# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_V_5883_PD
_database_code_depnum_ccdc_archive 'CCDC 2088628'
loop_
_audit_author_name
_audit_author_address
'Victor Christopher Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-19 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            'C73 H126 Fe10 N4 Na2 O41'
_chemical_formula_weight         2320.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.2017(13)
_cell_length_b                   18.1205(12)
_cell_length_c                   24.0709(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.576(5)
_cell_angle_gamma                90
_cell_volume                     10588.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2219
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      22.7000

_exptl_crystal_description       prizm
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             4808
_exptl_transmission_factor_min   0.95503
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            18859
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9353
_reflns_number_gt                4589
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_structure_solution    SHEXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Word 2016'
_refine_special_details          
; Methyl groups of two isobutyrate ligands, 4,4'-bpy ligand and solvent
 methanol molecules disordered over two position with s.o.f 0.654(7) and 0.346(7)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)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         9353
_refine_ls_number_parameters     635
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT220_V_5883_PD           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio 
RESPONSE:Methyl groups of isobutyrate ligands on the surface of cluster 
are disordered or have a trend to spliting and revealed enhensed 
thermal motion, it is usual for such type of clusters
;
_vrf_PLAT242_V_5883_PD           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of     C2 Check 
RESPONSE: Due to free rotation  around single (CH3)2C-C((O2) bond the  
methyl groups of isobutyrate ligands on the surface of cluster are disordered
or have a trend to spliting and revealed enhensed thermal motion compare with 
the central carbon atom in the corresponding isobuthyl group
;
_vrf_PLAT601_V_5883_PD           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .    127 Ang**3
RESPONSE: Bulky clusters create in the crystal packing such voids, 
but each individual voids of 16.4 Ang**3 are too small for any solvent
;
_vrf_PLAT910_V_5883_PD           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).     18 Note  
RESPONSE:Due to beam-stop shadow some reflections were omitted
;
_vrf_PLAT041_V_5883_PD           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: Hydrogen atoms of disordered partial occupancy atoms 
of methanol solvent molecules have not been localized
;
# end Validation Reply Form 
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 0.20615(4) 0.68109(6) 0.43038(4) 0.0380(3) Uani 1 1 d . . . . .
Fe2 Fe 0.15156(4) 0.79509(6) 0.51638(4) 0.0399(3) Uani 1 1 d . . . . .
Fe3 Fe 0.20364(4) 0.87218(6) 0.43781(4) 0.0394(3) Uani 1 1 d . . . . .
Fe4 Fe 0.14526(4) 0.63363(6) 0.53764(4) 0.0458(3) Uani 1 1 d . . . . .
Fe5 Fe 0.26305(4) 0.80791(6) 0.35726(4) 0.0426(3) Uani 1 1 d . . . . .
Na1 Na 0.21162(11) 0.95590(16) 0.56340(11) 0.0548(8) Uani 1 1 d . . . . .
O1 O 0.16398(15) 0.6982(2) 0.48328(16) 0.0370(12) Uani 1 1 d . . . . .
O2 O 0.21635(16) 0.7770(2) 0.40341(16) 0.0381(12) Uani 1 1 d . . . . .
O3 O 0.27747(15) 0.6621(2) 0.48299(16) 0.0368(12) Uani 1 1 d . . . . .
O4 O 0.16528(16) 0.7298(2) 0.58803(17) 0.0417(12) Uani 1 1 d . . . . .
H4 H 0.1377 0.7394 0.6091 0.050 Uiso 1 1 calc R U . . .
O5 O 0.27582(16) 0.8938(2) 0.41862(17) 0.0410(12) Uani 1 1 d . . . . .
H5 H 0.2747 0.9421 0.4000 0.049 Uiso 1 1 calc R U . . .
O6 O 0.19177(19) 0.5612(3) 0.4349(2) 0.0509(14) Uani 1 1 d . . . . .
O7 O 0.13588(19) 0.5417(3) 0.4917(2) 0.0558(15) Uani 1 1 d . . . . .
O8 O 0.24159(18) 0.6313(3) 0.36432(19) 0.0461(13) Uani 1 1 d . . . . .
O9 O 0.25786(19) 0.7208(3) 0.30699(18) 0.0474(13) Uani 1 1 d . . . . .
O10 O 0.06407(19) 0.6514(3) 0.5105(2) 0.0629(16) Uani 1 1 d . . . . .
O11 O 0.06651(18) 0.7737(3) 0.5003(2) 0.0527(14) Uani 1 1 d . . . . .
O12 O 0.2038(2) 0.8593(3) 0.29705(18) 0.0541(14) Uani 1 1 d . . . . .
O13 O 0.16147(18) 0.9135(3) 0.3562(2) 0.0556(15) Uani 1 1 d . . . . .
O14 O 0.13402(17) 0.8804(3) 0.56547(19) 0.0499(14) Uani 1 1 d . . . . .
O15 O 0.1013(2) 0.8170(4) 0.6279(2) 0.0716(17) Uani 1 1 d . . . . .
O16 O 0.20230(19) 0.9792(3) 0.4639(2) 0.0537(14) Uani 1 1 d . . . . .
O17 O 0.2479(2) 1.0351(3) 0.4076(2) 0.0696(17) Uani 1 1 d . . . . .
O18 O 0.3152(2) 0.8594(3) 0.3176(2) 0.0559(15) Uani 1 1 d . . . . .
O19 O 0.3761(2) 0.9115(3) 0.3924(2) 0.0661(16) Uani 1 1 d . . . . .
O20 O 0.12868(17) 0.8523(3) 0.44424(18) 0.0457(13) Uani 1 1 d . . . . .
N1 N 0.1271(2) 0.6735(4) 0.3598(2) 0.0465(16) Uani 1 1 d . . . . .
N2 N 0.2118(4) 1.0704(5) 0.6146(4) 0.121(4) Uani 1 1 d . . . . .
C1 C 0.1592(3) 0.5231(5) 0.4530(3) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.1463(5) 0.4481(7) 0.4257(5) 0.123(5) Uani 1 1 d D . . . .
H2 H 0.1804 0.4355 0.4156 0.147 Uiso 1 1 calc R U . . .
C3 C 0.1080(8) 0.4504(8) 0.3723(6) 0.302(12) Uani 1 1 d D U . . .
H3A H 0.1157 0.4917 0.3507 0.453 Uiso 1 1 calc R U . . .
H3B H 0.1099 0.4056 0.3517 0.453 Uiso 1 1 calc R U . . .
H3C H 0.0717 0.4556 0.3775 0.453 Uiso 1 1 calc R U . . .
C4 C 0.1421(7) 0.3915(8) 0.4638(7) 0.288(11) Uani 1 1 d D . . . .
H4A H 0.1710 0.3965 0.4988 0.432 Uiso 1 1 calc R U . . .
H4B H 0.1070 0.3946 0.4722 0.432 Uiso 1 1 calc R U . . .
H4C H 0.1452 0.3446 0.4464 0.432 Uiso 1 1 calc R U . . .
C5 C 0.2548(3) 0.6535(5) 0.3210(3) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.2689(4) 0.5945(5) 0.2813(4) 0.083(3) Uani 1 1 d . . . . .
H6 H 0.2939 0.5600 0.3069 0.100 Uiso 1 1 calc R U . . .
C7 C 0.2218(5) 0.5523(8) 0.2530(5) 0.188(8) Uani 1 1 d . . . . .
H7A H 0.2036 0.5352 0.2809 0.282 Uiso 1 1 calc R U . . .
H7B H 0.1970 0.5824 0.2248 0.282 Uiso 1 1 calc R U . . .
H7C H 0.2331 0.5107 0.2343 0.282 Uiso 1 1 calc R U . . .
C8 C 0.2997(4) 0.6233(6) 0.2415(4) 0.121(4) Uani 1 1 d . . . . .
H8A H 0.3309 0.6512 0.2629 0.182 Uiso 1 1 calc R U . . .
H8B H 0.3122 0.5828 0.2225 0.182 Uiso 1 1 calc R U . . .
H8C H 0.2760 0.6545 0.2131 0.182 Uiso 1 1 calc R U . . .
C9 C 0.0419(3) 0.7143(6) 0.4991(3) 0.059(2) Uani 1 1 d D . . . .
C10 C -0.0206(3) 0.7124(6) 0.4860(4) 0.093(3) Uani 1 1 d D . . . .
H10A H -0.0354 0.6637 0.4724 0.112 Uiso 0.654(7) 1 calc R U P A 1
H10B H -0.0320 0.6881 0.5173 0.112 Uiso 0.346(7) 1 calc R U P A 2
C11 C -0.0360(6) 0.7354(14) 0.5410(7) 0.230(15) Uani 0.654(7) 1 d D U P A 1
H11A H -0.0753 0.7346 0.5339 0.346 Uiso 0.654(7) 1 calc R U P A 1
H11B H -0.0197 0.7016 0.5715 0.346 Uiso 0.654(7) 1 calc R U P A 1
H11C H -0.0225 0.7843 0.5518 0.346 Uiso 0.654(7) 1 calc R U P A 1
C12 C -0.0444(6) 0.7728(11) 0.4424(7) 0.162(9) Uani 0.654(7) 1 d D U P A 1
H12A H -0.0838 0.7722 0.4337 0.243 Uiso 0.654(7) 1 calc R U P A 1
H12B H -0.0308 0.8200 0.4582 0.243 Uiso 0.654(7) 1 calc R U P A 1
H12C H -0.0334 0.7643 0.4076 0.243 Uiso 0.654(7) 1 calc R U P A 1
C11A C -0.0434(10) 0.7895(11) 0.4767(17) 0.162(9) Uani 0.346(7) 1 d D U P A 2
H11D H -0.0828 0.7878 0.4685 0.243 Uiso 0.346(7) 1 calc R U P A 2
H11E H -0.0287 0.8184 0.5108 0.243 Uiso 0.346(7) 1 calc R U P A 2
H11F H -0.0332 0.8116 0.4448 0.243 Uiso 0.346(7) 1 calc R U P A 2
C12A C -0.0427(8) 0.6699(17) 0.4287(11) 0.132(13) Uani 0.346(7) 1 d D U P A 2
H12D H -0.0288 0.6203 0.4332 0.197 Uiso 0.346(7) 1 calc R U P A 2
H12E H -0.0822 0.6690 0.4187 0.197 Uiso 0.346(7) 1 calc R U P A 2
H12F H -0.0307 0.6940 0.3987 0.197 Uiso 0.346(7) 1 calc R U P A 2
C13 C 0.1665(3) 0.8978(5) 0.3074(3) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.1229(4) 0.9278(6) 0.2550(4) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.1425 0.9569 0.2325 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0946(5) 0.8695(7) 0.2178(4) 0.164(6) Uani 1 1 d . . . . .
H15A H 0.1211 0.8379 0.2077 0.246 Uiso 1 1 calc R U . . .
H15B H 0.0730 0.8413 0.2375 0.246 Uiso 1 1 calc R U . . .
H15C H 0.0709 0.8906 0.1834 0.246 Uiso 1 1 calc R U . . .
C16 C 0.0836(4) 0.9794(7) 0.2725(4) 0.140(5) Uani 1 1 d . . . . .
H16A H 0.0633 1.0067 0.2395 0.210 Uiso 1 1 calc R U . . .
H16B H 0.1039 1.0131 0.3012 0.210 Uiso 1 1 calc R U . . .
H16C H 0.0586 0.9515 0.2881 0.210 Uiso 1 1 calc R U . . .
C17 C 0.1032(3) 0.8728(5) 0.5999(3) 0.051(2) Uani 1 1 d . . . . .
C18 C 0.0718(4) 0.9420(6) 0.6091(4) 0.098(4) Uani 1 1 d . . . . .
H18 H 0.0958 0.9651 0.6436 0.117 Uiso 1 1 calc R U . . .
C19 C 0.0227(4) 0.9218(7) 0.6261(6) 0.177(7) Uani 1 1 d . . . . .
H19A H 0.0317 0.8842 0.6552 0.266 Uiso 1 1 calc R U . . .
H19B H 0.0086 0.9643 0.6411 0.266 Uiso 1 1 calc R U . . .
H19C H -0.0047 0.9034 0.5931 0.266 Uiso 1 1 calc R U . . .
C20 C 0.0646(5) 0.9970(8) 0.5663(5) 0.199(8) Uani 1 1 d . . . . .
H20A H 0.0992 1.0066 0.5580 0.299 Uiso 1 1 calc R U . . .
H20B H 0.0383 0.9805 0.5319 0.299 Uiso 1 1 calc R U . . .
H20C H 0.0515 1.0415 0.5799 0.299 Uiso 1 1 calc R U . . .
C21 C 0.2161(3) 1.0358(5) 0.4383(4) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.1897(5) 1.1094(5) 0.4483(4) 0.095(3) Uani 1 1 d . . . . .
H22 H 0.1958 1.1137 0.4901 0.113 Uiso 1 1 calc R U . . .
C23 C 0.1331(5) 1.1097(7) 0.4251(7) 0.236(10) Uani 1 1 d . . . . .
H23A H 0.1176 1.0663 0.4373 0.355 Uiso 1 1 calc R U . . .
H23B H 0.1177 1.1528 0.4380 0.355 Uiso 1 1 calc R U . . .
H23C H 0.1248 1.1102 0.3837 0.355 Uiso 1 1 calc R U . . .
C24 C 0.2150(5) 1.1749(6) 0.4305(5) 0.174(6) Uani 1 1 d . . . . .
H24A H 0.2541 1.1734 0.4471 0.261 Uiso 1 1 calc R U . . .
H24B H 0.2072 1.1759 0.3892 0.261 Uiso 1 1 calc R U . . .
H24C H 0.2002 1.2185 0.4435 0.261 Uiso 1 1 calc R U . . .
C25 C 0.3584(4) 0.8934(5) 0.3401(4) 0.063(3) Uani 1 1 d D . . . .
C26 C 0.3967(4) 0.9135(6) 0.3022(4) 0.100(4) Uani 1 1 d D . . . .
H26A H 0.3714 0.9278 0.2652 0.120 Uiso 0.654(7) 1 calc R U P A 1
H26B H 0.4010 0.9672 0.3010 0.120 Uiso 0.346(7) 1 calc R U P A 2
C27 C 0.4301(6) 0.9798(8) 0.3209(7) 0.127(8) Uani 0.654(7) 1 d D U P A 1
H27A H 0.4070 1.0189 0.3280 0.190 Uiso 0.654(7) 1 calc R U P A 1
H27B H 0.4582 0.9692 0.3557 0.190 Uiso 0.654(7) 1 calc R U P A 1
H27C H 0.4468 0.9947 0.2913 0.190 Uiso 0.654(7) 1 calc R U P A 1
C28 C 0.4235(8) 0.8459(10) 0.2887(10) 0.172(11) Uani 0.654(7) 1 d D U P A 1
H28A H 0.3964 0.8075 0.2772 0.257 Uiso 0.654(7) 1 calc R U P A 1
H28B H 0.4400 0.8558 0.2579 0.257 Uiso 0.654(7) 1 calc R U P A 1
H28C H 0.4514 0.8303 0.3223 0.257 Uiso 0.654(7) 1 calc R U P A 1
C27A C 0.4520(8) 0.877(2) 0.3308(12) 0.172(11) Uani 0.346(7) 1 d D U P A 2
H27D H 0.4664 0.8972 0.3688 0.257 Uiso 0.346(7) 1 calc R U P A 2
H27E H 0.4469 0.8249 0.3334 0.257 Uiso 0.346(7) 1 calc R U P A 2
H27F H 0.4773 0.8867 0.3081 0.257 Uiso 0.346(7) 1 calc R U P A 2
C28A C 0.3723(13) 0.884(3) 0.2426(8) 0.28(3) Uani 0.346(7) 1 d D U P A 2
H28D H 0.3377 0.9080 0.2259 0.422 Uiso 0.346(7) 1 calc R U P A 2
H28E H 0.3970 0.8937 0.2192 0.422 Uiso 0.346(7) 1 calc R U P A 2
H28F H 0.3666 0.8319 0.2444 0.422 Uiso 0.346(7) 1 calc R U P A 2
C29 C 0.0790(4) 0.8869(6) 0.4182(4) 0.130(5) Uani 1 1 d . . . . .
H29A H 0.0549 0.8528 0.3929 0.194 Uiso 1 1 d R U . . .
H29B H 0.0855 0.9286 0.3964 0.194 Uiso 1 1 d R U . . .
H29C H 0.0621 0.9032 0.4474 0.194 Uiso 1 1 d R U . . .
C30 C 0.1235(5) 0.6889(8) 0.3057(5) 0.070(5) Uani 0.654(7) 1 d . . P A 1
H30 H 0.1555 0.7033 0.2963 0.083 Uiso 0.654(7) 1 calc R U P A 1
C31 C 0.0759(5) 0.6853(9) 0.2622(5) 0.078(5) Uani 0.654(7) 1 d . . P A 1
H31 H 0.0769 0.6944 0.2244 0.093 Uiso 0.654(7) 1 calc R U P A 1
C32 C 0.0277(3) 0.6687(5) 0.2731(3) 0.062(3) Uani 1 1 d . . . . .
C33 C 0.0308(5) 0.6510(11) 0.3282(5) 0.096(7) Uani 0.654(7) 1 d . . P A 1
H33 H -0.0004 0.6351 0.3384 0.115 Uiso 0.654(7) 1 calc R U P A 1
C34 C 0.0799(5) 0.6564(10) 0.3689(5) 0.085(6) Uani 0.654(7) 1 d . . P A 1
H34 H 0.0797 0.6470 0.4069 0.102 Uiso 0.654(7) 1 calc R U P A 1
C30A C 0.1161(8) 0.6222(12) 0.3209(8) 0.034(5) Uiso 0.346(7) 1 d . . P A 2
H30A H 0.1432 0.5874 0.3210 0.041 Uiso 0.346(7) 1 calc R U P A 2
C31A C 0.0660(10) 0.6163(15) 0.2789(10) 0.063(7) Uiso 0.346(7) 1 d . . P A 2
H31A H 0.0592 0.5755 0.2547 0.076 Uiso 0.346(7) 1 calc R U P A 2
C33A C 0.0411(10) 0.7240(15) 0.3161(10) 0.065(8) Uiso 0.346(7) 1 d . . P A 2
H33A H 0.0156 0.7609 0.3169 0.078 Uiso 0.346(7) 1 calc R U P A 2
C34A C 0.0919(10) 0.7243(14) 0.3574(10) 0.058(7) Uiso 0.346(7) 1 d . . P A 2
H34A H 0.1002 0.7627 0.3839 0.070 Uiso 0.346(7) 1 calc R U P A 2
C35 C 0.2237(5) 1.1194(6) 0.6415(5) 0.098(4) Uani 1 1 d . . . . .
C36 C 0.2395(5) 1.1839(6) 0.6778(4) 0.149(5) Uani 1 1 d . . . . .
H36A H 0.2727 1.2043 0.6718 0.223 Uiso 1 1 d R U . . .
H36B H 0.2459 1.1701 0.7176 0.223 Uiso 1 1 d R U . . .
H36C H 0.2107 1.2201 0.6682 0.223 Uiso 1 1 d R U . . .
O1M O 0.3542(14) 1.100(2) 0.4004(15) 0.166(14) Uiso 0.25 1 d D . P . .
C1M C 0.328(2) 1.157(3) 0.376(2) 0.18(2) Uiso 0.25 1 d D . P . .
O2M O 0.4882(13) 1.0123(18) 0.4708(11) 0.129(11) Uiso 0.25 1 d D . P . .
C2M C 0.4620(17) 1.049(3) 0.4234(16) 0.131(17) Uiso 0.25 1 d D . P . .


_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 O1 1.890(4) . ?
Fe1 O2 1.897(4) . ?
Fe1 O3 1.931(4) . ?
Fe1 O6 2.210(5) . ?
Fe1 O8 2.214(5) . ?
Fe1 N1 2.249(5) . ?
Fe2 O3 1.946(4) 7_566 ?
Fe2 O20 1.971(4) . ?
Fe2 O1 1.988(4) . ?
Fe2 O4 2.043(4) . ?
Fe2 O14 2.065(5) . ?
Fe2 O11 2.109(5) . ?
Fe3 O3 1.939(4) 7_566 ?
Fe3 O20 1.970(4) . ?
Fe3 O2 1.976(4) . ?
Fe3 O5 2.032(4) . ?
Fe3 O16 2.041(5) . ?
Fe3 O13 2.104(5) . ?
Fe4 O1 1.906(4) . ?
Fe4 O7 1.978(5) . ?
Fe4 O10 2.000(5) . ?
Fe4 O5 2.046(4) 7_566 ?
Fe4 O19 2.070(5) 7_566 ?
Fe4 O4 2.106(4) . ?
Fe5 O2 1.907(4) . ?
Fe5 O9 1.971(5) . ?
Fe5 O12 2.009(5) . ?
Fe5 O18 2.045(5) . ?
Fe5 O4 2.046(4) 7_566 ?
Fe5 O5 2.111(4) . ?
Na1 O16 2.380(6) . ?
Na1 O14 2.398(6) . ?
Na1 O8 2.411(5) 7_566 ?
Na1 N2 2.412(9) . ?
Na1 O6 2.444(5) 7_566 ?
Na1 O3 2.462(5) 7_566 ?
O3 Fe3 1.939(4) 7_566 ?
O3 Fe2 1.946(4) 7_566 ?
O3 Na1 2.462(5) 7_566 ?
O4 Fe5 2.046(4) 7_566 ?
O5 Fe4 2.046(4) 7_566 ?
O6 C1 1.239(8) . ?
O6 Na1 2.444(5) 7_566 ?
O7 C1 1.272(8) . ?
O8 C5 1.245(8) . ?
O8 Na1 2.411(5) 7_566 ?
O9 C5 1.274(9) . ?
O10 C9 1.267(10) . ?
O11 C9 1.239(9) . ?
O12 C13 1.248(8) . ?
O13 C13 1.249(8) . ?
O14 C17 1.286(8) . ?
O15 C17 1.223(9) . ?
O16 C21 1.293(9) . ?
O17 C21 1.226(9) . ?
O18 C25 1.242(9) . ?
O19 C25 1.260(9) . ?
O19 Fe4 2.070(5) 7_566 ?
O20 C29 1.390(8) . ?
N1 C34A 1.27(2) . ?
N1 C30A 1.29(2) . ?
N1 C34 1.304(13) . ?
N1 C30 1.312(12) . ?
N2 C35 1.092(11) . ?
C1 C2 1.507(13) . ?
C2 C3 1.386(12) . ?
C2 C4 1.400(13) . ?
C5 C6 1.536(11) . ?
C6 C7 1.422(11) . ?
C6 C8 1.482(11) . ?
C9 C10 1.520(10) . ?
C10 C11A 1.506(15) . ?
C10 C12 1.525(12) . ?
C10 C11 1.533(12) . ?
C10 C12A 1.547(13) . ?
C13 C14 1.532(10) . ?
C14 C15 1.443(12) . ?
C14 C16 1.503(11) . ?
C17 C18 1.530(11) . ?
C18 C20 1.409(13) . ?
C18 C19 1.451(12) . ?
C21 C22 1.539(12) . ?
C22 C23 1.385(12) . ?
C22 C24 1.465(13) . ?
C25 C26 1.539(11) . ?
C26 C27 1.466(12) . ?
C26 C28 1.477(13) . ?
C26 C28A 1.499(16) . ?
C26 C27A 1.528(16) . ?
C30 C31 1.366(14) . ?
C31 C32 1.346(13) . ?
C32 C31A 1.34(3) . ?
C32 C33 1.347(14) . ?
C32 C33A 1.42(3) . ?
C32 C32 1.531(13) 2 ?
C33 C34 1.359(14) . ?
C30A C31A 1.39(3) . ?
C33A C34A 1.39(3) . ?
C35 C36 1.450(13) . ?
O1M C1M 1.28(2) . ?
O2M C2M 1.334(19) . ?
O2M O2M 1.44(5) 5_676 ?

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
O1 Fe1 O2 103.47(19) . . ?
O1 Fe1 O3 100.38(17) . . ?
O2 Fe1 O3 101.52(18) . . ?
O1 Fe1 O6 89.90(18) . . ?
O2 Fe1 O6 163.08(18) . . ?
O3 Fe1 O6 85.91(18) . . ?
O1 Fe1 O8 163.45(18) . . ?
O2 Fe1 O8 90.56(18) . . ?
O3 Fe1 O8 85.09(16) . . ?
O6 Fe1 O8 74.81(18) . . ?
O1 Fe1 N1 88.55(19) . . ?
O2 Fe1 N1 88.4(2) . . ?
O3 Fe1 N1 164.6(2) . . ?
O6 Fe1 N1 81.6(2) . . ?
O8 Fe1 N1 83.03(19) . . ?
O3 Fe2 O20 81.26(17) 7_566 . ?
O3 Fe2 O1 96.44(17) 7_566 . ?
O20 Fe2 O1 98.73(18) . . ?
O3 Fe2 O4 106.11(17) 7_566 . ?
O20 Fe2 O4 172.53(18) . . ?
O1 Fe2 O4 79.49(17) . . ?
O3 Fe2 O14 91.99(18) 7_566 . ?
O20 Fe2 O14 93.07(19) . . ?
O1 Fe2 O14 166.40(19) . . ?
O4 Fe2 O14 87.94(18) . . ?
O3 Fe2 O11 164.0(2) 7_566 . ?
O20 Fe2 O11 83.80(19) . . ?
O1 Fe2 O11 91.47(19) . . ?
O4 Fe2 O11 88.98(18) . . ?
O14 Fe2 O11 83.08(19) . . ?
O3 Fe3 O20 81.46(17) 7_566 . ?
O3 Fe3 O2 96.19(18) 7_566 . ?
O20 Fe3 O2 98.05(19) . . ?
O3 Fe3 O5 106.68(16) 7_566 . ?
O20 Fe3 O5 171.65(17) . . ?
O2 Fe3 O5 79.49(17) . . ?
O3 Fe3 O16 91.22(19) 7_566 . ?
O20 Fe3 O16 93.1(2) . . ?
O2 Fe3 O16 167.4(2) . . ?
O5 Fe3 O16 88.65(19) . . ?
O3 Fe3 O13 163.93(18) 7_566 . ?
O20 Fe3 O13 83.32(18) . . ?
O2 Fe3 O13 91.01(18) . . ?
O5 Fe3 O13 88.73(18) . . ?
O16 Fe3 O13 84.5(2) . . ?
O1 Fe4 O7 98.5(2) . . ?
O1 Fe4 O10 95.5(2) . . ?
O7 Fe4 O10 89.7(2) . . ?
O1 Fe4 O5 96.72(17) . 7_566 ?
O7 Fe4 O5 92.10(19) . 7_566 ?
O10 Fe4 O5 167.2(2) . 7_566 ?
O1 Fe4 O19 165.4(2) . 7_566 ?
O7 Fe4 O19 96.0(2) . 7_566 ?
O10 Fe4 O19 82.1(2) . 7_566 ?
O5 Fe4 O19 85.11(18) 7_566 7_566 ?
O1 Fe4 O4 79.78(18) . . ?
O7 Fe4 O4 173.26(18) . . ?
O10 Fe4 O4 96.9(2) . . ?
O5 Fe4 O4 81.69(16) 7_566 . ?
O19 Fe4 O4 86.1(2) 7_566 . ?
O2 Fe5 O9 100.0(2) . . ?
O2 Fe5 O12 95.79(18) . . ?
O9 Fe5 O12 90.8(2) . . ?
O2 Fe5 O18 168.7(2) . . ?
O9 Fe5 O18 91.3(2) . . ?
O12 Fe5 O18 84.2(2) . . ?
O2 Fe5 O4 95.93(17) . 7_566 ?
O9 Fe5 O4 91.68(19) . 7_566 ?
O12 Fe5 O4 167.4(2) . 7_566 ?
O18 Fe5 O4 83.43(18) . 7_566 ?
O2 Fe5 O5 79.10(17) . . ?
O9 Fe5 O5 173.04(19) . . ?
O12 Fe5 O5 96.13(19) . . ?
O18 Fe5 O5 89.64(19) . . ?
O4 Fe5 O5 81.58(16) 7_566 . ?
O16 Na1 O14 105.14(19) . . ?
O16 Na1 O8 137.7(2) . 7_566 ?
O14 Na1 O8 81.65(18) . 7_566 ?
O16 Na1 N2 110.4(3) . . ?
O14 Na1 N2 111.7(3) . . ?
O8 Na1 N2 105.1(3) 7_566 . ?
O16 Na1 O6 82.41(18) . 7_566 ?
O14 Na1 O6 137.9(2) . 7_566 ?
O8 Na1 O6 67.22(18) 7_566 7_566 ?
N2 Na1 O6 103.6(3) . 7_566 ?
O16 Na1 O3 71.96(17) . 7_566 ?
O14 Na1 O3 72.84(16) . 7_566 ?
O8 Na1 O3 70.46(16) 7_566 7_566 ?
N2 Na1 O3 173.5(3) . 7_566 ?
O6 Na1 O3 70.45(16) 7_566 7_566 ?
Fe1 O1 Fe4 130.5(2) . . ?
Fe1 O1 Fe2 126.3(2) . . ?
Fe4 O1 Fe2 99.92(18) . . ?
Fe1 O2 Fe5 129.1(2) . . ?
Fe1 O2 Fe3 127.2(2) . . ?
Fe5 O2 Fe3 100.5(2) . . ?
Fe1 O3 Fe3 129.9(2) . 7_566 ?
Fe1 O3 Fe2 128.7(2) . 7_566 ?
Fe3 O3 Fe2 97.91(16) 7_566 7_566 ?
Fe1 O3 Na1 93.15(17) . 7_566 ?
Fe3 O3 Na1 98.04(19) 7_566 7_566 ?
Fe2 O3 Na1 97.78(17) 7_566 7_566 ?
Fe2 O4 Fe5 131.1(2) . 7_566 ?
Fe2 O4 Fe4 91.88(17) . . ?
Fe5 O4 Fe4 97.34(19) 7_566 . ?
Fe3 O5 Fe4 129.9(2) . 7_566 ?
Fe3 O5 Fe5 92.23(17) . . ?
Fe4 O5 Fe5 97.19(18) 7_566 . ?
C1 O6 Fe1 134.3(5) . . ?
C1 O6 Na1 132.5(5) . 7_566 ?
Fe1 O6 Na1 87.11(19) . 7_566 ?
C1 O7 Fe4 128.6(5) . . ?
C5 O8 Fe1 136.1(5) . . ?
C5 O8 Na1 128.9(5) . 7_566 ?
Fe1 O8 Na1 87.84(17) . 7_566 ?
C5 O9 Fe5 127.1(5) . . ?
C9 O10 Fe4 124.7(5) . . ?
C9 O11 Fe2 129.9(5) . . ?
C13 O12 Fe5 124.7(5) . . ?
C13 O13 Fe3 130.1(5) . . ?
C17 O14 Fe2 123.2(5) . . ?
C17 O14 Na1 135.3(5) . . ?
Fe2 O14 Na1 96.55(19) . . ?
C21 O16 Fe3 125.3(5) . . ?
C21 O16 Na1 130.9(5) . . ?
Fe3 O16 Na1 97.8(2) . . ?
C25 O18 Fe5 128.4(5) . . ?
C25 O19 Fe4 127.6(6) . 7_566 ?
C29 O20 Fe3 130.5(5) . . ?
C29 O20 Fe2 130.5(5) . . ?
Fe3 O20 Fe2 96.06(18) . . ?
C34A N1 C30A 118.5(15) . . ?
C34 N1 C30 113.4(8) . . ?
C34A N1 Fe1 117.1(12) . . ?
C30A N1 Fe1 124.4(10) . . ?
C34 N1 Fe1 123.4(6) . . ?
C30 N1 Fe1 123.2(7) . . ?
C35 N2 Na1 164.7(12) . . ?
O6 C1 O7 126.1(8) . . ?
O6 C1 C2 115.7(8) . . ?
O7 C1 C2 118.2(8) . . ?
C3 C2 C4 118.3(12) . . ?
C3 C2 C1 113.1(12) . . ?
C4 C2 C1 114.8(12) . . ?
O8 C5 O9 125.4(7) . . ?
O8 C5 C6 117.1(8) . . ?
O9 C5 C6 117.5(7) . . ?
C7 C6 C8 113.2(9) . . ?
C7 C6 C5 111.7(8) . . ?
C8 C6 C5 114.0(8) . . ?
O11 C9 O10 126.0(7) . . ?
O11 C9 C10 120.6(8) . . ?
O10 C9 C10 113.3(8) . . ?
C11A C10 C9 110.0(12) . . ?
C9 C10 C12 108.6(9) . . ?
C9 C10 C11 107.7(8) . . ?
C12 C10 C11 104.8(11) . . ?
C11A C10 C12A 107.3(14) . . ?
C9 C10 C12A 107.5(10) . . ?
O12 C13 O13 125.9(7) . . ?
O12 C13 C14 116.5(7) . . ?
O13 C13 C14 117.6(7) . . ?
C15 C14 C16 112.2(9) . . ?
C15 C14 C13 112.1(9) . . ?
C16 C14 C13 111.8(7) . . ?
O15 C17 O14 124.3(8) . . ?
O15 C17 C18 120.0(8) . . ?
O14 C17 C18 115.5(8) . . ?
C20 C18 C19 115.6(10) . . ?
C20 C18 C17 116.4(9) . . ?
C19 C18 C17 110.3(10) . . ?
O17 C21 O16 125.7(8) . . ?
O17 C21 C22 118.9(9) . . ?
O16 C21 C22 115.4(8) . . ?
C23 C22 C24 111.1(9) . . ?
C23 C22 C21 112.5(9) . . ?
C24 C22 C21 114.6(9) . . ?
O18 C25 O19 126.8(8) . . ?
O18 C25 C26 118.3(8) . . ?
O19 C25 C26 114.8(8) . . ?
C27 C26 C28 119.3(13) . . ?
C28A C26 C27A 112(2) . . ?
C27 C26 C25 114.3(9) . . ?
C28 C26 C25 109.3(9) . . ?
C28A C26 C25 108.8(11) . . ?
C27A C26 C25 105.8(11) . . ?
N1 C30 C31 124.2(11) . . ?
C32 C31 C30 121.0(11) . . ?
C31 C32 C33 115.3(9) . . ?
C31A C32 C33A 113.7(16) . . ?
C31A C32 C32 124.7(12) . 2 ?
C31 C32 C32 123.6(10) . 2 ?
C33 C32 C32 121.1(11) . 2 ?
C33A C32 C32 121.6(12) . 2 ?
C32 C33 C34 119.7(12) . . ?
N1 C34 C33 126.1(11) . . ?
N1 C30A C31A 123.8(18) . . ?
C32 C31A C30A 121(2) . . ?
C34A C33A C32 121(2) . . ?
N1 C34A C33A 122(2) . . ?
N2 C35 C36 179.1(14) . . ?
C2M O2M O2M 165(5) . 5_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O15 0.98 1.80 2.616(7) 138.4 .
O5 H5 O17 0.98 1.84 2.648(7) 137.5 .

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.098



