0.434(9) 0.271(4) 1.846(4) 0.070(2) Uani 0.115(11) 1 d . . P A 2
O2' O 0.557(10) 0.297(7) 1.887(8) 0.127(4) Uani 0.115(11) 1 d . . P A 2
B1' B 0.147(4) 0.245(5) 1.736(4) 0.059(3) Uani 0.115(11) 1 d D . P A 2
Fe2 Fe 0.06753(9) -0.26290(5) 1.68902(5) 0.0399(2) Uani 1 1 d D . . . .
N3 N 0.2293(6) -0.2518(4) 1.7381(3) 0.0589(15) Uani 1 1 d . . . . .
O3 O 0.3500(6) -0.2422(4) 1.7697(4) 0.0913(19) Uani 1 1 d . U . . .
N4 N 0.0467(10) -0.2700(6) 1.5964(6) 0.057(2) Uani 0.709(12) 1 d . . P F 1
O4 O 0.0488(10) -0.2723(6) 1.5337(5) 0.089(3) Uani 0.709(12) 1 d . . P F 1
B2 B -0.1244(14) -0.2655(10) 1.7449(8) 0.068(6) Uani 0.709(12) 1 d D . P F 1
H2A H -0.050(10) -0.311(6) 1.725(5) 0.102 Uiso 1 1 d . U . G 1
H2B H -0.071(12) -0.229(6) 1.731(6) 0.102 Uiso 1 1 d . U . H 1
H2C H -0.226(11) -0.274(6) 1.729(6) 0.102 Uiso 1 1 d . U . I 1
H2D H -0.129(11) -0.249(6) 1.798(6) 0.102 Uiso 1 1 d . U . J 1
N4' N -0.081(4) -0.260(2) 1.7263(19) 0.057(2) Uani 0.291(12) 1 d . . P F 2
O4' O -0.177(3) -0.250(2) 1.7594(16) 0.089(3) Uani 0.291(12) 1 d . . P F 2
B2' B 0.087(6) -0.266(3) 1.5705(9) 0.068(6) Uani 0.291(12) 1 d D . P F 2
Na1 Na -0.5000 -0.5000 1.5000 0.0493(8) Uani 1 2 d S . P K .
O5 O -0.3582(4) -0.4545(2) 1.3855(2) 0.0399(9) Uani 1 1 d . . . . .
O6 O -0.4880(4) -0.6011(2) 1.3851(2) 0.0448(10) Uani 1 1 d . . . . .
O7 O -0.5746(4) -0.6560(2) 1.5129(2) 0.0450(10) Uani 1 1 d . . . . .
O8 O -0.2723(4) -0.5229(3) 1.5679(3) 0.0631(13) Uani 1 1 d D . . . .
C1 C -0.3605(7) -0.3746(3) 1.3696(4) 0.0492(15) Uani 1 1 d . . . . .
H1F H -0.4587 -0.3616 1.3450 0.059 Uiso 1 1 calc R U . . .
H1E H -0.2909 -0.3626 1.3354 0.059 Uiso 1 1 calc R U . . .
C2 C -0.3911(9) -0.5012(4) 1.3204(4) 0.0560(17) Uani 1 1 d . . . . .
H2E H -0.3208 -0.4891 1.2866 0.067 Uiso 1 1 calc R U . . .
H2F H -0.4895 -0.4904 1.2944 0.067 Uiso 1 1 calc R U . . .
C3 C -0.3845(8) -0.5838(4) 1.3388(4) 0.0559(17) Uani 1 1 d . . . . .
H3A H -0.4052 -0.6166 1.2925 0.067 Uiso 1 1 calc R U . . .
H3B H -0.2861 -0.5948 1.3646 0.067 Uiso 1 1 calc R U . . .
C4 C -0.4912(8) -0.6820(4) 1.3996(4) 0.0586(18) Uani 1 1 d . . . . .
H4A H -0.3967 -0.6963 1.4278 0.070 Uiso 1 1 calc R U . . .
H4B H -0.5094 -0.7127 1.3521 0.070 Uiso 1 1 calc R U . . .
C5 C -0.6087(9) -0.6985(4) 1.4436(4) 0.067(2) Uani 1 1 d . . . . .
H5A H -0.7030 -0.6827 1.4162 0.081 Uiso 1 1 calc R U . . .
H5B H -0.6162 -0.7546 1.4522 0.081 Uiso 1 1 calc R U . . .
C6 C -0.6796(8) -0.6716(4) 1.5602(4) 0.0521(16) Uani 1 1 d . . . . .
H6A H -0.6825 -0.7274 1.5707 0.062 Uiso 1 1 calc R U . . .
H6B H -0.7771 -0.6579 1.5351 0.062 Uiso 1 1 calc R U . . .
C7 C -0.2047(14) -0.5912(7) 1.5585(8) 0.078(3) Uani 0.574(7) 1 d D U P K 1
H7A H -0.1769 -0.5946 1.5083 0.094 Uiso 0.574(7) 1 calc R U P K 1
H7B H -0.2710 -0.6358 1.5637 0.094 Uiso 0.574(7) 1 calc R U P K 1
C8 C -0.0722(15) -0.5920(7) 1.6170(8) 0.075(3) Uani 0.574(7) 1 d D U P K 1
H8A H 0.0111 -0.6117 1.5956 0.090 Uiso 0.574(7) 1 calc R U P K 1
H8B H -0.0901 -0.6254 1.6580 0.090 Uiso 0.574(7) 1 calc R U P K 1
C9 C -0.0415(13) -0.5094(6) 1.6451(7) 0.057(3) Uani 0.574(7) 1 d D U P K 1
H9A H -0.0300 -0.5056 1.7001 0.069 Uiso 0.574(7) 1 calc R U P K 1
H9B H 0.0478 -0.4878 1.6292 0.069 Uiso 0.574(7) 1 calc R U P K 1
C10 C -0.1722(10) -0.4677(6) 1.6105(6) 0.053(2) Uani 0.574(7) 1 d D U P K 1
H10A H -0.2183 -0.4424 1.6497 0.064 Uiso 0.574(7) 1 calc R U P K 1
H10B H -0.1432 -0.4273 1.5778 0.064 Uiso 0.574(7) 1 calc R U P K 1
C7' C -0.1532(14) -0.5395(13) 1.5300(9) 0.078(3) Uani 0.426(7) 1 d D . P K 2
H7'A H -0.1331 -0.4957 1.4989 0.094 Uiso 0.426(7) 1 calc R U P K 2
H7'B H -0.1770 -0.5864 1.4971 0.094 Uiso 0.426(7) 1 calc R U P K 2
C8' C -0.0229(19) -0.5524(13) 1.5876(8) 0.075(3) Uani 0.426(7) 1 d D . P K 2
H8'A H 0.0029 -0.6074 1.5876 0.090 Uiso 0.426(7) 1 calc R U P K 2
H8'B H 0.0618 -0.5201 1.5789 0.090 Uiso 0.426(7) 1 calc R U P K 2
C9' C -0.0707(15) -0.5286(12) 1.6590(9) 0.057(3) Uani 0.426(7) 1 d D . P K 2
H9'A H -0.0360 -0.4750 1.6744 0.069 Uiso 0.426(7) 1 calc R U P K 2
H9'B H -0.0333 -0.5637 1.6990 0.069 Uiso 0.426(7) 1 calc R U P K 2
C10' C -0.2341(14) -0.5344(9) 1.6424(6) 0.053(2) Uani 0.426(7) 1 d D . P K 2
H10C H -0.2702 -0.5861 1.6548 0.064 Uiso 0.426(7) 1 calc R U P K 2
H10D H -0.2760 -0.4946 1.6719 0.064 Uiso 0.426(7) 1 calc R U P K 2
Na2 Na 1.0000 0.5000 1.0000 0.0520(9) Uani 1 2 d S . P L .
O9 O 0.7883(4) 0.5743(3) 0.9140(3) 0.0510(11) Uani 1 1 d . . . . .
O10 O 0.8918(5) 0.4390(2) 0.8560(3) 0.0534(11) Uani 1 1 d . . . . .
O11 O 1.0596(4) 0.3504(2) 0.9570(2) 0.0460(10) Uani 1 1 d . . . . .
O12 O 0.8269(5) 0.4463(3) 1.0603(3) 0.0628(14) Uani 1 1 d D . . . .
C11 C 0.7936(9) 0.6559(4) 0.9258(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.7046 0.6779 0.8986 0.077 Uiso 1 1 calc R U . . .
H11B H 0.8785 0.6790 0.9070 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7679(8) 0.5544(4) 0.8363(4) 0.0605(19) Uani 1 1 d . . . . .
H12A H 0.8513 0.5746 0.8143 0.073 Uiso 1 1 calc R U . . .
H12B H 0.6785 0.5774 0.8106 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7554(8) 0.4683(4) 0.8272(5) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.6799 0.4475 0.8546 0.089 Uiso 1 1 calc R U . . .
H13B H 0.7280 0.4527 0.7740 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8918(8) 0.3575(4) 0.8461(4) 0.0591(18) Uani 1 1 d . . . . .
H14A H 0.8712 0.3429 0.7924 0.071 Uiso 1 1 calc R U . . .
H14B H 0.8152 0.3331 0.8705 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0372(7) 0.3297(4) 0.8794(4) 0.0529(16) Uani 1 1 d . . . . .
H15A H 1.0399 0.2729 0.8721 0.063 Uiso 1 1 calc R U . . .
H15B H 1.1144 0.3542 0.8555 0.063 Uiso 1 1 calc R U . . .
C16 C 1.1949(8) 0.3259(6) 0.9931(4) 0.078(3) Uani 1 1 d . . . . .
H16A H 1.2748 0.3530 0.9733 0.093 Uiso 1 1 calc R U . . .
H16B H 1.2022 0.2696 0.9843 0.093 Uiso 1 1 calc R U . . .
C17 C 0.7998(15) 0.3697(6) 1.0753(10) 0.070(3) Uani 0.497(7) 1 d D U P L 1
H17A H 0.8583 0.3563 1.1232 0.083 Uiso 0.497(7) 1 calc R U P L 1
H17B H 0.8249 0.3351 1.0355 0.083 Uiso 0.497(7) 1 calc R U P L 1
C18 C 0.6410(15) 0.3611(8) 1.0793(10) 0.068(3) Uani 0.497(7) 1 d D U P L 1
H18A H 0.6242 0.3269 1.1199 0.082 Uiso 0.497(7) 1 calc R U P L 1
H18B H 0.5864 0.3392 1.0317 0.082 Uiso 0.497(7) 1 calc R U P L 1
C19 C 0.5949(16) 0.4419(8) 1.0942(11) 0.068(3) Uani 0.497(7) 1 d D U P L 1
H19A H 0.5185 0.4578 1.0538 0.082 Uiso 0.497(7) 1 calc R U P L 1
H19B H 0.5581 0.4459 1.1421 0.082 Uiso 0.497(7) 1 calc R U P L 1
C20 C 0.7310(15) 0.4901(9) 1.0967(11) 0.090(4) Uani 0.497(7) 1 d D U P L 1
H20A H 0.7099 0.5391 1.0711 0.108 Uiso 0.497(7) 1 calc R U P L 1
H20B H 0.7755 0.5027 1.1489 0.108 Uiso 0.497(7) 1 calc R U P L 1
C17' C 0.7154(13) 0.4039(9) 1.0151(7) 0.070(3) Uani 0.503(7) 1 d D . P L 2
H17C H 0.7520 0.3544 0.9983 0.083 Uiso 0.503(7) 1 calc R U P L 2
H17D H 0.6791 0.4334 0.9706 0.083 Uiso 0.503(7) 1 calc R U P L 2
C18' C 0.5953(16) 0.3883(10) 1.0584(8) 0.068(3) Uani 0.503(7) 1 d D . P L 2
H18C H 0.5827 0.3323 1.0663 0.082 Uiso 0.503(7) 1 calc R U P L 2
H18D H 0.5024 0.4078 1.0329 0.082 Uiso 0.503(7) 1 calc R U P L 2
C19' C 0.6465(15) 0.4324(10) 1.1309(8) 0.068(3) Uani 0.503(7) 1 d D . P L 2
H19C H 0.6031 0.4838 1.1310 0.082 Uiso 0.503(7) 1 calc R U P L 2
H19D H 0.6211 0.4034 1.1734 0.082 Uiso 0.503(7) 1 calc R U P L 2
C20' C 0.8080(16) 0.4402(12) 1.1348(6) 0.090(4) Uani 0.503(7) 1 d D . P L 2
H20C H 0.8482 0.4870 1.1647 0.108 Uiso 0.503(7) 1 calc R U P L 2
H20D H 0.8560 0.3942 1.1570 0.108 Uiso 0.503(7) 1 calc R U P L 2
Na3 Na 0.5000 0.0000 1.5000 0.0501(8) Uani 1 2 d S . P . .
O13 O 0.4139(5) -0.0350(3) 1.6302(2) 0.0537(11) Uani 1 1 d . . . . .
O14 O 0.6707(5) -0.0910(3) 1.5965(3) 0.0562(12) Uani 1 1 d . . . . .
O15 O 0.7843(5) -0.0299(3) 1.4756(3) 0.0550(12) Uani 1 1 d . . . . .
O16 O 0.6052(6) 0.1099(3) 1.5651(3) 0.0676(14) Uani 1 1 d . . . . .
C21 C 0.2651(9) -0.0327(5) 1.6378(4) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.2556 -0.0302 1.6912 0.088 Uiso 1 1 calc R U . . .
H21B H 0.2120 -0.0800 1.6146 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4829(11) -0.0959(4) 1.6696(4) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.4459 -0.1463 1.6455 0.088 Uiso 1 1 calc R U . . .
H22B H 0.4627 -0.0946 1.7213 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6390(11) -0.0864(5) 1.6695(4) 0.075(2) Uani 1 1 d . . . . .
H23A H 0.6746 -0.0356 1.6931 0.090 Uiso 1 1 calc R U . . .
H23B H 0.6900 -0.1273 1.6992 0.090 Uiso 1 1 calc R U . . .
C24 C 0.8209(9) -0.0818(4) 1.5943(5) 0.075(3) Uani 1 1 d . . . . .
H24A H 0.8747 -0.1204 1.6257 0.091 Uiso 1 1 calc R U . . .
H24B H 0.8566 -0.0295 1.6140 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8465(8) -0.0922(4) 1.5161(6) 0.075(2) Uani 1 1 d . . . . .
H25A H 0.9520 -0.0927 1.5146 0.090 Uiso 1 1 calc R U . . .
H25B H 0.8012 -0.1419 1.4942 0.090 Uiso 1 1 calc R U . . .
C26 C 0.7962(8) -0.0363(5) 1.3990(5) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.7425 -0.0836 1.3761 0.087 Uiso 1 1 calc R U . . .
H26B H 0.8994 -0.0399 1.3932 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5759(12) 0.1431(5) 1.6321(5) 0.094(3) Uani 1 1 d . . . . .
H27A H 0.5830 0.1038 1.6707 0.113 Uiso 1 1 calc R U . . .
H27B H 0.4760 0.1623 1.6247 0.113 Uiso 1 1 calc R U . . .
C28 C 0.6825(8) 0.2085(4) 1.6567(4) 0.0611(18) Uani 1 1 d D . . . .
H28A H 0.7601 0.1923 1.6962 0.073 Uiso 0.557(11) 1 calc R U P M 1
H28B H 0.6338 0.2529 1.6761 0.073 Uiso 0.557(11) 1 calc R U P M 1
H28C H 0.7199 0.2084 1.7107 0.073 Uiso 0.443(11) 1 calc R U P M 2
H28D H 0.6420 0.2594 1.6436 0.073 Uiso 0.443(11) 1 calc R U P M 2
C29 C 0.7441(13) 0.2299(6) 1.5890(5) 0.050(2) Uani 0.557(11) 1 d D . P M 1
H29A H 0.8493 0.2433 1.6013 0.060 Uiso 0.557(11) 1 calc R U P M 1
H29B H 0.6937 0.2740 1.5644 0.060 Uiso 0.557(11) 1 calc R U P M 1
C29' C 0.7949(12) 0.1866(8) 1.6108(6) 0.050(2) Uani 0.443(11) 1 d D . P M 2
H29C H 0.8563 0.2324 1.6030 0.060 Uiso 0.443(11) 1 calc R U P M 2
H29D H 0.8579 0.1471 1.6359 0.060 Uiso 0.443(11) 1 calc R U P M 2
C30 C 0.7155(10) 0.1554(4) 1.5397(4) 0.076(2) Uani 1 1 d D . . . .
H30A H 0.6841 0.1685 1.4872 0.091 Uiso 0.557(11) 1 calc R U P M 1
H30B H 0.8055 0.1262 1.5428 0.091 Uiso 0.557(11) 1 calc R U P M 1
H30C H 0.6744 0.1970 1.5076 0.091 Uiso 0.443(11) 1 calc R U P M 2
H30D H 0.7775 0.1235 1.5127 0.091 Uiso 0.443(11) 1 calc R U P M 2
Na4 Na 1.0000 0.0000 2.0000 0.0382(7) Uani 1 2 d S . P . .
O17 O 1.0372(4) -0.0319(2) 1.8551(2) 0.0383(8) Uani 1 1 d . . . . .
O18 O 1.1717(4) -0.1176(2) 1.9706(2) 0.0361(8) Uani 1 1 d . . . . .
O19 O 1.0846(4) -0.1050(2) 2.1107(2) 0.0356(8) Uani 1 1 d . . . . .
O20 O 0.7926(4) -0.0799(3) 1.9677(2) 0.0525(11) Uani 1 1 d . U . . .
C31 C 1.0318(6) 0.0306(4) 1.8063(3) 0.0421(13) Uani 1 1 d . . . . .
H31A H 1.0253 0.0107 1.7543 0.051 Uiso 1 1 calc R U . . .
H31B H 1.1210 0.0641 1.8189 0.051 Uiso 1 1 calc R U . . .
C32 C 1.1486(7) -0.0821(4) 1.8444(3) 0.0443(14) Uani 1 1 d . . . . .
H32A H 1.2441 -0.0538 1.8551 0.053 Uiso 1 1 calc R U . . .
H32B H 1.1338 -0.1021 1.7921 0.053 Uiso 1 1 calc R U . . .
C33 C 1.1451(7) -0.1478(3) 1.8960(3) 0.0451(14) Uani 1 1 d . . . . .
H33A H 1.0490 -0.1755 1.8858 0.054 Uiso 1 1 calc R U . . .
H33B H 1.2201 -0.1849 1.8882 0.054 Uiso 1 1 calc R U . . .
C34 C 1.1841(6) -0.1778(3) 2.0219(3) 0.0409(13) Uani 1 1 d . . . . .
H34A H 1.2656 -0.2106 2.0141 0.049 Uiso 1 1 calc R U . . .
H34B H 1.0937 -0.2106 2.0142 0.049 Uiso 1 1 calc R U . . .
C35 C 1.2103(6) -0.1434(3) 2.0988(3) 0.0417(13) Uani 1 1 d . . . . .
H35A H 1.2312 -0.1845 2.1352 0.050 Uiso 1 1 calc R U . . .
H35B H 1.2948 -0.1063 2.1051 0.050 Uiso 1 1 calc R U . . .
C36 C 1.0991(7) -0.0762(4) 2.1856(3) 0.0484(15) Uani 1 1 d . . . . .
H36A H 1.1883 -0.0427 2.1982 0.058 Uiso 1 1 calc R U . . .
H36B H 1.1064 -0.1197 2.2200 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7236(9) -0.1074(5) 1.8984(4) 0.0698(18) Uani 1 1 d . U . . .
H37A H 0.7746 -0.1526 1.8824 0.084 Uiso 1 1 calc R U . . .
H37B H 0.7277 -0.0667 1.8616 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5772(9) -0.1291(7) 1.9004(5) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.5528 -0.1807 1.8758 0.111 Uiso 1 1 calc R U . . .
H38B H 0.5118 -0.0912 1.8744 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5608(7) -0.1311(5) 1.9795(4) 0.0577(18) Uani 1 1 d . . . . .
H39A H 0.5559 -0.1850 1.9959 0.069 Uiso 1 1 calc R U . . .
H39B H 0.4722 -0.1049 1.9884 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6944(8) -0.0885(5) 2.0190(4) 0.063(2) Uani 1 1 d . . . . .
H40A H 0.6695 -0.0370 2.0374 0.075 Uiso 1 1 calc R U . . .
H40B H 0.7391 -0.1178 2.0620 0.075 Uiso 1 1 calc R U . . .


_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 N2' 1.62(8) . ?
Fe1 N2 1.626(8) . ?
Fe1 N1 1.655(5) . ?
Fe1 H1B 1.74(9) . ?
Fe1 H1A 1.84(8) . ?
Fe1 B1 2.189(8) . ?
Fe1 B1' 2.201(10) . ?
N1 O1 1.177(6) . ?
N2 O2 1.153(10) . ?
B1 H1D 0.85(16) . ?
B1 H1C 1.04(9) . ?
B1 H1B 1.16(10) . ?
B1 H1A 1.17(9) . ?
N2' O2' 1.33(13) . ?
Fe2 H2A 1.59(9) . ?
Fe2 N3 1.629(6) . ?
Fe2 N4' 1.64(3) . ?
Fe2 N4 1.667(10) . ?
Fe2 H2B 1.71(12) . ?
Fe2 B2' 2.193(10) . ?
Fe2 B2 2.199(10) . ?
N3 O3 1.185(7) . ?
N4 O4 1.146(12) . ?
B2 H2B 0.86(11) . ?
B2 H2C 0.95(10) . ?
B2 H2D 1.01(10) . ?
B2 H2A 1.16(10) . ?
N4' O4' 1.18(5) . ?
Na1 O8 2.334(4) 2_448 ?
Na1 O8 2.334(4) . ?
Na1 O6 2.706(4) . ?
Na1 O6 2.706(4) 2_448 ?
Na1 O5 2.763(4) 2_448 ?
Na1 O5 2.763(4) . ?
Na1 O7 2.791(4) . ?
Na1 O7 2.791(4) 2_448 ?
O5 C2 1.401(7) . ?
O5 C1 1.422(7) . ?
O6 C3 1.411(7) . ?
O6 C4 1.432(7) . ?
O7 C6 1.428(8) . ?
O7 C5 1.428(8) . ?
O8 C10' 1.367(9) . ?
O8 C7 1.377(9) . ?
O8 C10 1.432(8) . ?
O8 C7' 1.433(9) . ?
C1 C6 1.477(9) 2_448 ?
C2 C3 1.479(9) . ?
C4 C5 1.483(9) . ?
C6 C1 1.477(9) 2_448 ?
C7 C8 1.498(9) . ?
C8 C9 1.506(9) . ?
C9 C10 1.498(9) . ?
C7' C8' 1.501(10) . ?
C8' C9' 1.491(10) . ?
C9' C10' 1.506(9) . ?
Na2 O12 2.283(4) . ?
Na2 O12 2.283(4) 2_767 ?
Na2 O9 2.703(4) 2_767 ?
Na2 O9 2.703(4) . ?
Na2 O11 2.781(4) 2_767 ?
Na2 O11 2.781(4) . ?
Na2 O10 2.815(5) . ?
Na2 O10 2.815(5) 2_767 ?
O9 C11 1.420(8) . ?
O9 C12 1.427(8) . ?
O10 C13 1.413(8) . ?
O10 C14 1.417(8) . ?
O11 C16 1.412(8) . ?
O11 C15 1.427(8) . ?
O12 C17 1.384(9) . ?
O12 C17' 1.392(9) . ?
O12 C20' 1.404(9) . ?
O12 C20 1.421(9) . ?
C11 C16 1.486(10) 2_767 ?
C12 C13 1.493(9) . ?
C14 C15 1.496(9) . ?
C16 C11 1.486(10) 2_767 ?
C17 C18 1.498(9) . ?
C18 C19 1.506(9) . ?
C19 C20 1.490(10) . ?
C17' C18' 1.492(9) . ?
C18' C19' 1.506(9) . ?
C19' C20' 1.499(9) . ?
Na3 O16 2.313(5) 2_658 ?
Na3 O16 2.313(5) . ?
Na3 O13 2.701(4) . ?
Na3 O13 2.701(4) 2_658 ?
Na3 O14 2.746(4) 2_658 ?
Na3 O14 2.746(4) . ?
Na3 O15 2.822(4) 2_658 ?
Na3 O15 2.822(4) . ?
O13 C22 1.407(8) . ?
O13 C21 1.420(9) . ?
O14 C23 1.408(9) . ?
O14 C24 1.413(9) . ?
O15 C25 1.413(9) . ?
O15 C26 1.419(9) . ?
O16 C27 1.404(9) . ?
O16 C30 1.420(9) . ?
C21 C26 1.473(12) 2_658 ?
C22 C23 1.461(12) . ?
C24 C25 1.488(12) . ?
C26 C21 1.473(12) 2_658 ?
C27 C28 1.491(11) . ?
C28 C29 1.493(8) . ?
C28 C29' 1.494(9) . ?
C29 C30 1.538(8) . ?
C29' C30 1.463(9) . ?
Na4 O20 2.326(4) 2_759 ?
Na4 O20 2.326(4) . ?
Na4 O18 2.724(4) 2_759 ?
Na4 O18 2.724(4) . ?
Na4 O17 2.759(4) 2_759 ?
Na4 O17 2.759(4) . ?
Na4 O19 2.790(4) 2_759 ?
Na4 O19 2.790(4) . ?
O17 C32 1.410(7) . ?
O17 C31 1.417(7) . ?
O18 C34 1.415(7) . ?
O18 C33 1.422(7) . ?
O19 C35 1.411(6) . ?
O19 C36 1.424(6) . ?
O20 C37 1.386(8) . ?
O20 C40 1.417(7) . ?
C31 C36 1.500(8) 2_759 ?
C32 C33 1.500(8) . ?
C34 C35 1.485(8) . ?
C36 C31 1.500(8) 2_759 ?
C37 C38 1.412(10) . ?
C38 C39 1.473(10) . ?
C39 C40 1.495(9) . ?

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
N2' Fe1 N1 118(3) . . ?
N2 Fe1 N1 118.5(3) . . ?
N2 Fe1 H1B 118(3) . . ?
N1 Fe1 H1B 114(3) . . ?
N2 Fe1 H1A 114(3) . . ?
N1 Fe1 H1A 118(3) . . ?
H1B Fe1 H1A 64(4) . . ?
N2 Fe1 B1 119.7(4) . . ?
N1 Fe1 B1 121.9(4) . . ?
H1B Fe1 B1 32(3) . . ?
H1A Fe1 B1 32(3) . . ?
N2' Fe1 B1' 107(4) . . ?
N1 Fe1 B1' 133(2) . . ?
O1 N1 Fe1 173.8(5) . . ?
O2 N2 Fe1 169.4(8) . . ?
H1D B1 H1C 111(10) . . ?
H1D B1 H1B 86(10) . . ?
H1C B1 H1B 108(6) . . ?
H1D B1 H1A 130(10) . . ?
H1C B1 H1A 108(6) . . ?
H1B B1 H1A 110(6) . . ?
H1D B1 Fe1 122(10) . . ?
H1C B1 Fe1 119(5) . . ?
H1B B1 Fe1 52(5) . . ?
H1A B1 Fe1 57(4) . . ?
O2' N2' Fe1 145(7) . . ?
H2A Fe2 N3 117(3) . . ?
N3 Fe2 N4' 122.6(13) . . ?
H2A Fe2 N4 115(3) . . ?
N3 Fe2 N4 120.3(4) . . ?
H2A Fe2 H2B 51(5) . . ?
N3 Fe2 H2B 115(4) . . ?
N4 Fe2 H2B 119(4) . . ?
N3 Fe2 B2' 108.9(14) . . ?
N4' Fe2 B2' 128(2) . . ?
H2A Fe2 B2 30(4) . . ?
N3 Fe2 B2 119.9(5) . . ?
N4 Fe2 B2 119.8(6) . . ?
H2B Fe2 B2 21(4) . . ?
O3 N3 Fe2 175.7(7) . . ?
O4 N4 Fe2 172.1(9) . . ?
H2B B2 H2C 126(9) . . ?
H2B B2 H2D 102(9) . . ?
H2C B2 H2D 97(8) . . ?
H2B B2 H2A 90(9) . . ?
H2C B2 H2A 116(8) . . ?
H2D B2 H2A 127(7) . . ?
H2B B2 Fe2 46(7) . . ?
H2C B2 Fe2 135(6) . . ?
H2D B2 Fe2 127(6) . . ?
H2A B2 Fe2 44(5) . . ?
O4' N4' Fe2 171(4) . . ?
O8 Na1 O8 180.0 2_448 . ?
O8 Na1 O6 82.69(15) 2_448 . ?
O8 Na1 O6 97.31(15) . . ?
O8 Na1 O6 97.31(15) 2_448 2_448 ?
O8 Na1 O6 82.69(15) . 2_448 ?
O6 Na1 O6 180.0 . 2_448 ?
O8 Na1 O5 87.53(16) 2_448 2_448 ?
O8 Na1 O5 92.47(16) . 2_448 ?
O6 Na1 O5 119.10(12) . 2_448 ?
O6 Na1 O5 60.90(12) 2_448 2_448 ?
O8 Na1 O5 92.47(16) 2_448 . ?
O8 Na1 O5 87.53(16) . . ?
O6 Na1 O5 60.90(12) . . ?
O6 Na1 O5 119.10(12) 2_448 . ?
O5 Na1 O5 180.0 2_448 . ?
O8 Na1 O7 91.95(15) 2_448 . ?
O8 Na1 O7 88.05(15) . . ?
O6 Na1 O7 60.46(13) . . ?
O6 Na1 O7 119.54(13) 2_448 . ?
O5 Na1 O7 60.02(12) 2_448 . ?
O5 Na1 O7 119.98(12) . . ?
O8 Na1 O7 88.05(15) 2_448 2_448 ?
O8 Na1 O7 91.95(15) . 2_448 ?
O6 Na1 O7 119.54(13) . 2_448 ?
O6 Na1 O7 60.46(13) 2_448 2_448 ?
O5 Na1 O7 119.98(12) 2_448 2_448 ?
O5 Na1 O7 60.02(12) . 2_448 ?
O7 Na1 O7 180.00(4) . 2_448 ?
C2 O5 C1 111.5(5) . . ?
C2 O5 Na1 114.5(4) . . ?
C1 O5 Na1 116.5(3) . . ?
C3 O6 C4 110.5(5) . . ?
C3 O6 Na1 116.8(4) . . ?
C4 O6 Na1 117.8(4) . . ?
C6 O7 C5 111.5(5) . . ?
C6 O7 Na1 115.6(3) . . ?
C5 O7 Na1 114.2(4) . . ?
C7 O8 C10 110.0(7) . . ?
C10' O8 C7' 109.9(9) . . ?
C10' O8 Na1 129.3(6) . . ?
C7 O8 Na1 121.2(6) . . ?
C10 O8 Na1 127.5(5) . . ?
C7' O8 Na1 120.0(7) . . ?
O5 C1 C6 109.1(5) . 2_448 ?
O5 C2 C3 110.1(6) . . ?
O6 C3 C2 109.2(5) . . ?
O6 C4 C5 108.6(6) . . ?
O7 C5 C4 108.1(5) . . ?
O7 C6 C1 109.0(5) . 2_448 ?
O8 C7 C8 107.7(9) . . ?
C7 C8 C9 106.1(10) . . ?
C10 C9 C8 104.2(9) . . ?
O8 C10 C9 108.3(8) . . ?
O8 C7' C8' 107.9(12) . . ?
C9' C8' C7' 103.7(13) . . ?
C8' C9' C10' 104.7(13) . . ?
O8 C10' C9' 106.7(11) . . ?
O12 Na2 O12 180.0 . 2_767 ?
O12 Na2 O9 91.36(17) . 2_767 ?
O12 Na2 O9 88.64(17) 2_767 2_767 ?
O12 Na2 O9 88.64(17) . . ?
O12 Na2 O9 91.36(17) 2_767 . ?
O9 Na2 O9 180.0 2_767 . ?
O12 Na2 O11 92.55(15) . 2_767 ?
O12 Na2 O11 87.45(15) 2_767 2_767 ?
O9 Na2 O11 118.51(13) 2_767 2_767 ?
O9 Na2 O11 61.49(13) . 2_767 ?
O12 Na2 O11 87.45(15) . . ?
O12 Na2 O11 92.55(14) 2_767 . ?
O9 Na2 O11 61.49(13) 2_767 . ?
O9 Na2 O11 118.51(13) . . ?
O11 Na2 O11 180.0 2_767 . ?
O12 Na2 O10 98.02(16) . . ?
O12 Na2 O10 81.98(16) 2_767 . ?
O9 Na2 O10 118.99(14) 2_767 . ?
O9 Na2 O10 61.01(14) . . ?
O11 Na2 O10 121.05(13) 2_767 . ?
O11 Na2 O10 58.95(13) . . ?
O12 Na2 O10 81.98(16) . 2_767 ?
O12 Na2 O10 98.02(16) 2_767 2_767 ?
O9 Na2 O10 61.01(14) 2_767 2_767 ?
O9 Na2 O10 118.99(14) . 2_767 ?
O11 Na2 O10 58.95(13) 2_767 2_767 ?
O11 Na2 O10 121.05(13) . 2_767 ?
O10 Na2 O10 180.00(10) . 2_767 ?
C11 O9 C12 110.6(5) . . ?
C11 O9 Na2 114.8(4) . . ?
C12 O9 Na2 115.8(4) . . ?
C13 O10 C14 111.5(5) . . ?
C13 O10 Na2 112.2(5) . . ?
C14 O10 Na2 116.3(4) . . ?
C16 O11 C15 111.3(5) . . ?
C16 O11 Na2 113.1(4) . . ?
C15 O11 Na2 118.5(4) . . ?
C17' O12 C20' 109.0(9) . . ?
C17 O12 C20 106.0(10) . . ?
C17 O12 Na2 129.9(6) . . ?
C17' O12 Na2 115.3(6) . . ?
C20' O12 Na2 135.5(7) . . ?
C20 O12 Na2 123.8(7) . . ?
O9 C11 C16 108.9(7) . 2_767 ?
O9 C12 C13 108.1(6) . . ?
O10 C13 C12 107.8(6) . . ?
O10 C14 C15 109.1(5) . . ?
O11 C15 C14 107.5(5) . . ?
O11 C16 C11 108.5(5) . 2_767 ?
O12 C17 C18 106.7(10) . . ?
C17 C18 C19 105.0(11) . . ?
C20 C19 C18 103.5(12) . . ?
O12 C20 C19 107.2(11) . . ?
O12 C17' C18' 108.9(10) . . ?
C17' C18' C19' 102.9(11) . . ?
C20' C19' C18' 104.0(12) . . ?
O12 C20' C19' 103.9(10) . . ?
O16 Na3 O16 180.0 2_658 . ?
O16 Na3 O13 95.60(15) 2_658 . ?
O16 Na3 O13 84.40(15) . . ?
O16 Na3 O13 84.40(15) 2_658 2_658 ?
O16 Na3 O13 95.60(15) . 2_658 ?
O13 Na3 O13 180.0(2) . 2_658 ?
O16 Na3 O14 90.14(18) 2_658 2_658 ?
O16 Na3 O14 89.86(18) . 2_658 ?
O13 Na3 O14 118.98(15) . 2_658 ?
O13 Na3 O14 61.02(15) 2_658 2_658 ?
O16 Na3 O14 89.86(18) 2_658 . ?
O16 Na3 O14 90.14(18) . . ?
O13 Na3 O14 61.02(15) . . ?
O13 Na3 O14 118.98(15) 2_658 . ?
O14 Na3 O14 180.0 2_658 . ?
O16 Na3 O15 85.13(16) 2_658 2_658 ?
O16 Na3 O15 94.87(16) . 2_658 ?
O13 Na3 O15 59.47(15) . 2_658 ?
O13 Na3 O15 120.53(15) 2_658 2_658 ?
O14 Na3 O15 60.66(15) 2_658 2_658 ?
O14 Na3 O15 119.34(15) . 2_658 ?
O16 Na3 O15 94.86(16) 2_658 . ?
O16 Na3 O15 85.13(16) . . ?
O13 Na3 O15 120.53(15) . . ?
O13 Na3 O15 59.47(15) 2_658 . ?
O14 Na3 O15 119.34(15) 2_658 . ?
O14 Na3 O15 60.66(15) . . ?
O15 Na3 O15 180.00(17) 2_658 . ?
C22 O13 C21 111.6(6) . . ?
C22 O13 Na3 117.3(4) . . ?
C21 O13 Na3 120.4(4) . . ?
C23 O14 C24 112.7(6) . . ?
C23 O14 Na3 113.2(4) . . ?
C24 O14 Na3 114.0(4) . . ?
C25 O15 C26 112.4(6) . . ?
C25 O15 Na3 113.7(4) . . ?
C26 O15 Na3 113.0(4) . . ?
C27 O16 C30 108.9(6) . . ?
C27 O16 Na3 129.0(5) . . ?
C30 O16 Na3 122.1(4) . . ?
O13 C21 C26 108.5(6) . 2_658 ?
O13 C22 C23 108.2(6) . . ?
O14 C23 C22 111.1(6) . . ?
O14 C24 C25 109.5(6) . . ?
O15 C25 C24 107.8(6) . . ?
O15 C26 C21 108.5(6) . 2_658 ?
O16 C27 C28 109.3(6) . . ?
C27 C28 C29 105.5(7) . . ?
C27 C28 C29' 97.8(7) . . ?
C28 C29 C30 102.5(7) . . ?
C30 C29' C28 106.2(8) . . ?
O16 C30 C29' 100.3(7) . . ?
O16 C30 C29 108.5(6) . . ?
O20 Na4 O20 180.0 2_759 . ?
O20 Na4 O18 90.96(14) 2_759 2_759 ?
O20 Na4 O18 89.03(14) . 2_759 ?
O20 Na4 O18 89.04(14) 2_759 . ?
O20 Na4 O18 90.97(14) . . ?
O18 Na4 O18 180.0 2_759 . ?
O20 Na4 O17 83.56(13) 2_759 2_759 ?
O20 Na4 O17 96.44(13) . 2_759 ?
O18 Na4 O17 60.60(11) 2_759 2_759 ?
O18 Na4 O17 119.40(11) . 2_759 ?
O20 Na4 O17 96.44(13) 2_759 . ?
O20 Na4 O17 83.56(13) . . ?
O18 Na4 O17 119.40(11) 2_759 . ?
O18 Na4 O17 60.60(11) . . ?
O17 Na4 O17 180.00(4) 2_759 . ?
O20 Na4 O19 85.88(14) 2_759 2_759 ?
O20 Na4 O19 94.12(14) . 2_759 ?
O18 Na4 O19 61.13(11) 2_759 2_759 ?
O18 Na4 O19 118.87(11) . 2_759 ?
O17 Na4 O19 120.38(11) 2_759 2_759 ?
O17 Na4 O19 59.62(11) . 2_759 ?
O20 Na4 O19 94.12(14) 2_759 . ?
O20 Na4 O19 85.88(14) . . ?
O18 Na4 O19 118.87(11) 2_759 . ?
O18 Na4 O19 61.13(11) . . ?
O17 Na4 O19 59.62(11) 2_759 . ?
O17 Na4 O19 120.38(11) . . ?
O19 Na4 O19 180.0 2_759 . ?
C32 O17 C31 111.3(4) . . ?
C32 O17 Na4 117.0(3) . . ?
C31 O17 Na4 117.7(3) . . ?
C34 O18 C33 111.1(4) . . ?
C34 O18 Na4 115.7(3) . . ?
C33 O18 Na4 115.1(3) . . ?
C35 O19 C36 110.6(4) . . ?
C35 O19 Na4 111.8(3) . . ?
C36 O19 Na4 116.5(3) . . ?
C37 O20 C40 108.3(5) . . ?
C37 O20 Na4 130.1(4) . . ?
C40 O20 Na4 119.4(4) . . ?
O17 C31 C36 108.4(5) . 2_759 ?
O17 C32 C33 108.4(5) . . ?
O18 C33 C32 108.7(4) . . ?
O18 C34 C35 109.1(4) . . ?
O19 C35 C34 108.2(5) . . ?
O19 C36 C31 108.4(5) . 2_759 ?
O20 C37 C38 110.8(7) . . ?
C37 C38 C39 106.9(6) . . ?
C38 C39 C40 103.8(5) . . ?
O20 C40 C39 107.9(5) . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.093


_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_d18805
_database_code_depnum_ccdc_archive 'CCDC 1881646'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H41 Fe N2 Na O10 S2'
_chemical_formula_sum            'C21 H41 Fe N2 Na O10 S2'
_chemical_formula_weight         624.52

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'
Fe Fe 0.3463 0.8444 '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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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                   17.1637(4)
_cell_length_b                   9.4306(2)
_cell_length_c                   18.6308(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.1660(10)
_cell_angle_gamma                90
_cell_volume                     3015.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7314
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.95

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19293
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5209
_reflns_number_gt                4125
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0513P)²+3.2916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5209
_refine_ls_number_parameters     331
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.83214(18) 1.0361(3) 0.31261(18) 0.0459(8) Uani 1 1 d . . . . .
C2 C 0.9833(6) 0.2322(11) 0.6244(6) 0.0932(18) Uani 0.5 1 d D . P A 1
H2A H 0.9675 0.2978 0.6632 0.112 Uiso 0.5 1 calc R U P A 1
H2B H 1.0406 0.2212 0.6258 0.112 Uiso 0.5 1 calc R U P A 1
C3 C 0.9445(6) 0.0924(11) 0.6332(7) 0.0932(18) Uani 0.5 1 d D . P A 1
H3A H 0.9790 0.0138 0.6182 0.112 Uiso 0.5 1 calc R U P A 1
H3B H 0.9280 0.0770 0.6835 0.112 Uiso 0.5 1 calc R U P A 1
C4 C 0.8778(9) 0.106(3) 0.5855(15) 0.0932(18) Uani 0.5 1 d D . P A 1
H4A H 0.8322 0.1419 0.6125 0.112 Uiso 0.5 1 calc R U P A 1
H4B H 0.8642 0.0124 0.5650 0.112 Uiso 0.5 1 calc R U P A 1
C5 C 0.8986(6) 0.2078(11) 0.5266(6) 0.0932(18) Uani 0.5 1 d D . P A 1
H5A H 0.9155 0.1560 0.4831 0.112 Uiso 0.5 1 calc R U P A 1
H5B H 0.8534 0.2683 0.5140 0.112 Uiso 0.5 1 calc R U P A 1
C2' C 1.0046(5) 0.1810(10) 0.5830(7) 0.0932(18) Uani 0.5 1 d D . P A 2
H2'1 H 1.0294 0.2146 0.6280 0.112 Uiso 0.5 1 calc R U P A 2
H2'2 H 1.0461 0.1538 0.5489 0.112 Uiso 0.5 1 calc R U P A 2
C3' C 0.9531(6) 0.0575(11) 0.5980(7) 0.0932(18) Uani 0.5 1 d D . P A 2
H3'1 H 0.9613 -0.0173 0.5615 0.112 Uiso 0.5 1 calc R U P A 2
H3'2 H 0.9653 0.0174 0.6459 0.112 Uiso 0.5 1 calc R U P A 2
C4' C 0.8740(8) 0.106(2) 0.5959(16) 0.0932(18) Uani 0.5 1 d D . P A 2
H4'1 H 0.8513 0.1082 0.6447 0.112 Uiso 0.5 1 calc R U P A 2
H4'2 H 0.8417 0.0437 0.5651 0.112 Uiso 0.5 1 calc R U P A 2
C5' C 0.8785(5) 0.2506(11) 0.5654(7) 0.0932(18) Uani 0.5 1 d D . P A 2
H5'1 H 0.8494 0.2544 0.5195 0.112 Uiso 0.5 1 calc R U P A 2
H5'2 H 0.8546 0.3192 0.5990 0.112 Uiso 0.5 1 calc R U P A 2
C6 C 0.9727(2) 0.3198(4) 0.3340(2) 0.0633(10) Uani 1 1 d . . . . .
H6A H 0.9548 0.3098 0.2837 0.076 Uiso 1 1 calc R U . . .
H6B H 0.9571 0.2336 0.3607 0.076 Uiso 1 1 calc R U . . .
C7 C 0.85523(19) 0.4358(4) 0.3611(2) 0.0547(9) Uani 1 1 d . . . . .
H7A H 0.8359 0.3479 0.3839 0.066 Uiso 1 1 calc R U . . .
H7B H 0.8387 0.4355 0.3101 0.066 Uiso 1 1 calc R U . . .
C8 C 0.82262(19) 0.5609(4) 0.39796(19) 0.0506(8) Uani 1 1 d . . . . .
H8A H 0.8436 0.6490 0.3765 0.061 Uiso 1 1 calc R U . . .
H8B H 0.7652 0.5620 0.3929 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8112(2) 0.6674(4) 0.5105(2) 0.0567(9) Uani 1 1 d . . . . .
H9A H 0.7537 0.6656 0.5063 0.068 Uiso 1 1 calc R U . . .
H9B H 0.8301 0.7585 0.4907 0.068 Uiso 1 1 calc R U . . .
C10 C 0.83430(19) 0.6546(4) 0.5867(2) 0.0571(9) Uani 1 1 d . . . . .
H10A H 0.8093 0.7305 0.6153 0.069 Uiso 1 1 calc R U . . .
H10B H 0.8173 0.5618 0.6060 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9416(2) 0.6637(4) 0.66373(19) 0.0576(9) Uani 1 1 d . . . . .
H11A H 0.9265 0.5727 0.6862 0.069 Uiso 1 1 calc R U . . .
H11B H 0.9165 0.7417 0.6908 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5903(2) 0.6990(4) -0.01562(19) 0.0565(9) Uani 1 1 d . . . . .
H12A H 0.6274 0.7262 -0.0538 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5393 0.6773 -0.0380 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6198(3) 0.5740(4) 0.0245(2) 0.0862(15) Uani 1 1 d . . . . .
H13A H 0.5889 0.4886 0.0122 0.103 Uiso 1 1 calc R U . . .
H13B H 0.6751 0.5558 0.0123 0.103 Uiso 1 1 calc R U . . .
C14 C 0.6124(3) 0.6064(4) 0.0990(2) 0.0834(14) Uani 1 1 d . . . . .
H14A H 0.6596 0.5761 0.1255 0.100 Uiso 1 1 calc R U . . .
H14B H 0.5667 0.5568 0.1196 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6022(2) 0.7608(4) 0.10463(18) 0.0562(9) Uani 1 1 d . . . . .
H15A H 0.5603 0.7835 0.1391 0.067 Uiso 1 1 calc R U . . .
H15B H 0.6511 0.8058 0.1215 0.067 Uiso 1 1 calc R U . . .
C16 C 0.67781(16) 1.1950(3) -0.01288(17) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.7113 1.1107 -0.0058 0.051 Uiso 1 1 calc R U . . .
H16B H 0.7096 1.2808 -0.0038 0.051 Uiso 1 1 calc R U . . .
C17 C 0.63999(17) 1.1810(3) 0.10813(17) 0.0416(7) Uani 1 1 d . . . . .
H17A H 0.6780 1.2573 0.1183 0.050 Uiso 1 1 calc R U . . .
H17B H 0.6660 1.0886 0.1162 0.050 Uiso 1 1 calc R U . . .
C18 C 0.57152(18) 1.1948(3) 0.15643(16) 0.0415(7) Uani 1 1 d . . . . .
H18A H 0.5886 1.1916 0.2072 0.050 Uiso 1 1 calc R U . . .
H18B H 0.5450 1.2866 0.1479 0.050 Uiso 1 1 calc R U . . .
C19 C 0.45112(18) 1.0863(3) 0.18482(16) 0.0420(7) Uani 1 1 d . . . . .
H19A H 0.4174 1.1657 0.1693 0.050 Uiso 1 1 calc R U . . .
H19B H 0.4651 1.1006 0.2359 0.050 Uiso 1 1 calc R U . . .
C20 C 0.40961(18) 0.9492(3) 0.17559(16) 0.0415(7) Uani 1 1 d . . . . .
H20A H 0.4438 0.8698 0.1903 0.050 Uiso 1 1 calc R U . . .
H20B H 0.3623 0.9475 0.2058 0.050 Uiso 1 1 calc R U . . .
C21 C 0.35261(17) 0.8026(3) 0.08721(17) 0.0410(7) Uani 1 1 d . . . . .
H21A H 0.3095 0.7863 0.1214 0.049 Uiso 1 1 calc R U . . .
H21B H 0.3909 0.7248 0.0928 0.049 Uiso 1 1 calc R U . . .
Fe1 Fe 0.72722(2) 0.93199(5) 0.29731(2) 0.03949(15) Uani 1 1 d . . . . .
N1 N 0.75111(16) 0.7736(3) 0.26293(14) 0.0466(6) Uani 1 1 d . . . . .
N2 N 0.63335(16) 0.9550(3) 0.30918(16) 0.0490(7) Uani 1 1 d . . . . .
Na1 Na 1.0000 0.5000 0.5000 0.0470(4) Uani 1 2 d S . P A .
Na2 Na 0.5000 1.0000 0.0000 0.0426(4) Uani 1 2 d S . P . .
O1 O 0.73840(17) 0.6575(3) 0.24091(14) 0.0655(7) Uani 1 1 d . . . . .
O2 O 0.56602(14) 0.9758(3) 0.31994(17) 0.0738(8) Uani 1 1 d . . . . .
O3 O 0.95795(14) 0.2876(3) 0.55355(14) 0.0608(7) Uani 1 1 d D . . . .
O4 O 0.93824(12) 0.4414(2) 0.36567(13) 0.0519(6) Uani 1 1 d . . . . .
O5 O 0.84367(12) 0.5530(2) 0.47143(12) 0.0462(5) Uani 1 1 d . . . . .
O6 O 0.91680(12) 0.6666(2) 0.59135(12) 0.0477(5) Uani 1 1 d . . . . .
O7 O 0.58248(14) 0.8111(2) 0.03523(12) 0.0523(6) Uani 1 1 d . . . . .
O8 O 0.61386(10) 1.1906(2) 0.03569(10) 0.0357(5) Uani 1 1 d . . . . .
O9 O 0.51985(11) 1.0814(2) 0.14193(11) 0.0386(5) Uani 1 1 d . . . . .
O10 O 0.38886(11) 0.9351(2) 0.10184(10) 0.0382(5) Uani 1 1 d . . . . .
S1 S 0.79604(5) 1.00704(9) 0.39615(4) 0.0498(2) Uani 1 1 d . . . . .
S2 S 0.78339(5) 1.12932(9) 0.24738(5) 0.0490(2) Uani 1 1 d . . . . .
H1' H 0.8863 0.9848 0.2997 0.059 Uiso 1 1 d R U . . .


_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
C1 S1 1.699(3) . ?
C1 S2 1.716(4) . ?
C1 Fe1 2.070(3) . ?
C1 H1' 1.0759 . ?
C2 O3 1.483(9) . ?
C2 C3 1.486(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.452(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.502(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.361(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2' O3 1.396(8) . ?
C2' C3' 1.488(10) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3' C4' 1.434(16) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' C5' 1.479(13) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' O3 1.425(8) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6 O4 1.420(4) . ?
C6 C11 1.480(5) 3_766 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.428(4) . ?
C7 C8 1.476(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.417(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.416(4) . ?
C9 C10 1.478(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.423(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O6 1.413(4) . ?
C11 C6 1.480(5) 3_766 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O7 1.426(4) . ?
C12 C13 1.484(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.429(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.470(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O7 1.417(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O8 1.425(3) . ?
C16 C21 1.479(4) 3_675 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O8 1.424(3) . ?
C17 C18 1.488(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O9 1.415(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O9 1.427(3) . ?
C19 C20 1.485(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10 1.425(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O10 1.422(3) . ?
C21 C16 1.479(4) 3_675 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Fe1 N2 1.641(3) . ?
Fe1 N1 1.676(3) . ?
Fe1 S2 2.2941(9) . ?
Fe1 S1 2.2966(9) . ?
N1 O1 1.190(3) . ?
N2 O2 1.190(3) . ?
Na1 O3 2.352(2) . ?
Na1 O3 2.353(2) 3_766 ?
Na1 O6 2.724(2) 3_766 ?
Na1 O6 2.724(2) . ?
Na1 O4 2.771(2) . ?
Na1 O4 2.771(2) 3_766 ?
Na1 O5 2.779(2) 3_766 ?
Na1 O5 2.779(2) . ?
Na2 O7 2.367(2) 3_675 ?
Na2 O7 2.367(2) . ?
Na2 O8 2.7359(19) 3_675 ?
Na2 O8 2.7360(19) . ?
Na2 O10 2.7630(19) . ?
Na2 O10 2.7630(19) 3_675 ?
Na2 O9 2.774(2) 3_675 ?
Na2 O9 2.774(2) . ?

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
S1 C1 S2 123.58(19) . . ?
S1 C1 Fe1 74.34(12) . . ?
S2 C1 Fe1 73.93(12) . . ?
S1 C1 H1' 116.7 . . ?
S2 C1 H1' 119.5 . . ?
Fe1 C1 H1' 120.5 . . ?
O3 C2 C3 106.3(8) . . ?
O3 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
O3 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 101.9(10) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C3 C4 C5 108.4(11) . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C4 105.2(11) . . ?
O3 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
O3 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O3 C2' C3' 107.3(7) . . ?
O3 C2' H2'1 110.3 . . ?
C3' C2' H2'1 110.3 . . ?
O3 C2' H2'2 110.3 . . ?
C3' C2' H2'2 110.3 . . ?
H2'1 C2' H2'2 108.5 . . ?
C4' C3' C2' 107.9(11) . . ?
C4' C3' H3'1 110.1 . . ?
C2' C3' H3'1 110.1 . . ?
C4' C3' H3'2 110.1 . . ?
C2' C3' H3'2 110.1 . . ?
H3'1 C3' H3'2 108.4 . . ?
C3' C4' C5' 104.7(12) . . ?
C3' C4' H4'1 110.8 . . ?
C5' C4' H4'1 110.8 . . ?
C3' C4' H4'2 110.8 . . ?
C5' C4' H4'2 110.8 . . ?
H4'1 C4' H4'2 108.9 . . ?
O3 C5' C4' 109.7(9) . . ?
O3 C5' H5'1 109.7 . . ?
C4' C5' H5'1 109.7 . . ?
O3 C5' H5'2 109.7 . . ?
C4' C5' H5'2 109.7 . . ?
H5'1 C5' H5'2 108.2 . . ?
O4 C6 C11 108.6(3) . 3_766 ?
O4 C6 H6A 110.0 . . ?
C11 C6 H6A 110.0 3_766 . ?
O4 C6 H6B 110.0 . . ?
C11 C6 H6B 110.0 3_766 . ?
H6A C6 H6B 108.4 . . ?
O4 C7 C8 108.8(3) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 C7 108.2(3) . . ?
O5 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O5 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 C10 109.0(3) . . ?
O5 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 108.5(3) . . ?
O6 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O6 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O6 C11 C6 108.8(3) . 3_766 ?
O6 C11 H11A 109.9 . . ?
C6 C11 H11A 109.9 3_766 . ?
O6 C11 H11B 109.9 . . ?
C6 C11 H11B 109.9 3_766 . ?
H11A C11 H11B 108.3 . . ?
O7 C12 C13 106.7(3) . . ?
O7 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O7 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C12 106.7(3) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 C15 107.0(3) . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
O7 C15 C14 107.2(3) . . ?
O7 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O7 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O8 C16 C21 108.9(2) . 3_675 ?
O8 C16 H16A 109.9 . . ?
C21 C16 H16A 109.9 3_675 . ?
O8 C16 H16B 109.9 . . ?
C21 C16 H16B 109.9 3_675 . ?
H16A C16 H16B 108.3 . . ?
O8 C17 C18 108.7(2) . . ?
O8 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O8 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
O9 C18 C17 108.3(2) . . ?
O9 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O9 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O9 C19 C20 107.7(2) . . ?
O9 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O9 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O10 C20 C19 108.1(2) . . ?
O10 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O10 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O10 C21 C16 108.6(2) . 3_675 ?
O10 C21 H21A 110.0 . . ?
C16 C21 H21A 110.0 3_675 . ?
O10 C21 H21B 110.0 . . ?
C16 C21 H21B 110.0 3_675 . ?
H21A C21 H21B 108.3 . . ?
N2 Fe1 N1 114.25(14) . . ?
N2 Fe1 C1 140.57(14) . . ?
N1 Fe1 C1 105.17(13) . . ?
N2 Fe1 S2 111.16(10) . . ?
N1 Fe1 S2 117.65(10) . . ?
C1 Fe1 S2 45.94(10) . . ?
N2 Fe1 S1 110.73(11) . . ?
N1 Fe1 S1 117.07(9) . . ?
C1 Fe1 S1 45.43(10) . . ?
S2 Fe1 S1 81.92(3) . . ?
O1 N1 Fe1 155.1(3) . . ?
O2 N2 Fe1 177.3(3) . . ?
O3 Na1 O3 180.0 . 3_766 ?
O3 Na1 O6 86.32(8) . 3_766 ?
O3 Na1 O6 93.68(8) 3_766 3_766 ?
O3 Na1 O6 93.68(8) . . ?
O3 Na1 O6 86.32(8) 3_766 . ?
O6 Na1 O6 180.0 3_766 . ?
O3 Na1 O4 95.53(8) . . ?
O3 Na1 O4 84.47(8) 3_766 . ?
O6 Na1 O4 61.35(6) 3_766 . ?
O6 Na1 O4 118.65(6) . . ?
O3 Na1 O4 84.47(8) . 3_766 ?
O3 Na1 O4 95.53(8) 3_766 3_766 ?
O6 Na1 O4 118.65(6) 3_766 3_766 ?
O6 Na1 O4 61.35(6) . 3_766 ?
O4 Na1 O4 180.00(4) . 3_766 ?
O3 Na1 O5 93.60(7) . 3_766 ?
O3 Na1 O5 86.40(7) 3_766 3_766 ?
O6 Na1 O5 60.55(7) 3_766 3_766 ?
O6 Na1 O5 119.45(7) . 3_766 ?
O4 Na1 O5 120.25(6) . 3_766 ?
O4 Na1 O5 59.75(6) 3_766 3_766 ?
O3 Na1 O5 86.40(7) . . ?
O3 Na1 O5 93.60(7) 3_766 . ?
O6 Na1 O5 119.45(7) 3_766 . ?
O6 Na1 O5 60.55(7) . . ?
O4 Na1 O5 59.75(6) . . ?
O4 Na1 O5 120.25(6) 3_766 . ?
O5 Na1 O5 180.0 3_766 . ?
O7 Na2 O7 180.00(7) 3_675 . ?
O7 Na2 O8 90.06(7) 3_675 3_675 ?
O7 Na2 O8 89.94(7) . 3_675 ?
O7 Na2 O8 89.94(7) 3_675 . ?
O7 Na2 O8 90.06(7) . . ?
O8 Na2 O8 180.0 3_675 . ?
O7 Na2 O10 86.77(7) 3_675 . ?
O7 Na2 O10 93.23(7) . . ?
O8 Na2 O10 61.79(6) 3_675 . ?
O8 Na2 O10 118.21(6) . . ?
O7 Na2 O10 93.23(7) 3_675 3_675 ?
O7 Na2 O10 86.77(7) . 3_675 ?
O8 Na2 O10 118.21(6) 3_675 3_675 ?
O8 Na2 O10 61.79(6) . 3_675 ?
O10 Na2 O10 180.0 . 3_675 ?
O7 Na2 O9 82.67(7) 3_675 3_675 ?
O7 Na2 O9 97.33(7) . 3_675 ?
O8 Na2 O9 60.04(6) 3_675 3_675 ?
O8 Na2 O9 119.96(6) . 3_675 ?
O10 Na2 O9 120.68(6) . 3_675 ?
O10 Na2 O9 59.32(6) 3_675 3_675 ?
O7 Na2 O9 97.33(7) 3_675 . ?
O7 Na2 O9 82.67(7) . . ?
O8 Na2 O9 119.96(6) 3_675 . ?
O8 Na2 O9 60.04(6) . . ?
O10 Na2 O9 59.32(6) . . ?
O10 Na2 O9 120.68(6) 3_675 . ?
O9 Na2 O9 180.0 3_675 . ?
C2' O3 C5' 108.1(6) . . ?
C5 O3 C2 110.5(6) . . ?
C5 O3 Na1 123.0(5) . . ?
C2' O3 Na1 127.1(4) . . ?
C5' O3 Na1 124.7(4) . . ?
C2 O3 Na1 126.0(4) . . ?
C6 O4 C7 111.2(3) . . ?
C6 O4 Na1 112.2(2) . . ?
C7 O4 Na1 116.2(2) . . ?
C9 O5 C8 110.9(2) . . ?
C9 O5 Na1 114.83(19) . . ?
C8 O5 Na1 115.97(18) . . ?
C11 O6 C10 110.7(2) . . ?
C11 O6 Na1 115.35(19) . . ?
C10 O6 Na1 116.07(19) . . ?
C15 O7 C12 109.6(2) . . ?
C15 O7 Na2 130.25(19) . . ?
C12 O7 Na2 115.54(18) . . ?
C17 O8 C16 111.3(2) . . ?
C17 O8 Na2 114.27(16) . . ?
C16 O8 Na2 114.55(16) . . ?
C18 O9 C19 112.8(2) . . ?
C18 O9 Na2 117.81(17) . . ?
C19 O9 Na2 116.30(17) . . ?
C21 O10 C20 112.0(2) . . ?
C21 O10 Na2 111.44(16) . . ?
C20 O10 Na2 118.06(16) . . ?
C1 S1 Fe1 60.22(11) . . ?
C1 S2 Fe1 60.13(11) . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.055


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