# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2309009'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray and Chanreingam Long'
;Indian Institute of technology Guwahati
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_SHELXL_version_number           2018/3
_chemical_formula_moiety         'C22 H26 Fe Li N2 O10'
_chemical_formula_sum            'C22 H26 Fe Li N2 O10'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         541.24

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration syn

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

_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.
;

_cell_length_a                   7.6475(5)
_cell_length_b                   17.5134(11)
_cell_length_c                   19.0088(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2545.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54568
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5231
_reflns_number_gt                4955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0389P)²+0.6996P] 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_abs_structure_details 
;
 Flack x determined using 2068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(4)
_refine_ls_number_reflns         5231
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
Fe1A Fe 0.13604(5) 0.13793(2) -0.23493(2) 0.02834(11) Uani 1 1 d . . . . .
O2B O 0.2851(3) 0.04352(11) -0.22600(12) 0.0361(5) Uani 1 1 d . . . . .
O1A O 0.2619(3) 0.18080(12) -0.31261(10) 0.0336(5) Uani 1 1 d . . . . .
O1B O 0.2821(3) 0.20134(12) -0.17604(11) 0.0371(5) Uani 1 1 d . . . . .
O4B O -0.0756(3) -0.06523(13) -0.21612(13) 0.0461(6) Uani 1 1 d . . . . .
H4B H 0.012825 -0.068802 -0.240283 0.069 Uiso 1 1 calc R U . . .
O2A O -0.0763(3) 0.20572(11) -0.23462(13) 0.0413(5) Uani 1 1 d . . . . .
O3A O -0.3384(3) 0.23203(13) -0.27698(15) 0.0510(6) Uani 1 1 d . . . . .
O3B O 0.3538(4) -0.06063(14) -0.16636(15) 0.0612(7) Uani 1 1 d . . . . .
N1B N 0.0201(3) 0.08084(14) -0.14353(13) 0.0341(6) Uani 1 1 d . . . . .
H1B H -0.104693 0.073439 -0.153051 0.041 Uiso 1 1 calc R U . . .
N1A N -0.0330(3) 0.07848(13) -0.30835(13) 0.0299(5) Uani 1 1 d . . . . .
H1A H -0.074825 0.032705 -0.283937 0.036 Uiso 1 1 calc R U . . .
O4A O -0.3602(3) 0.05322(16) -0.24802(15) 0.0608(7) Uani 1 1 d . . . . .
H4A H -0.277832 0.017986 -0.241567 0.073 Uiso 1 1 d R U . . .
C8A C -0.1901(4) 0.12415(16) -0.32571(16) 0.0325(6) Uani 1 1 d . . . . .
H8A H -0.178985 0.143174 -0.373989 0.039 Uiso 1 1 calc R U . . .
C1B C 0.3364(4) 0.18372(16) -0.11079(15) 0.0350(6) Uani 1 1 d . . . . .
C1A C 0.2418(4) 0.17451(17) -0.38282(15) 0.0309(6) Uani 1 1 d . . . . .
C11B C 0.2592(4) -0.00561(16) -0.17644(17) 0.0349(6) Uani 1 1 d . . . . .
C8B C 0.0992(4) 0.00462(16) -0.13072(17) 0.0346(7) Uani 1 1 d . . . . .
H8B H 0.136619 0.002579 -0.081449 0.042 Uiso 1 1 calc R U . . .
C9A C -0.3572(5) 0.0776(2) -0.31999(19) 0.0461(8) Uani 1 1 d . . . . .
H9A H -0.457309 0.111331 -0.328350 0.055 Uiso 1 1 calc R U . . .
C6A C 0.1466(4) 0.11509(16) -0.41362(15) 0.0328(6) Uani 1 1 d . . . . .
C7A C 0.0694(4) 0.05119(17) -0.37016(17) 0.0375(7) Uani 1 1 d . . . . .
H7AA H -0.006150 0.020581 -0.399892 0.045 Uiso 1 1 calc R U . . .
H7AB H 0.163400 0.018583 -0.353674 0.045 Uiso 1 1 calc R U . . .
C11A C -0.2049(4) 0.19239(16) -0.27574(18) 0.0369(7) Uani 1 1 d . . . . .
C5A C 0.1327(5) 0.11294(19) -0.48677(17) 0.0427(7) Uani 1 1 d . . . . .
H5A H 0.067520 0.074292 -0.507696 0.051 Uiso 1 1 calc R U . . .
C6B C 0.2243(4) 0.14849(17) -0.06267(16) 0.0393(7) Uani 1 1 d . . . . .
C9B C -0.0277(5) -0.06146(19) -0.14340(18) 0.0432(8) Uani 1 1 d . . . . .
H9B H 0.031209 -0.109210 -0.130754 0.052 Uiso 1 1 calc R U . . .
C2B C 0.5084(5) 0.2007(2) -0.09057(18) 0.0474(8) Uani 1 1 d . . . . .
H2B H 0.583922 0.223838 -0.122414 0.057 Uiso 1 1 calc R U . . .
C3B C 0.5663(6) 0.1832(2) -0.02358(19) 0.0556(9) Uani 1 1 d . . . . .
H3B H 0.680406 0.195044 -0.010636 0.067 Uiso 1 1 calc R U . . .
C7B C 0.0366(4) 0.1335(2) -0.08150(17) 0.0434(7) Uani 1 1 d . . . . .
H7BA H -0.020465 0.181595 -0.092296 0.052 Uiso 1 1 calc R U . . .
H7BB H -0.022600 0.111120 -0.041378 0.052 Uiso 1 1 calc R U . . .
C3A C 0.3100(5) 0.2236(2) -0.49815(18) 0.0505(9) Uani 1 1 d . . . . .
H3A H 0.366462 0.259458 -0.526256 0.061 Uiso 1 1 calc R U . . .
C5B C 0.2878(6) 0.1317(2) 0.00454(17) 0.0527(9) Uani 1 1 d . . . . .
H5B H 0.213853 0.108486 0.036968 0.063 Uiso 1 1 calc R U . . .
C4A C 0.2129(5) 0.1665(2) -0.52880(17) 0.0487(8) Uani 1 1 d . . . . .
H4AA H 0.201608 0.164094 -0.577459 0.058 Uiso 1 1 calc R U . . .
C4B C 0.4571(6) 0.1486(2) 0.02404(19) 0.0588(10) Uani 1 1 d . . . . .
H4BA H 0.496829 0.136597 0.068948 0.071 Uiso 1 1 calc R U . . .
C2A C 0.3241(4) 0.22808(18) -0.42580(16) 0.0408(7) Uani 1 1 d . . . . .
H2A H 0.389186 0.267197 -0.405556 0.049 Uiso 1 1 calc R U . . .
C10A C -0.3712(7) 0.0092(3) -0.3686(3) 0.0817(15) Uani 1 1 d . . . . .
H10A H -0.276473 -0.025314 -0.359341 0.122 Uiso 1 1 calc R U . . .
H10B H -0.365581 0.026067 -0.416571 0.122 Uiso 1 1 calc R U . . .
H10C H -0.480412 -0.016348 -0.360535 0.122 Uiso 1 1 calc R U . . .
C10B C -0.1930(6) -0.0549(3) -0.1000(2) 0.0686(12) Uani 1 1 d . . . . .
H10D H -0.255851 -0.009820 -0.113627 0.103 Uiso 1 1 calc R U . . .
H10E H -0.163035 -0.051728 -0.051047 0.103 Uiso 1 1 calc R U . . .
H10F H -0.264953 -0.099021 -0.107807 0.103 Uiso 1 1 calc R U . . .
O1O O 0.3996(3) 0.35653(12) -0.26162(15) 0.0562(6) Uani 1 1 d . . . . .
O2O O -0.1588(4) 0.36134(15) -0.20142(15) 0.0670(8) Uani 1 1 d . . . . .
Li Li 0.4186(7) 0.2487(3) -0.2563(3) 0.0354(11) 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
Fe1A O1A 1.9159(19) . ?
Fe1A O1B 1.932(2) . ?
Fe1A O2A 2.012(2) . ?
Fe1A O2B 2.015(2) . ?
Fe1A N1A 2.169(2) . ?
Fe1A N1B 2.192(3) . ?
Fe1A Li 2.932(5) . ?
O2B C11B 1.291(4) . ?
O1A C1A 1.348(3) . ?
O1A Li 1.998(5) . ?
O1B C1B 1.344(4) . ?
O1B Li 2.027(5) . ?
O4B C9B 1.432(4) . ?
O4B H4B 0.8200 . ?
O2A C11A 1.278(4) . ?
O3A C11A 1.235(4) . ?
O3A Li 1.921(6) 1_455 ?
O3B C11B 1.220(4) . ?
N1B C8B 1.485(4) . ?
N1B C7B 1.503(4) . ?
N1B H1B 0.9800 . ?
N1A C8A 1.481(4) . ?
N1A C7A 1.491(4) . ?
N1A H1A 0.9800 . ?
O4A C9A 1.433(4) . ?
O4A H4A 0.8900 . ?
C8A C9A 1.520(4) . ?
C8A C11A 1.531(4) . ?
C8A H8A 0.9800 . ?
C1B C6B 1.397(4) . ?
C1B C2B 1.402(5) . ?
C1A C2A 1.394(4) . ?
C1A C6A 1.399(4) . ?
C11B C8B 1.512(4) . ?
C8B C9B 1.530(4) . ?
C8B H8B 0.9800 . ?
C9A C10A 1.516(5) . ?
C9A H9A 0.9800 . ?
C6A C5A 1.395(4) . ?
C6A C7A 1.511(4) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C5A C4A 1.377(5) . ?
C5A H5A 0.9300 . ?
C6B C5B 1.398(5) . ?
C6B C7B 1.502(5) . ?
C9B C10B 1.514(5) . ?
C9B H9B 0.9800 . ?
C2B C3B 1.383(5) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.373(6) . ?
C3B H3B 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C3A C4A 1.376(5) . ?
C3A C2A 1.382(5) . ?
C3A H3A 0.9300 . ?
C5B C4B 1.379(6) . ?
C5B H5B 0.9300 . ?
C4A H4AA 0.9300 . ?
C4B H4BA 0.9300 . ?
C2A H2A 0.9300 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
O1O Li 1.897(5) . ?

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
O1A Fe1A O1B 86.03(9) . . ?
O1A Fe1A O2A 100.17(9) . . ?
O1B Fe1A O2A 97.22(9) . . ?
O1A Fe1A O2B 95.87(9) . . ?
O1B Fe1A O2B 95.50(9) . . ?
O2A Fe1A O2B 160.13(8) . . ?
O1A Fe1A N1A 89.52(9) . . ?
O1B Fe1A N1A 173.36(9) . . ?
O2A Fe1A N1A 78.70(9) . . ?
O2B Fe1A N1A 89.85(9) . . ?
O1A Fe1A N1B 173.16(9) . . ?
O1B Fe1A N1B 92.11(9) . . ?
O2A Fe1A N1B 86.58(10) . . ?
O2B Fe1A N1B 77.74(9) . . ?
N1A Fe1A N1B 92.87(10) . . ?
O1A Fe1A Li 42.57(12) . . ?
O1B Fe1A Li 43.46(12) . . ?
O2A Fe1A Li 101.83(12) . . ?
O2B Fe1A Li 97.91(11) . . ?
N1A Fe1A Li 131.88(12) . . ?
N1B Fe1A Li 135.22(12) . . ?
C11B O2B Fe1A 121.45(19) . . ?
C1A O1A Fe1A 132.36(18) . . ?
C1A O1A Li 130.3(2) . . ?
Fe1A O1A Li 97.00(17) . . ?
C1B O1B Fe1A 125.55(18) . . ?
C1B O1B Li 129.0(2) . . ?
Fe1A O1B Li 95.55(17) . . ?
C9B O4B H4B 109.5 . . ?
C11A O2A Fe1A 120.77(19) . . ?
C11A O3A Li 151.8(3) . 1_455 ?
C8B N1B C7B 112.9(2) . . ?
C8B N1B Fe1A 112.04(18) . . ?
C7B N1B Fe1A 107.93(18) . . ?
C8B N1B H1B 107.9 . . ?
C7B N1B H1B 107.9 . . ?
Fe1A N1B H1B 107.9 . . ?
C8A N1A C7A 115.1(2) . . ?
C8A N1A Fe1A 111.57(17) . . ?
C7A N1A Fe1A 110.37(18) . . ?
C8A N1A H1A 106.4 . . ?
C7A N1A H1A 106.4 . . ?
Fe1A N1A H1A 106.4 . . ?
C9A O4A H4A 109.1 . . ?
N1A C8A C9A 112.1(2) . . ?
N1A C8A C11A 110.1(2) . . ?
C9A C8A C11A 108.2(2) . . ?
N1A C8A H8A 108.8 . . ?
C9A C8A H8A 108.8 . . ?
C11A C8A H8A 108.8 . . ?
O1B C1B C6B 121.0(3) . . ?
O1B C1B C2B 119.6(3) . . ?
C6B C1B C2B 119.3(3) . . ?
O1A C1A C2A 118.3(3) . . ?
O1A C1A C6A 122.3(3) . . ?
C2A C1A C6A 119.4(3) . . ?
O3B C11B O2B 123.4(3) . . ?
O3B C11B C8B 118.9(3) . . ?
O2B C11B C8B 117.7(3) . . ?
N1B C8B C11B 110.0(2) . . ?
N1B C8B C9B 113.3(3) . . ?
C11B C8B C9B 109.5(3) . . ?
N1B C8B H8B 108.0 . . ?
C11B C8B H8B 108.0 . . ?
C9B C8B H8B 108.0 . . ?
O4A C9A C10A 110.2(3) . . ?
O4A C9A C8A 104.0(3) . . ?
C10A C9A C8A 116.1(3) . . ?
O4A C9A H9A 108.8 . . ?
C10A C9A H9A 108.8 . . ?
C8A C9A H9A 108.8 . . ?
C5A C6A C1A 118.5(3) . . ?
C5A C6A C7A 119.7(3) . . ?
C1A C6A C7A 121.7(3) . . ?
N1A C7A C6A 113.5(2) . . ?
N1A C7A H7AA 108.9 . . ?
C6A C7A H7AA 108.9 . . ?
N1A C7A H7AB 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
O3A C11A O2A 123.0(3) . . ?
O3A C11A C8A 119.2(3) . . ?
O2A C11A C8A 117.7(2) . . ?
C4A C5A C6A 121.8(3) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C1B C6B C5B 118.6(3) . . ?
C1B C6B C7B 120.5(3) . . ?
C5B C6B C7B 120.9(3) . . ?
O4B C9B C10B 108.4(3) . . ?
O4B C9B C8B 110.5(3) . . ?
C10B C9B C8B 112.7(3) . . ?
O4B C9B H9B 108.4 . . ?
C10B C9B H9B 108.4 . . ?
C8B C9B H9B 108.4 . . ?
C3B C2B C1B 120.4(4) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C4B C3B C2B 120.7(4) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C6B C7B N1B 112.0(2) . . ?
C6B C7B H7BA 109.2 . . ?
N1B C7B H7BA 109.2 . . ?
C6B C7B H7BB 109.2 . . ?
N1B C7B H7BB 109.2 . . ?
H7BA C7B H7BB 107.9 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C4B C5B C6B 121.8(3) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C3A C4A C5A 119.4(3) . . ?
C3A C4A H4AA 120.3 . . ?
C5A C4A H4AA 120.3 . . ?
C3B C4B C5B 119.3(3) . . ?
C3B C4B H4BA 120.4 . . ?
C5B C4B H4BA 120.4 . . ?
C3A C2A C1A 120.7(3) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O1O Li O3A 102.4(3) . 1_655 ?
O1O Li O1A 121.2(3) . . ?
O3A Li O1A 112.4(3) 1_655 . ?
O1O Li O1B 114.1(3) . . ?
O3A Li O1B 126.2(3) 1_655 . ?
O1A Li O1B 81.41(19) . . ?
O1O Li Fe1A 127.5(2) . . ?
O3A Li Fe1A 129.8(2) 1_655 . ?
O1A Li Fe1A 40.43(11) . . ?
O1B Li Fe1A 40.99(11) . . ?

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
C7A N1A C8A C9A 101.5(3) . . . . ?
Fe1A N1A C8A C9A -131.8(2) . . . . ?
C7A N1A C8A C11A -138.0(2) . . . . ?
Fe1A N1A C8A C11A -11.3(3) . . . . ?
Fe1A O1B C1B C6B -40.6(4) . . . . ?
Li O1B C1B C6B -177.7(3) . . . . ?
Fe1A O1B C1B C2B 139.2(3) . . . . ?
Li O1B C1B C2B 2.1(5) . . . . ?
Fe1A O1A C1A C2A 163.2(2) . . . . ?
Li O1A C1A C2A -8.7(4) . . . . ?
Fe1A O1A C1A C6A -18.9(4) . . . . ?
Li O1A C1A C6A 169.3(3) . . . . ?
Fe1A O2B C11B O3B -174.8(3) . . . . ?
Fe1A O2B C11B C8B 7.6(4) . . . . ?
C7B N1B C8B C11B -111.9(3) . . . . ?
Fe1A N1B C8B C11B 10.2(3) . . . . ?
C7B N1B C8B C9B 125.2(3) . . . . ?
Fe1A N1B C8B C9B -112.7(2) . . . . ?
O3B C11B C8B N1B 170.6(3) . . . . ?
O2B C11B C8B N1B -11.7(4) . . . . ?
O3B C11B C8B C9B -64.3(4) . . . . ?
O2B C11B C8B C9B 113.4(3) . . . . ?
N1A C8A C9A O4A 59.8(3) . . . . ?
C11A C8A C9A O4A -61.8(3) . . . . ?
N1A C8A C9A C10A -61.3(4) . . . . ?
C11A C8A C9A C10A 177.1(3) . . . . ?
O1A C1A C6A C5A -179.9(3) . . . . ?
C2A C1A C6A C5A -2.0(4) . . . . ?
O1A C1A C6A C7A -3.9(4) . . . . ?
C2A C1A C6A C7A 174.0(3) . . . . ?
C8A N1A C7A C6A 63.2(3) . . . . ?
Fe1A N1A C7A C6A -64.1(3) . . . . ?
C5A C6A C7A N1A -134.3(3) . . . . ?
C1A C6A C7A N1A 49.7(4) . . . . ?
Li O3A C11A O2A -106.3(6) 1_455 . . . ?
Li O3A C11A C8A 74.1(7) 1_455 . . . ?
Fe1A O2A C11A O3A 179.4(2) . . . . ?
Fe1A O2A C11A C8A -1.0(4) . . . . ?
N1A C8A C11A O3A -171.8(3) . . . . ?
C9A C8A C11A O3A -48.9(4) . . . . ?
N1A C8A C11A O2A 8.6(4) . . . . ?
C9A C8A C11A O2A 131.4(3) . . . . ?
C1A C6A C5A C4A 1.4(5) . . . . ?
C7A C6A C5A C4A -174.7(3) . . . . ?
O1B C1B C6B C5B -179.8(3) . . . . ?
C2B C1B C6B C5B 0.3(5) . . . . ?
O1B C1B C6B C7B -3.5(4) . . . . ?
C2B C1B C6B C7B 176.6(3) . . . . ?
N1B C8B C9B O4B 65.3(3) . . . . ?
C11B C8B C9B O4B -57.9(3) . . . . ?
N1B C8B C9B C10B -56.2(4) . . . . ?
C11B C8B C9B C10B -179.3(3) . . . . ?
O1B C1B C2B C3B 179.8(3) . . . . ?
C6B C1B C2B C3B -0.4(5) . . . . ?
C1B C2B C3B C4B 0.4(6) . . . . ?
C1B C6B C7B N1B 61.6(4) . . . . ?
C5B C6B C7B N1B -122.3(3) . . . . ?
C8B N1B C7B C6B 60.8(4) . . . . ?
Fe1A N1B C7B C6B -63.6(3) . . . . ?
C1B C6B C5B C4B -0.3(5) . . . . ?
C7B C6B C5B C4B -176.6(4) . . . . ?
C2A C3A C4A C5A -1.2(6) . . . . ?
C6A C5A C4A C3A 0.2(5) . . . . ?
C2B C3B C4B C5B -0.4(6) . . . . ?
C6B C5B C4B C3B 0.4(6) . . . . ?
C4A C3A C2A C1A 0.6(5) . . . . ?
O1A C1A C2A C3A 179.0(3) . . . . ?
C6A C1A C2A C3A 1.0(5) . . . . ?

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
_geom_hbond_publ_flag
O4B H4B O2O 0.82 1.99 2.706(4) 145.1 4_544 yes
N1A H1A O4B 0.98 2.15 3.085(3) 159.9 . yes
O4A H4A O4B 0.89 2.18 3.067(4) 175.0 . yes
C9A H9A O1A 0.98 2.49 3.431(4) 161.9 1_455 yes
C7A H7AB O2B 0.97 2.64 3.201(4) 117.5 . yes

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2309010'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray and Chanreingam Long'
;Indian Institute of technology Guwahati
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_SHELXL_version_number           2018/3
_chemical_name_systematic        FeNa
_chemical_name_common            FeNa
_chemical_formula_moiety         ' C46 H60 Fe2 N4 Na2 O20, 3(C H4 O) '
_chemical_formula_sum            'C49 H72 Fe2 N4 Na2 O23'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation method'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1242.78

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration syn

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

_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.
;

_cell_length_a                   14.0394(4)
_cell_length_b                   17.8936(5)
_cell_length_c                   23.9512(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6016.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6941
_cell_measurement_theta_min      2.6480
_cell_measurement_theta_max      28.1770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'SuperNova, Single source at offset/far, Eos'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18441
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         28.654
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_reflns_number_total             12145
_reflns_number_gt                9946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_max     0.659
_reflns_Friedel_fraction_full    0.824

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0847P)²] 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_abs_structure_details 
;
 Flack x determined using 3305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_number_reflns         12145
_refine_ls_number_parameters     743
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_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
Fe2 Fe 0.18522(4) 0.72046(3) 0.59889(2) 0.02438(14) Uani 1 1 d . . . . .
Fe1 Fe 0.67906(4) 0.69247(3) 0.73437(2) 0.02523(14) Uani 1 1 d . . . . .
Na2 Na 0.10390(15) 0.77710(13) 0.47687(7) 0.0455(5) Uani 1 1 d D . . . .
Na1 Na 0.43942(14) 0.69239(13) 0.61466(8) 0.0481(5) Uani 1 1 d . . . . .
O1A O 0.7083(2) 0.77291(18) 0.68372(12) 0.0349(7) Uani 1 1 d . . . . .
O2B O 0.5526(2) 0.67443(17) 0.69713(12) 0.0305(7) Uani 1 1 d . . . . .
O1C O 0.1997(2) 0.80946(17) 0.55613(11) 0.0330(7) Uani 1 1 d . . . . .
O2C O 0.2945(2) 0.73322(19) 0.65099(12) 0.0335(7) Uani 1 1 d . . . . .
O2D O 0.0635(2) 0.69957(19) 0.55790(12) 0.0367(8) Uani 1 1 d . . . . .
O4B O 0.4486(2) 0.70531(19) 0.81481(13) 0.0374(8) Uani 1 1 d . . . . .
H4B H 0.418678 0.725538 0.789592 0.056 Uiso 1 1 calc R U . . .
O2A O 0.7952(2) 0.6995(2) 0.78477(12) 0.0372(8) Uani 1 1 d . . . . .
O3B O 0.4312(2) 0.5969(2) 0.68474(13) 0.0399(8) Uani 1 1 d . . . . .
O1B O 0.7442(2) 0.61974(17) 0.69073(12) 0.0330(7) Uani 1 1 d . . . . .
O1D O 0.2642(3) 0.65776(18) 0.55248(13) 0.0402(8) Uani 1 1 d . . . . .
O3E O 0.0553(3) 0.7069(2) 0.39542(15) 0.0526(10) Uani 1 1 d . . . . .
O3A O 0.8625(2) 0.7408(2) 0.86232(14) 0.0455(9) Uani 1 1 d . . . . .
N1A N 0.6329(2) 0.7753(2) 0.79608(13) 0.0263(7) Uani 1 1 d . . . . .
H1A H 0.577495 0.753990 0.815215 0.032 Uiso 1 1 calc R U . . .
O3D O -0.0711(2) 0.6359(2) 0.54872(14) 0.0472(9) Uani 1 1 d . . . . .
N1C N 0.1176(2) 0.7849(2) 0.66598(14) 0.0269(7) Uani 1 1 d . . . . .
H1C H 0.068936 0.752694 0.682716 0.032 Uiso 1 1 calc R U . . .
O2E O 0.0521(3) 0.8922(2) 0.43420(16) 0.0562(10) Uani 1 1 d . . . . .
O4C O 0.1400(3) 0.6962(2) 0.76191(13) 0.0455(9) Uani 1 1 d . . . . .
H4C H 0.103607 0.681469 0.786315 0.068 Uiso 1 1 calc R U . . .
O3C O 0.3511(3) 0.7751(2) 0.73095(16) 0.0527(10) Uani 1 1 d . . . . .
N1D N 0.1311(2) 0.6204(2) 0.64258(14) 0.0257(8) Uani 1 1 d . . . . .
H1D H 0.125900 0.632570 0.682347 0.031 Uiso 1 1 calc R U . . .
O1E O 0.4232(3) 0.7282(3) 0.51638(18) 0.0661(12) Uani 1 1 d . . . . .
O4A O 0.6455(3) 0.6961(2) 0.90014(13) 0.0468(9) Uani 1 1 d . . . . .
H4A H 0.617718 0.686499 0.929380 0.070 Uiso 1 1 calc R U . . .
O4D O -0.0484(3) 0.6784(2) 0.68445(17) 0.0519(10) Uani 1 1 d . . . . .
H4D H -0.086120 0.681679 0.710465 0.078 Uiso 1 1 calc R U . . .
O1 O 0.0224(3) 0.6455(3) 0.84622(18) 0.0684(13) Uani 1 1 d . . . . .
H1 H -0.025654 0.671553 0.847709 0.103 Uiso 1 1 calc R U . . .
O6E O 0.8968(4) 0.7617(3) 0.97527(17) 0.0704(13) Uani 1 1 d . . . . .
H6E H 0.880116 0.756276 0.942721 0.106 Uiso 1 1 calc R U . . .
C5A C 0.7306(3) 0.8443(2) 0.69638(17) 0.0273(9) Uani 1 1 d . . . . .
N1B N 0.6134(3) 0.6058(2) 0.78854(14) 0.0303(8) Uani 1 1 d . . . . .
H1B H 0.614543 0.623219 0.827330 0.036 Uiso 1 1 calc R U . . .
C11B C 0.4966(3) 0.6208(3) 0.71281(17) 0.0289(9) Uani 1 1 d . . . . .
C11E C 0.0055(3) 0.6479(3) 0.57259(18) 0.0321(10) Uani 1 1 d . . . . .
O4E O 0.2469(3) 0.7866(3) 0.42525(15) 0.0693(14) Uani 1 1 d D . . . .
C8C C 0.1876(3) 0.8021(2) 0.71033(16) 0.0299(9) Uani 1 1 d . . . . .
H8C H 0.195312 0.856491 0.711954 0.036 Uiso 1 1 calc R U . . .
C11A C 0.7947(3) 0.7394(3) 0.82907(17) 0.0311(10) Uani 1 1 d . . . . .
C7A C 0.5992(3) 0.8449(3) 0.76777(19) 0.0330(10) Uani 1 1 d . . . . .
H7AA H 0.573188 0.878830 0.795436 0.040 Uiso 1 1 calc R U . . .
H7AB H 0.548761 0.832412 0.741740 0.040 Uiso 1 1 calc R U . . .
C11C C 0.2850(3) 0.7678(2) 0.69752(18) 0.0302(9) Uani 1 1 d . . . . .
C4A C 0.8057(3) 0.8796(3) 0.66819(19) 0.0367(10) Uani 1 1 d . . . . .
H4AA H 0.841373 0.853117 0.642129 0.044 Uiso 1 1 calc R U . . .
C6B C 0.6762(3) 0.5064(2) 0.72513(19) 0.0341(10) Uani 1 1 d . . . . .
C3A C 0.8270(4) 0.9543(3) 0.6791(2) 0.0443(12) Uani 1 1 d . . . . .
H3A H 0.876414 0.977854 0.660215 0.053 Uiso 1 1 calc R U . . .
C9D C -0.0431(3) 0.6028(3) 0.6664(2) 0.0393(11) Uani 1 1 d . . . . .
H9D H -0.103858 0.589668 0.648779 0.047 Uiso 1 1 calc R U . . .
C6A C 0.6788(3) 0.8834(2) 0.73674(16) 0.0280(8) Uani 1 1 d . . . . .
C8A C 0.7068(3) 0.7882(3) 0.83960(16) 0.0300(10) Uani 1 1 d . . . . .
H8A H 0.726636 0.840675 0.837365 0.036 Uiso 1 1 calc R U . . .
C1A C 0.7010(4) 0.9584(3) 0.7468(2) 0.0378(11) Uani 1 1 d . . . . .
H1AA H 0.666272 0.985402 0.773074 0.045 Uiso 1 1 calc R U . . .
C9C C 0.1541(4) 0.7754(3) 0.76782(19) 0.0431(12) Uani 1 1 d . . . . .
H9C H 0.204664 0.784369 0.795199 0.052 Uiso 1 1 calc R U . . .
C4B C 0.7238(4) 0.5185(3) 0.6285(2) 0.0407(12) Uani 1 1 d . . . . .
H4BA H 0.750597 0.546036 0.599521 0.049 Uiso 1 1 calc R U . . .
C9B C 0.4377(4) 0.6261(3) 0.81077(19) 0.0393(12) Uani 1 1 d . . . . .
H9B H 0.374687 0.615835 0.794996 0.047 Uiso 1 1 calc R U . . .
C5B C 0.7151(3) 0.5498(2) 0.68180(19) 0.0300(10) Uani 1 1 d . . . . .
C8D C 0.0343(3) 0.5990(3) 0.62231(18) 0.0299(9) Uani 1 1 d . . . . .
H8D H 0.037686 0.547189 0.609108 0.036 Uiso 1 1 calc R U . . .
C2A C 0.7744(4) 0.9927(3) 0.7179(2) 0.0469(13) Uani 1 1 d . . . . .
H2A H 0.788327 1.042623 0.724975 0.056 Uiso 1 1 calc R U . . .
C3C C 0.2472(5) 1.0096(3) 0.5591(2) 0.0517(15) Uani 1 1 d . . . . .
H3C H 0.285852 1.044328 0.541133 0.062 Uiso 1 1 calc R U . . .
C1B C 0.6454(4) 0.4345(3) 0.7144(3) 0.0489(14) Uani 1 1 d . . . . .
H1BA H 0.618929 0.406190 0.743029 0.059 Uiso 1 1 calc R U . . .
C8B C 0.5127(3) 0.5916(3) 0.77181(17) 0.0302(9) Uani 1 1 d . . . . .
H8B H 0.502749 0.537405 0.771344 0.036 Uiso 1 1 calc R U . . .
C9A C 0.6690(3) 0.7739(3) 0.89878(17) 0.0357(10) Uani 1 1 d . . . . .
H9A H 0.720984 0.782796 0.925303 0.043 Uiso 1 1 calc R U . . .
C4D C 0.2567(4) 0.5652(3) 0.4820(2) 0.0435(12) Uani 1 1 d . . . . .
H4DA H 0.275889 0.600119 0.455534 0.052 Uiso 1 1 calc R U . . .
C7C C 0.0670(3) 0.8513(3) 0.6420(2) 0.0366(11) Uani 1 1 d . . . . .
H7CA H 0.020299 0.834035 0.615050 0.044 Uiso 1 1 calc R U . . .
H7CB H 0.032952 0.876675 0.671678 0.044 Uiso 1 1 calc R U . . .
C6D C 0.2152(3) 0.5344(3) 0.57734(19) 0.0323(10) Uani 1 1 d . . . . .
C5C C 0.1965(3) 0.8821(2) 0.57195(16) 0.0291(9) Uani 1 1 d . . . . .
C3B C 0.6918(4) 0.4455(3) 0.6191(3) 0.0528(14) Uani 1 1 d . . . . .
H3B H 0.696820 0.425165 0.583468 0.063 Uiso 1 1 calc R U . . .
C5D C 0.2449(3) 0.5871(3) 0.53786(18) 0.0318(10) Uani 1 1 d . . . . .
C7D C 0.2020(3) 0.5585(2) 0.63676(17) 0.0295(9) Uani 1 1 d . . . . .
H7DA H 0.180971 0.516080 0.658721 0.035 Uiso 1 1 calc R U . . .
H7DB H 0.262739 0.574986 0.651608 0.035 Uiso 1 1 calc R U . . .
C1D C 0.1988(4) 0.4616(3) 0.5599(2) 0.0437(12) Uani 1 1 d . . . . .
H1DA H 0.178430 0.426459 0.585892 0.052 Uiso 1 1 calc R U . . .
C1C C 0.1260(4) 0.9817(3) 0.6260(2) 0.0434(12) Uani 1 1 d . . . . .
H1CA H 0.083306 0.998157 0.653062 0.052 Uiso 1 1 calc R U . . .
C10A C 0.5862(4) 0.8234(4) 0.9147(2) 0.0552(16) Uani 1 1 d . . . . .
H10A H 0.533007 0.812824 0.890799 0.083 Uiso 1 1 calc R U . . .
H10B H 0.604240 0.874831 0.910666 0.083 Uiso 1 1 calc R U . . .
H10C H 0.568725 0.813862 0.952808 0.083 Uiso 1 1 calc R U . . .
C2B C 0.6537(4) 0.4038(3) 0.6608(3) 0.0573(16) Uani 1 1 d . . . . .
H2B H 0.633208 0.355292 0.653906 0.069 Uiso 1 1 calc R U . . .
C6C C 0.1316(3) 0.9059(3) 0.61406(18) 0.0330(10) Uani 1 1 d . . . . .
C10D C -0.0264(4) 0.5497(4) 0.7151(2) 0.0583(16) Uani 1 1 d . . . . .
H10D H 0.031564 0.563081 0.733863 0.087 Uiso 1 1 calc R U . . .
H10E H -0.021392 0.499408 0.701340 0.087 Uiso 1 1 calc R U . . .
H10F H -0.078735 0.552993 0.740731 0.087 Uiso 1 1 calc R U . . .
C10C C 0.0635(6) 0.8147(4) 0.7870(3) 0.075(2) Uani 1 1 d . . . . .
H10G H 0.012596 0.803563 0.761539 0.113 Uiso 1 1 calc R U . . .
H10H H 0.074035 0.867735 0.787782 0.113 Uiso 1 1 calc R U . . .
H10I H 0.046733 0.797701 0.823704 0.113 Uiso 1 1 calc R U . . .
C2C C 0.1826(5) 1.0334(3) 0.5987(2) 0.0520(14) Uani 1 1 d . . . . .
H2C H 0.176994 1.084007 0.606924 0.062 Uiso 1 1 calc R U . . .
C7B C 0.6741(4) 0.5374(3) 0.78361(19) 0.0394(11) Uani 1 1 d . . . . .
H7BA H 0.650039 0.499390 0.808796 0.047 Uiso 1 1 calc R U . . .
H7BB H 0.738546 0.549530 0.795038 0.047 Uiso 1 1 calc R U . . .
C4C C 0.2551(4) 0.9346(3) 0.5459(2) 0.0425(12) Uani 1 1 d . . . . .
H4CA H 0.299517 0.919049 0.519542 0.051 Uiso 1 1 calc R U . . .
C2D C 0.2116(5) 0.4400(3) 0.5054(2) 0.0579(16) Uani 1 1 d . . . . .
H2D H 0.201193 0.390593 0.494841 0.070 Uiso 1 1 calc R U . . .
C3D C 0.2400(4) 0.4921(3) 0.4663(2) 0.0520(14) Uani 1 1 d . . . . .
H3D H 0.247994 0.478009 0.429265 0.062 Uiso 1 1 calc R U . . .
C2E C 0.0229(6) 0.6319(4) 0.3969(3) 0.085(2) Uani 1 1 d . . . . .
H2EA H 0.074537 0.598894 0.387775 0.127 Uiso 1 1 calc R U . . .
H2EB H -0.027580 0.625472 0.370258 0.127 Uiso 1 1 calc R U . . .
H2EC H -0.000294 0.620426 0.433615 0.127 Uiso 1 1 calc R U . . .
C10B C 0.4413(5) 0.5924(4) 0.8695(2) 0.0662(19) Uani 1 1 d . . . . .
H10J H 0.501882 0.603084 0.886197 0.099 Uiso 1 1 calc R U . . .
H10K H 0.432621 0.539267 0.867150 0.099 Uiso 1 1 calc R U . . .
H10L H 0.391463 0.613685 0.891868 0.099 Uiso 1 1 calc R U . . .
C1E C 0.0108(6) 0.9523(4) 0.4632(4) 0.090(3) Uani 1 1 d . . . . .
H1EA H -0.032819 0.933498 0.490692 0.135 Uiso 1 1 calc R U . . .
H1EB H -0.022828 0.983790 0.437419 0.135 Uiso 1 1 calc R U . . .
H1EC H 0.059841 0.980764 0.481359 0.135 Uiso 1 1 calc R U . . .
C4E C 0.8455(6) 0.7112(5) 1.0099(3) 0.096(3) Uani 1 1 d . . . . .
H4EC H 0.846764 0.662249 0.993529 0.143 Uiso 1 1 calc R U . . .
H4ED H 0.780750 0.727776 1.013283 0.143 Uiso 1 1 calc R U . . .
H4EE H 0.874455 0.709557 1.046174 0.143 Uiso 1 1 calc R U . . .
C3E C 0.0634(6) 0.6412(5) 0.8989(3) 0.100(3) Uani 1 1 d . . . . .
H3EA H 0.088895 0.689147 0.908956 0.150 Uiso 1 1 calc R U . . .
H3EB H 0.113748 0.604900 0.898450 0.150 Uiso 1 1 calc R U . . .
H3EC H 0.016020 0.626633 0.925633 0.150 Uiso 1 1 calc R U . . .
O7E O 0.4367(4) 1.1639(4) 0.4969(2) 0.0923(18) Uani 1 1 d . . . . .
H7E H 0.486288 1.187480 0.492880 0.139 Uiso 1 1 calc R U . . .
C5E C 0.4342(8) 1.1066(8) 0.4597(5) 0.173(7) Uani 1 1 d . . . . .
H5EA H 0.452174 1.124561 0.423475 0.260 Uiso 1 1 calc R U . . .
H5EB H 0.370942 1.086398 0.458174 0.260 Uiso 1 1 calc R U . . .
H5EC H 0.477864 1.068304 0.471338 0.260 Uiso 1 1 calc R U . . .
H4EA H 0.265(5) 0.764(7) 0.396(4) 0.260 Uiso 1 1 d D U . . .
H4EB H 0.299(4) 0.810(7) 0.432(4) 0.260 Uiso 1 1 d D 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
Fe2 O1C 1.904(3) . ?
Fe2 O1D 1.930(3) . ?
Fe2 O2C 1.991(3) . ?
Fe2 O2D 2.005(3) . ?
Fe2 N1C 2.194(3) . ?
Fe2 N1D 2.209(4) . ?
Fe2 Na2 3.2972(18) . ?
Fe1 O1B 1.903(3) . ?
Fe1 O1A 1.927(3) . ?
Fe1 O2B 2.013(3) . ?
Fe1 O2A 2.033(3) . ?
Fe1 N1A 2.192(3) . ?
Fe1 N1B 2.222(4) . ?
Na2 O4E 2.364(5) . ?
Na2 O1C 2.398(3) . ?
Na2 O2E 2.411(5) . ?
Na2 O3E 2.418(4) . ?
Na2 O2D 2.452(4) . ?
Na2 O1E 2.544(4) 4_466 ?
Na2 Na1 3.230(3) 4_466 ?
Na1 O2C 2.330(3) . ?
Na1 O3B 2.398(4) . ?
Na1 O3E 2.440(5) 4_566 ?
Na1 O1E 2.450(4) . ?
Na1 O2E 2.483(4) 4_566 ?
Na1 O2B 2.556(4) . ?
Na1 C11B 2.795(5) . ?
Na1 O1D 2.941(4) . ?
O1A C5A 1.350(5) . ?
O2B C11B 1.297(5) . ?
O1C C5C 1.355(5) . ?
O2C C11C 1.282(5) . ?
O2D C11E 1.282(6) . ?
O4B C9B 1.428(6) . ?
O4B H4B 0.8200 . ?
O2A C11A 1.279(5) . ?
O3B C11B 1.216(5) . ?
O1B C5B 1.334(5) . ?
O1D C5D 1.341(5) . ?
O3E C2E 1.418(7) . ?
O3A C11A 1.242(5) . ?
N1A C8A 1.489(5) . ?
N1A C7A 1.495(6) . ?
N1A H1A 0.9800 . ?
O3D C11E 1.236(5) . ?
N1C C8C 1.479(5) . ?
N1C C7C 1.500(6) . ?
N1C H1C 0.9800 . ?
O2E C1E 1.406(8) . ?
O4C C9C 1.437(6) . ?
O4C H4C 0.8200 . ?
O3C C11C 1.233(5) . ?
N1D C8D 1.494(5) . ?
N1D C7D 1.494(5) . ?
N1D H1D 0.9800 . ?
O4A C9A 1.431(6) . ?
O4A H4A 0.8200 . ?
O4D C9D 1.422(6) . ?
O4D H4D 0.8200 . ?
O1 C3E 1.389(8) . ?
O1 H1 0.8200 . ?
O6E C4E 1.422(8) . ?
O6E H6E 0.8200 . ?
C5A C6A 1.398(6) . ?
C5A C4A 1.402(6) . ?
N1B C8B 1.491(5) . ?
N1B C7B 1.496(6) . ?
N1B H1B 0.9800 . ?
C11B C8B 1.523(6) . ?
C11E C8D 1.533(6) . ?
O4E H4EA 0.85(3) . ?
O4E H4EB 0.85(3) . ?
C8C C11C 1.530(6) . ?
C8C C9C 1.532(6) . ?
C8C H8C 0.9800 . ?
C11A C8A 1.533(6) . ?
C7A C6A 1.509(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C4A C3A 1.394(7) . ?
C4A H4AA 0.9300 . ?
C6B C1B 1.381(7) . ?
C6B C5B 1.407(6) . ?
C6B C7B 1.507(7) . ?
C3A C2A 1.372(8) . ?
C3A H3A 0.9300 . ?
C9D C8D 1.516(6) . ?
C9D C10D 1.523(7) . ?
C9D H9D 0.9800 . ?
C6A C1A 1.399(6) . ?
C8A C9A 1.535(6) . ?
C8A H8A 0.9800 . ?
C1A C2A 1.385(7) . ?
C1A H1AA 0.9300 . ?
C9C C10C 1.525(8) . ?
C9C H9C 0.9800 . ?
C4B C3B 1.399(7) . ?
C4B C5B 1.400(7) . ?
C4B H4BA 0.9300 . ?
C9B C10B 1.531(7) . ?
C9B C8B 1.536(6) . ?
C9B H9B 0.9800 . ?
C8D H8D 0.9800 . ?
C2A H2A 0.9300 . ?
C3C C2C 1.380(8) . ?
C3C C4C 1.384(7) . ?
C3C H3C 0.9300 . ?
C1B C2B 1.400(8) . ?
C1B H1BA 0.9300 . ?
C8B H8B 0.9800 . ?
C9A C10A 1.510(7) . ?
C9A H9A 0.9800 . ?
C4D C3D 1.381(7) . ?
C4D C5D 1.402(6) . ?
C4D H4DA 0.9300 . ?
C7C C6C 1.491(7) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C6D C1D 1.386(7) . ?
C6D C5D 1.399(7) . ?
C6D C7D 1.499(6) . ?
C5C C4C 1.395(6) . ?
C5C C6C 1.425(6) . ?
C3B C2B 1.358(8) . ?
C3B H3B 0.9300 . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C1D C2D 1.375(8) . ?
C1D H1DA 0.9300 . ?
C1C C2C 1.384(8) . ?
C1C C6C 1.389(7) . ?
C1C H1CA 0.9300 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C2B H2B 0.9300 . ?
C10D H10D 0.9600 . ?
C10D H10E 0.9600 . ?
C10D H10F 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C2C H2C 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C4C H4CA 0.9300 . ?
C2D C3D 1.380(8) . ?
C2D H2D 0.9300 . ?
C3D H3D 0.9300 . ?
C2E H2EA 0.9600 . ?
C2E H2EB 0.9600 . ?
C2E H2EC 0.9600 . ?
C10B H10J 0.9600 . ?
C10B H10K 0.9600 . ?
C10B H10L 0.9600 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C4E H4EC 0.9600 . ?
C4E H4ED 0.9600 . ?
C4E H4EE 0.9600 . ?
C3E H3EA 0.9600 . ?
C3E H3EB 0.9600 . ?
C3E H3EC 0.9600 . ?
O7E C5E 1.358(11) . ?
O7E H7E 0.8200 . ?
C5E H5EA 0.9600 . ?
C5E H5EB 0.9600 . ?
C5E H5EC 0.9600 . ?

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
O1C Fe2 O1D 96.60(14) . . ?
O1C Fe2 O2C 99.12(14) . . ?
O1D Fe2 O2C 89.12(14) . . ?
O1C Fe2 O2D 89.08(14) . . ?
O1D Fe2 O2D 95.70(15) . . ?
O2C Fe2 O2D 169.97(13) . . ?
O1C Fe2 N1C 90.04(13) . . ?
O1D Fe2 N1C 167.44(14) . . ?
O2C Fe2 N1C 79.28(12) . . ?
O2D Fe2 N1C 95.06(14) . . ?
O1C Fe2 N1D 165.83(13) . . ?
O1D Fe2 N1D 89.95(13) . . ?
O2C Fe2 N1D 93.51(13) . . ?
O2D Fe2 N1D 77.75(13) . . ?
N1C Fe2 N1D 86.01(13) . . ?
O1C Fe2 Na2 45.85(10) . . ?
O1D Fe2 Na2 82.37(12) . . ?
O2C Fe2 Na2 141.92(10) . . ?
O2D Fe2 Na2 47.82(10) . . ?
N1C Fe2 Na2 109.75(10) . . ?
N1D Fe2 Na2 123.37(10) . . ?
O1B Fe1 O1A 93.60(13) . . ?
O1B Fe1 O2B 94.06(13) . . ?
O1A Fe1 O2B 91.63(13) . . ?
O1B Fe1 O2A 89.02(13) . . ?
O1A Fe1 O2A 99.03(14) . . ?
O2B Fe1 O2A 168.70(13) . . ?
O1B Fe1 N1A 167.18(13) . . ?
O1A Fe1 N1A 88.98(13) . . ?
O2B Fe1 N1A 98.42(13) . . ?
O2A Fe1 N1A 78.18(12) . . ?
O1B Fe1 N1B 92.47(14) . . ?
O1A Fe1 N1B 167.76(14) . . ?
O2B Fe1 N1B 77.34(13) . . ?
O2A Fe1 N1B 91.68(14) . . ?
N1A Fe1 N1B 87.45(13) . . ?
O4E Na2 O1C 85.42(13) . . ?
O4E Na2 O2E 88.46(18) . . ?
O1C Na2 O2E 107.37(15) . . ?
O4E Na2 O3E 81.65(14) . . ?
O1C Na2 O3E 157.26(16) . . ?
O2E Na2 O3E 90.96(15) . . ?
O4E Na2 O2D 130.60(17) . . ?
O1C Na2 O2D 68.88(11) . . ?
O2E Na2 O2D 138.51(16) . . ?
O3E Na2 O2D 106.23(14) . . ?
O4E Na2 O1E 152.00(16) . 4_466 ?
O1C Na2 O1E 121.22(15) . 4_466 ?
O2E Na2 O1E 76.01(15) . 4_466 ?
O3E Na2 O1E 75.56(16) . 4_466 ?
O2D Na2 O1E 72.42(13) . 4_466 ?
O4E Na2 Na1 103.89(12) . 4_466 ?
O1C Na2 Na1 153.84(13) . 4_466 ?
O2E Na2 Na1 49.65(11) . 4_466 ?
O3E Na2 Na1 48.62(11) . 4_466 ?
O2D Na2 Na1 117.88(11) . 4_466 ?
O1E Na2 Na1 48.44(10) 4_466 4_466 ?
O4E Na2 Fe2 101.04(12) . . ?
O1C Na2 Fe2 34.73(8) . . ?
O2E Na2 Fe2 137.95(12) . . ?
O3E Na2 Fe2 130.76(12) . . ?
O2D Na2 Fe2 37.30(8) . . ?
O1E Na2 Fe2 106.11(11) 4_466 . ?
Na1 Na2 Fe2 154.28(8) 4_466 . ?
O2C Na1 O3B 85.40(13) . . ?
O2C Na1 O3E 112.80(15) . 4_566 ?
O3B Na1 O3E 128.88(15) . 4_566 ?
O2C Na1 O1E 101.27(14) . . ?
O3B Na1 O1E 148.70(18) . . ?
O3E Na1 O1E 76.93(14) 4_566 . ?
O2C Na1 O2E 157.46(17) . 4_566 ?
O3B Na1 O2E 85.78(14) . 4_566 ?
O3E Na1 O2E 88.78(15) 4_566 4_566 ?
O1E Na1 O2E 76.47(15) . 4_566 ?
O2C Na1 O2B 107.08(12) . . ?
O3B Na1 O2B 53.09(11) . . ?
O3E Na1 O2B 75.79(12) 4_566 . ?
O1E Na1 O2B 146.44(14) . . ?
O2E Na1 O2B 83.76(13) 4_566 . ?
O2C Na1 C11B 94.61(13) . . ?
O3B Na1 C11B 25.64(12) . . ?
O3E Na1 C11B 103.31(15) 4_566 . ?
O1E Na1 C11B 162.69(17) . . ?
O2E Na1 C11B 86.22(14) 4_566 . ?
O2B Na1 C11B 27.59(11) . . ?
O2C Na1 O1D 61.64(11) . . ?
O3B Na1 O1D 99.43(12) . . ?
O3E Na1 O1D 131.54(13) 4_566 . ?
O1E Na1 O1D 59.40(12) . . ?
O2E Na1 O1D 99.55(14) 4_566 . ?
O2B Na1 O1D 152.24(12) . . ?
C11B Na1 O1D 124.71(13) . . ?
O2C Na1 Na2 145.54(12) . 4_566 ?
O3B Na1 Na2 129.05(12) . 4_566 ?
O3E Na1 Na2 48.04(10) 4_566 4_566 ?
O1E Na1 Na2 50.98(10) . 4_566 ?
O2E Na1 Na2 47.75(11) 4_566 4_566 ?
O2B Na1 Na2 95.81(10) . 4_566 ?
C11B Na1 Na2 116.29(12) . 4_566 ?
O1D Na1 Na2 106.85(9) . 4_566 ?
C5A O1A Fe1 127.9(3) . . ?
C11B O2B Fe1 121.7(3) . . ?
C11B O2B Na1 86.5(2) . . ?
Fe1 O2B Na1 150.57(15) . . ?
C5C O1C Fe2 130.4(2) . . ?
C5C O1C Na2 115.7(3) . . ?
Fe2 O1C Na2 99.42(14) . . ?
C11C O2C Fe2 121.3(3) . . ?
C11C O2C Na1 124.6(3) . . ?
Fe2 O2C Na1 113.76(14) . . ?
C11E O2D Fe2 122.8(3) . . ?
C11E O2D Na2 140.6(3) . . ?
Fe2 O2D Na2 94.88(13) . . ?
C9B O4B H4B 109.5 . . ?
C11A O2A Fe1 121.5(3) . . ?
C11B O3B Na1 95.7(3) . . ?
C5B O1B Fe1 125.6(3) . . ?
C5D O1D Fe2 125.6(3) . . ?
C5D O1D Na1 120.0(3) . . ?
Fe2 O1D Na1 93.81(13) . . ?
C2E O3E Na2 124.2(4) . . ?
C2E O3E Na1 119.2(4) . 4_466 ?
Na2 O3E Na1 83.34(14) . 4_466 ?
C8A N1A C7A 114.1(3) . . ?
C8A N1A Fe1 111.8(3) . . ?
C7A N1A Fe1 110.6(2) . . ?
C8A N1A H1A 106.6 . . ?
C7A N1A H1A 106.6 . . ?
Fe1 N1A H1A 106.6 . . ?
C8C N1C C7C 115.2(4) . . ?
C8C N1C Fe2 110.4(2) . . ?
C7C N1C Fe2 109.9(3) . . ?
C8C N1C H1C 107.0 . . ?
C7C N1C H1C 107.0 . . ?
Fe2 N1C H1C 107.0 . . ?
C1E O2E Na2 124.6(4) . . ?
C1E O2E Na1 115.9(4) . 4_466 ?
Na2 O2E Na1 82.60(15) . 4_466 ?
C9C O4C H4C 109.5 . . ?
C8D N1D C7D 112.7(3) . . ?
C8D N1D Fe2 111.5(2) . . ?
C7D N1D Fe2 109.1(2) . . ?
C8D N1D H1D 107.8 . . ?
C7D N1D H1D 107.8 . . ?
Fe2 N1D H1D 107.8 . . ?
Na1 O1E Na2 80.58(13) . 4_566 ?
C9A O4A H4A 109.5 . . ?
C9D O4D H4D 109.5 . . ?
C3E O1 H1 109.5 . . ?
C4E O6E H6E 109.5 . . ?
O1A C5A C6A 120.6(4) . . ?
O1A C5A C4A 119.5(4) . . ?
C6A C5A C4A 119.9(4) . . ?
C8B N1B C7B 112.3(4) . . ?
C8B N1B Fe1 110.8(3) . . ?
C7B N1B Fe1 106.8(3) . . ?
C8B N1B H1B 109.0 . . ?
C7B N1B H1B 109.0 . . ?
Fe1 N1B H1B 109.0 . . ?
O3B C11B O2B 123.9(4) . . ?
O3B C11B C8B 120.3(4) . . ?
O2B C11B C8B 115.6(4) . . ?
O3B C11B Na1 58.6(2) . . ?
O2B C11B Na1 65.9(2) . . ?
C8B C11B Na1 168.5(3) . . ?
O3D C11E O2D 123.5(4) . . ?
O3D C11E C8D 119.3(4) . . ?
O2D C11E C8D 117.2(4) . . ?
Na2 O4E H4EA 131(4) . . ?
Na2 O4E H4EB 131(4) . . ?
H4EA O4E H4EB 98(6) . . ?
N1C C8C C11C 111.5(3) . . ?
N1C C8C C9C 112.1(4) . . ?
C11C C8C C9C 109.3(4) . . ?
N1C C8C H8C 107.9 . . ?
C11C C8C H8C 107.9 . . ?
C9C C8C H8C 107.9 . . ?
O3A C11A O2A 122.6(4) . . ?
O3A C11A C8A 120.0(4) . . ?
O2A C11A C8A 117.3(4) . . ?
N1A C7A C6A 111.7(3) . . ?
N1A C7A H7AA 109.3 . . ?
C6A C7A H7AA 109.3 . . ?
N1A C7A H7AB 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 107.9 . . ?
O3C C11C O2C 122.5(4) . . ?
O3C C11C C8C 120.0(4) . . ?
O2C C11C C8C 117.5(4) . . ?
C3A C4A C5A 120.2(5) . . ?
C3A C4A H4AA 119.9 . . ?
C5A C4A H4AA 119.9 . . ?
C1B C6B C5B 119.9(5) . . ?
C1B C6B C7B 120.7(5) . . ?
C5B C6B C7B 119.3(4) . . ?
C2A C3A C4A 119.5(5) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
O4D C9D C8D 107.0(4) . . ?
O4D C9D C10D 111.6(5) . . ?
C8D C9D C10D 113.2(4) . . ?
O4D C9D H9D 108.3 . . ?
C8D C9D H9D 108.3 . . ?
C10D C9D H9D 108.3 . . ?
C5A C6A C1A 119.0(4) . . ?
C5A C6A C7A 119.8(4) . . ?
C1A C6A C7A 121.2(4) . . ?
N1A C8A C11A 110.9(3) . . ?
N1A C8A C9A 112.3(3) . . ?
C11A C8A C9A 109.6(4) . . ?
N1A C8A H8A 108.0 . . ?
C11A C8A H8A 108.0 . . ?
C9A C8A H8A 108.0 . . ?
C2A C1A C6A 120.2(5) . . ?
C2A C1A H1AA 119.9 . . ?
C6A C1A H1AA 119.9 . . ?
O4C C9C C10C 111.7(5) . . ?
O4C C9C C8C 105.2(4) . . ?
C10C C9C C8C 112.5(4) . . ?
O4C C9C H9C 109.1 . . ?
C10C C9C H9C 109.1 . . ?
C8C C9C H9C 109.1 . . ?
C3B C4B C5B 119.5(5) . . ?
C3B C4B H4BA 120.3 . . ?
C5B C4B H4BA 120.3 . . ?
O4B C9B C10B 109.0(4) . . ?
O4B C9B C8B 111.5(4) . . ?
C10B C9B C8B 112.2(5) . . ?
O4B C9B H9B 108.0 . . ?
C10B C9B H9B 108.0 . . ?
C8B C9B H9B 108.0 . . ?
O1B C5B C4B 119.7(4) . . ?
O1B C5B C6B 121.2(4) . . ?
C4B C5B C6B 119.1(4) . . ?
N1D C8D C9D 114.5(4) . . ?
N1D C8D C11E 110.3(4) . . ?
C9D C8D C11E 109.0(4) . . ?
N1D C8D H8D 107.6 . . ?
C9D C8D H8D 107.6 . . ?
C11E C8D H8D 107.6 . . ?
C3A C2A C1A 121.2(5) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C2C C3C C4C 120.6(5) . . ?
C2C C3C H3C 119.7 . . ?
C4C C3C H3C 119.7 . . ?
C6B C1B C2B 120.6(5) . . ?
C6B C1B H1BA 119.7 . . ?
C2B C1B H1BA 119.7 . . ?
N1B C8B C11B 109.4(3) . . ?
N1B C8B C9B 114.7(4) . . ?
C11B C8B C9B 108.9(4) . . ?
N1B C8B H8B 107.9 . . ?
C11B C8B H8B 107.9 . . ?
C9B C8B H8B 107.9 . . ?
O4A C9A C10A 112.7(4) . . ?
O4A C9A C8A 105.2(3) . . ?
C10A C9A C8A 113.7(4) . . ?
O4A C9A H9A 108.3 . . ?
C10A C9A H9A 108.3 . . ?
C8A C9A H9A 108.3 . . ?
C3D C4D C5D 120.2(5) . . ?
C3D C4D H4DA 119.9 . . ?
C5D C4D H4DA 119.9 . . ?
C6C C7C N1C 113.8(4) . . ?
C6C C7C H7CA 108.8 . . ?
N1C C7C H7CA 108.8 . . ?
C6C C7C H7CB 108.8 . . ?
N1C C7C H7CB 108.8 . . ?
H7CA C7C H7CB 107.7 . . ?
C1D C6D C5D 118.6(4) . . ?
C1D C6D C7D 122.4(4) . . ?
C5D C6D C7D 119.0(4) . . ?
O1C C5C C4C 120.1(4) . . ?
O1C C5C C6C 120.4(4) . . ?
C4C C5C C6C 119.5(4) . . ?
C2B C3B C4B 121.4(5) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
O1D C5D C6D 121.3(4) . . ?
O1D C5D C4D 119.2(4) . . ?
C6D C5D C4D 119.5(4) . . ?
N1D C7D C6D 112.6(3) . . ?
N1D C7D H7DA 109.1 . . ?
C6D C7D H7DA 109.1 . . ?
N1D C7D H7DB 109.1 . . ?
C6D C7D H7DB 109.1 . . ?
H7DA C7D H7DB 107.8 . . ?
C2D C1D C6D 122.0(5) . . ?
C2D C1D H1DA 119.0 . . ?
C6D C1D H1DA 119.0 . . ?
C2C C1C C6C 121.5(5) . . ?
C2C C1C H1CA 119.2 . . ?
C6C C1C H1CA 119.2 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C3B C2B C1B 119.5(5) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C1C C6C C5C 118.3(5) . . ?
C1C C6C C7C 120.9(4) . . ?
C5C C6C C7C 120.7(4) . . ?
C9D C10D H10D 109.5 . . ?
C9D C10D H10E 109.5 . . ?
H10D C10D H10E 109.5 . . ?
C9D C10D H10F 109.5 . . ?
H10D C10D H10F 109.5 . . ?
H10E C10D H10F 109.5 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C3C C2C C1C 119.8(5) . . ?
C3C C2C H2C 120.1 . . ?
C1C C2C H2C 120.1 . . ?
N1B C7B C6B 112.7(4) . . ?
N1B C7B H7BA 109.1 . . ?
C6B C7B H7BA 109.1 . . ?
N1B C7B H7BB 109.1 . . ?
C6B C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.8 . . ?
C3C C4C C5C 120.2(5) . . ?
C3C C4C H4CA 119.9 . . ?
C5C C4C H4CA 119.9 . . ?
C1D C2D C3D 119.4(5) . . ?
C1D C2D H2D 120.3 . . ?
C3D C2D H2D 120.3 . . ?
C2D C3D C4D 120.4(5) . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D H3D 119.8 . . ?
O3E C2E H2EA 109.5 . . ?
O3E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
O3E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C9B C10B H10J 109.5 . . ?
C9B C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C9B C10B H10L 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
O2E C1E H1EA 109.5 . . ?
O2E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
O2E C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O6E C4E H4EC 109.5 . . ?
O6E C4E H4ED 109.5 . . ?
H4EC C4E H4ED 109.5 . . ?
O6E C4E H4EE 109.5 . . ?
H4EC C4E H4EE 109.5 . . ?
H4ED C4E H4EE 109.5 . . ?
O1 C3E H3EA 109.5 . . ?
O1 C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
O1 C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C5E O7E H7E 109.5 . . ?
O7E C5E H5EA 109.5 . . ?
O7E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
O7E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?

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
Fe1 O1A C5A C6A -44.5(6) . . . . ?
Fe1 O1A C5A C4A 136.4(4) . . . . ?
Na1 O3B C11B O2B -8.9(5) . . . . ?
Na1 O3B C11B C8B 166.7(4) . . . . ?
Fe1 O2B C11B O3B -162.8(4) . . . . ?
Na1 O2B C11B O3B 8.3(5) . . . . ?
Fe1 O2B C11B C8B 21.4(5) . . . . ?
Na1 O2B C11B C8B -167.4(4) . . . . ?
Fe1 O2B C11B Na1 -171.2(3) . . . . ?
Fe2 O2D C11E O3D 177.8(4) . . . . ?
Na2 O2D C11E O3D -21.6(8) . . . . ?
Fe2 O2D C11E C8D -2.5(6) . . . . ?
Na2 O2D C11E C8D 158.1(3) . . . . ?
C7C N1C C8C C11C -127.2(4) . . . . ?
Fe2 N1C C8C C11C -2.0(4) . . . . ?
C7C N1C C8C C9C 110.0(4) . . . . ?
Fe2 N1C C8C C9C -124.9(3) . . . . ?
Fe1 O2A C11A O3A 175.3(3) . . . . ?
Fe1 O2A C11A C8A -6.2(5) . . . . ?
C8A N1A C7A C6A 62.3(4) . . . . ?
Fe1 N1A C7A C6A -64.7(4) . . . . ?
Fe2 O2C C11C O3C 178.5(4) . . . . ?
Na1 O2C C11C O3C -8.8(6) . . . . ?
Fe2 O2C C11C C8C -2.8(5) . . . . ?
Na1 O2C C11C C8C 169.9(3) . . . . ?
N1C C8C C11C O3C -178.2(4) . . . . ?
C9C C8C C11C O3C -53.7(6) . . . . ?
N1C C8C C11C O2C 3.1(5) . . . . ?
C9C C8C C11C O2C 127.6(4) . . . . ?
O1A C5A C4A C3A 177.2(4) . . . . ?
C6A C5A C4A C3A -1.9(7) . . . . ?
C5A C4A C3A C2A 0.5(7) . . . . ?
O1A C5A C6A C1A -176.9(4) . . . . ?
C4A C5A C6A C1A 2.2(6) . . . . ?
O1A C5A C6A C7A 2.0(6) . . . . ?
C4A C5A C6A C7A -178.9(4) . . . . ?
N1A C7A C6A C5A 55.9(5) . . . . ?
N1A C7A C6A C1A -125.3(4) . . . . ?
C7A N1A C8A C11A -126.6(4) . . . . ?
Fe1 N1A C8A C11A -0.3(4) . . . . ?
C7A N1A C8A C9A 110.4(4) . . . . ?
Fe1 N1A C8A C9A -123.3(3) . . . . ?
O3A C11A C8A N1A -177.6(4) . . . . ?
O2A C11A C8A N1A 3.9(5) . . . . ?
O3A C11A C8A C9A -53.0(6) . . . . ?
O2A C11A C8A C9A 128.5(4) . . . . ?
C5A C6A C1A C2A -1.2(7) . . . . ?
C7A C6A C1A C2A 179.9(4) . . . . ?
N1C C8C C9C O4C 58.6(5) . . . . ?
C11C C8C C9C O4C -65.5(5) . . . . ?
N1C C8C C9C C10C -63.2(6) . . . . ?
C11C C8C C9C C10C 172.7(5) . . . . ?
Fe1 O1B C5B C4B 138.4(4) . . . . ?
Fe1 O1B C5B C6B -42.0(6) . . . . ?
C3B C4B C5B O1B -179.0(4) . . . . ?
C3B C4B C5B C6B 1.4(7) . . . . ?
C1B C6B C5B O1B 179.1(4) . . . . ?
C7B C6B C5B O1B -4.6(7) . . . . ?
C1B C6B C5B C4B -1.4(7) . . . . ?
C7B C6B C5B C4B 175.0(4) . . . . ?
C7D N1D C8D C9D 119.7(4) . . . . ?
Fe2 N1D C8D C9D -117.2(3) . . . . ?
C7D N1D C8D C11E -117.0(4) . . . . ?
Fe2 N1D C8D C11E 6.1(4) . . . . ?
O4D C9D C8D N1D 61.4(5) . . . . ?
C10D C9D C8D N1D -62.0(6) . . . . ?
O4D C9D C8D C11E -62.6(5) . . . . ?
C10D C9D C8D C11E 174.0(4) . . . . ?
O3D C11E C8D N1D 176.8(4) . . . . ?
O2D C11E C8D N1D -2.9(6) . . . . ?
O3D C11E C8D C9D -56.7(6) . . . . ?
O2D C11E C8D C9D 123.6(4) . . . . ?
C4A C3A C2A C1A 0.5(8) . . . . ?
C6A C1A C2A C3A -0.2(7) . . . . ?
C5B C6B C1B C2B 0.9(8) . . . . ?
C7B C6B C1B C2B -175.4(5) . . . . ?
C7B N1B C8B C11B -101.0(4) . . . . ?
Fe1 N1B C8B C11B 18.3(4) . . . . ?
C7B N1B C8B C9B 136.4(4) . . . . ?
Fe1 N1B C8B C9B -104.3(4) . . . . ?
O3B C11B C8B N1B 158.4(4) . . . . ?
O2B C11B C8B N1B -25.6(5) . . . . ?
Na1 C11B C8B N1B -120.3(15) . . . . ?
O3B C11B C8B C9B -75.5(6) . . . . ?
O2B C11B C8B C9B 100.4(4) . . . . ?
Na1 C11B C8B C9B 5.7(18) . . . . ?
O4B C9B C8B N1B 58.5(5) . . . . ?
C10B C9B C8B N1B -64.1(6) . . . . ?
O4B C9B C8B C11B -64.4(5) . . . . ?
C10B C9B C8B C11B 173.0(4) . . . . ?
N1A C8A C9A O4A 63.7(5) . . . . ?
C11A C8A C9A O4A -60.1(4) . . . . ?
N1A C8A C9A C10A -60.2(5) . . . . ?
C11A C8A C9A C10A 176.1(4) . . . . ?
C8C N1C C7C C6C 61.9(5) . . . . ?
Fe2 N1C C7C C6C -63.5(4) . . . . ?
Fe2 O1C C5C C4C 145.3(4) . . . . ?
Na2 O1C C5C C4C -84.2(5) . . . . ?
Fe2 O1C C5C C6C -36.5(6) . . . . ?
Na2 O1C C5C C6C 94.0(4) . . . . ?
C5B C4B C3B C2B -1.0(8) . . . . ?
Fe2 O1D C5D C6D -47.2(6) . . . . ?
Na1 O1D C5D C6D 73.4(5) . . . . ?
Fe2 O1D C5D C4D 134.2(4) . . . . ?
Na1 O1D C5D C4D -105.2(5) . . . . ?
C1D C6D C5D O1D -178.3(5) . . . . ?
C7D C6D C5D O1D 2.0(7) . . . . ?
C1D C6D C5D C4D 0.3(7) . . . . ?
C7D C6D C5D C4D -179.5(4) . . . . ?
C3D C4D C5D O1D 178.0(5) . . . . ?
C3D C4D C5D C6D -0.6(8) . . . . ?
C8D N1D C7D C6D 60.6(5) . . . . ?
Fe2 N1D C7D C6D -63.9(4) . . . . ?
C1D C6D C7D N1D -121.4(5) . . . . ?
C5D C6D C7D N1D 58.3(6) . . . . ?
C5D C6D C1D C2D 0.6(8) . . . . ?
C7D C6D C1D C2D -179.7(5) . . . . ?
C4B C3B C2B C1B 0.5(9) . . . . ?
C6B C1B C2B C3B -0.4(9) . . . . ?
C2C C1C C6C C5C -0.9(7) . . . . ?
C2C C1C C6C C7C -177.1(5) . . . . ?
O1C C5C C6C C1C -175.4(4) . . . . ?
C4C C5C C6C C1C 2.8(7) . . . . ?
O1C C5C C6C C7C 0.8(6) . . . . ?
C4C C5C C6C C7C 179.0(4) . . . . ?
N1C C7C C6C C1C -130.9(5) . . . . ?
N1C C7C C6C C5C 52.9(6) . . . . ?
C4C C3C C2C C1C 1.0(9) . . . . ?
C6C C1C C2C C3C -1.0(8) . . . . ?
C8B N1B C7B C6B 58.9(5) . . . . ?
Fe1 N1B C7B C6B -62.7(4) . . . . ?
C1B C6B C7B N1B -120.4(5) . . . . ?
C5B C6B C7B N1B 63.3(6) . . . . ?
C2C C3C C4C C5C 0.9(8) . . . . ?
O1C C5C C4C C3C 175.4(5) . . . . ?
C6C C5C C4C C3C -2.8(7) . . . . ?
C6D C1D C2D C3D -1.2(10) . . . . ?
C1D C2D C3D C4D 0.9(10) . . . . ?
C5D C4D C3D C2D 0.0(9) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 2309012'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray and Chanreingam Long'
;Indian Institute of technology Guwahati
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_SHELXL_version_number           2018/3
_chemical_name_systematic        4
_chemical_name_common            4
_chemical_formula_moiety         'C66 H78 Ba2 Fe3 N6 O32, Cl, 8(O)'
_chemical_formula_sum            'C66 H78 Ba2 Cl Fe3 N6 O40'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         2073.02

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
_chemical_absolute_configuration syn

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

_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.
;

_cell_length_a                   27.067(7)
_cell_length_b                   13.513(3)
_cell_length_c                   12.427(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.042(11)
_cell_angle_gamma                90
_cell_volume                     4461.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      17.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.465
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23419
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         17.413
_diffrn_reflns_theta_full        17.413
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2783
_reflns_number_gt                2721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1028P)²+32.6897P] 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_abs_structure_details 
;
 Flack x determined using 1254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.117(10)
_refine_ls_number_reflns         2783
_refine_ls_number_parameters     495
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.115
_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
Ba Ba -0.41951(6) 0.02218(14) 0.02539(13) 0.0674(8) Uani 1 1 d . . . . .
Fe2 Fe -0.19838(13) 0.2454(2) -0.0253(3) 0.0324(11) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.1072(3) 0.500000 0.0369(15) Uani 1 2 d S T P . .
O2B O -0.2513(7) 0.1480(11) 0.0028(13) 0.045(5) Uani 1 1 d . . . . .
O4C O -0.2375(6) -0.0252(10) 0.1727(13) 0.043(4) Uani 1 1 d . . . . .
H4C H -0.258817 0.013296 0.140802 0.064 Uiso 1 1 d R U . . .
O2 O -0.4040(8) 0.1767(17) 0.1727(17) 0.095(7) Uani 1 1 d . . . . .
O1A O -0.4464(6) 0.1989(10) 0.5179(14) 0.046(5) Uani 1 1 d . . . . .
O3 O -0.500000 -0.124(3) 0.000000 0.108(13) Uani 1 2 d S T P . .
O1C O -0.3430(6) -0.3506(12) 0.0767(15) 0.039(4) Uani 1 1 d . . . . .
O4 O -0.4232(8) -0.1285(19) -0.1415(16) 0.095(8) Uani 1 1 d . . . . .
O1 O -0.500000 0.1574(19) 0.000000 0.054(7) Uani 1 2 d S T P . .
O5 O -0.4001(8) 0.1084(17) -0.1637(16) 0.090(7) Uani 1 1 d . . . . .
O2A O -0.5136(6) 0.0918(12) 0.3340(14) 0.042(4) Uani 1 1 d . . . . .
O1B O -0.1612(6) 0.2556(12) 0.1226(12) 0.041(3) Uani 1 1 d . . . . .
O2C O -0.3405(6) -0.1379(13) 0.0703(16) 0.040(4) Uani 1 1 d . . . . .
O3A O -0.4902(5) 0.0263(14) 0.1894(16) 0.050(4) Uani 1 1 d . . . . .
O4A O -0.5145(7) -0.1563(11) 0.3569(12) 0.051(5) Uani 1 1 d . . . . .
H4A H -0.517125 -0.211187 0.383420 0.077 Uiso 1 1 d R U . . .
O4B O -0.3434(6) 0.2845(14) -0.1437(15) 0.055(5) Uani 1 1 d . . . . .
H4B H -0.365440 0.315687 -0.184329 0.083 Uiso 1 1 d R U . . .
O3C O -0.3630(7) -0.0645(15) 0.2128(13) 0.051(5) Uani 1 1 d . . . . .
O3B O -0.3185(7) 0.1138(14) 0.0644(16) 0.065(6) Uani 1 1 d . . . . .
N1C N -0.2614(6) -0.2292(13) 0.1951(13) 0.025(3) Uani 1 1 d . . . . .
H1C H -0.227155 -0.207336 0.192624 0.030 Uiso 1 1 d R U . . .
N1A N -0.4474(6) -0.0115(13) 0.4777(15) 0.032(5) Uani 1 1 d . . . . .
H1A H -0.457349 -0.071041 0.513251 0.038 Uiso 1 1 d R U . . .
N1B N -0.2565(7) 0.3429(14) 0.0190(14) 0.030(5) Uani 1 1 d . . . . .
H1B H -0.269885 0.384498 -0.044518 0.036 Uiso 1 1 d R U . . .
C4A C -0.3827(9) 0.2746(18) 0.4352(19) 0.042(4) Uani 1 1 d . . . . .
H4AA H -0.399497 0.334836 0.431465 0.051 Uiso 1 1 calc R U . . .
C5A C -0.4035(10) 0.1933(19) 0.482(2) 0.042(4) Uani 1 1 d . . . . .
C7B C -0.2346(9) 0.4111(18) 0.110(2) 0.039(7) Uani 1 1 d . . . . .
H7BA H -0.207850 0.449452 0.088883 0.047 Uiso 1 1 calc R U . . .
H7BB H -0.260485 0.456807 0.123447 0.047 Uiso 1 1 calc R U . . .
C6A C -0.3767(9) 0.1027(17) 0.4878(16) 0.025(3) Uani 1 1 d . . . . .
C7A C -0.3960(7) 0.0164(19) 0.5351(15) 0.025(3) Uani 1 1 d . . . . .
H7AA H -0.396595 0.029527 0.611558 0.030 Uiso 1 1 calc R U . . .
H7AB H -0.373355 -0.038794 0.532239 0.030 Uiso 1 1 calc R U . . .
C6C C -0.3067(10) -0.3679(18) 0.266(2) 0.034(7) Uani 1 1 d . . . . .
C9A C -0.4645(10) -0.1446(17) 0.334(2) 0.042(7) Uani 1 1 d . . . . .
H9A H -0.466614 -0.154122 0.254581 0.050 Uiso 1 1 calc R U . . .
C5C C -0.3471(12) -0.3819(18) 0.175(3) 0.037(6) Uani 1 1 d . . . . .
C1C C -0.3137(11) -0.404(2) 0.366(3) 0.043(8) Uani 1 1 d . . . . .
H1CA H -0.287513 -0.396358 0.426217 0.052 Uiso 1 1 calc R U . . .
C8C C -0.2861(9) -0.1507(16) 0.2464(18) 0.030(6) Uani 1 1 d . . . . .
H8C H -0.293478 -0.175171 0.315842 0.036 Uiso 1 1 calc R U . . .
C9C C -0.2521(10) -0.0604(18) 0.269(2) 0.040(7) Uani 1 1 d . . . . .
H9C H -0.271221 -0.007755 0.296589 0.048 Uiso 1 1 calc R U . . .
C3C C -0.3956(12) -0.464(2) 0.299(3) 0.056(8) Uani 1 1 d . . . . .
H3C H -0.424762 -0.495909 0.308899 0.067 Uiso 1 1 calc R U . . .
C8A C -0.4498(8) -0.0363(18) 0.3608(18) 0.028(6) Uani 1 1 d . . . . .
H8A H -0.416497 -0.024749 0.343294 0.034 Uiso 1 1 calc R U . . .
C11A C -0.4877(10) 0.035(2) 0.290(2) 0.039(7) Uani 1 1 d . . . . .
C11B C -0.2904(11) 0.175(2) 0.039(2) 0.038(5) Uani 1 1 d . . . . .
C11C C -0.3343(10) -0.1155(18) 0.175(3) 0.035(7) Uani 1 1 d . U . . .
C2C C -0.3560(14) -0.4508(19) 0.384(2) 0.046(7) Uani 1 1 d . . . . .
H2C H -0.358044 -0.473707 0.453265 0.056 Uiso 1 1 calc R U . . .
C4C C -0.3912(13) -0.427(2) 0.194(3) 0.056(8) Uani 1 1 d . . . . .
H4CA H -0.418358 -0.433537 0.135625 0.068 Uiso 1 1 calc R U . . .
C7C C -0.2577(10) -0.3276(16) 0.2564(18) 0.036(7) Uani 1 1 d . . . . .
H7CA H -0.240377 -0.375097 0.218265 0.043 Uiso 1 1 calc R U . . .
H7CB H -0.237725 -0.318410 0.329245 0.043 Uiso 1 1 calc R U . . .
C10A C -0.4272(11) -0.217(2) 0.392(2) 0.065(9) Uani 1 1 d . . . . .
H10A H -0.417497 -0.197937 0.467905 0.098 Uiso 1 1 calc R U . . .
H10B H -0.398044 -0.218454 0.359029 0.098 Uiso 1 1 calc R U . . .
H10C H -0.442138 -0.281883 0.388295 0.098 Uiso 1 1 calc R U . . .
C3A C -0.3407(9) 0.270(2) 0.396(2) 0.042(4) Uani 1 1 d . . . . .
H3A H -0.329344 0.325311 0.364384 0.051 Uiso 1 1 calc R U . . .
C5B C -0.1789(10) 0.280(2) 0.214(2) 0.041(3) Uani 1 1 d . . . . .
C1B C -0.2276(10) 0.378(2) 0.308(3) 0.045(7) Uani 1 1 d . . . . .
H1BA H -0.250391 0.429485 0.307750 0.055 Uiso 1 1 calc R U . . .
C1A C -0.3326(9) 0.103(2) 0.449(2) 0.042(7) Uani 1 1 d . . . . .
H1AA H -0.314194 0.044081 0.454121 0.050 Uiso 1 1 calc R U . . .
C4B C -0.1613(9) 0.2253(19) 0.3078(19) 0.041(3) Uani 1 1 d . . . . .
H4BA H -0.139723 0.171572 0.308427 0.050 Uiso 1 1 calc R U . . .
C2A C -0.3137(10) 0.183(2) 0.403(2) 0.053(8) Uani 1 1 d . . . . .
H2A H -0.283691 0.179397 0.377536 0.063 Uiso 1 1 calc R U . . .
C6B C -0.2143(9) 0.3573(18) 0.214(2) 0.037(7) Uani 1 1 d . . . . .
C2B C -0.2116(13) 0.332(3) 0.405(3) 0.060(11) Uani 1 1 d . . . . .
H2B H -0.222528 0.350163 0.468268 0.072 Uiso 1 1 calc R U . . .
C10C C -0.2040(11) -0.077(2) 0.353(2) 0.069(9) Uani 1 1 d . . . . .
H10D H -0.190833 -0.141358 0.343675 0.104 Uiso 1 1 calc R U . . .
H10E H -0.211247 -0.071391 0.425829 0.104 Uiso 1 1 calc R U . . .
H10F H -0.179552 -0.027559 0.343912 0.104 Uiso 1 1 calc R U . . .
C3B C -0.1787(13) 0.257(3) 0.403(2) 0.073(12) Uani 1 1 d . . . . .
H3B H -0.166548 0.224761 0.468695 0.088 Uiso 1 1 calc R U . . .
C9B C -0.3479(9) 0.3099(19) -0.036(3) 0.048(8) Uani 1 1 d . . . . .
H9B H -0.374482 0.267559 -0.017985 0.058 Uiso 1 1 calc R U . . .
C8B C -0.3000(9) 0.2810(19) 0.040(2) 0.038(5) Uani 1 1 d . . . . .
H8B H -0.304731 0.297112 0.114724 0.045 Uiso 1 1 calc R U . . .
C10B C -0.3649(12) 0.415(3) -0.026(3) 0.096(12) Uani 1 1 d . . . . .
H10G H -0.344401 0.459009 -0.059998 0.144 Uiso 1 1 calc R U . . .
H10H H -0.361813 0.432043 0.049651 0.144 Uiso 1 1 calc R U . . .
H10I H -0.399467 0.421778 -0.062544 0.144 Uiso 1 1 calc R U . . .
O10 O -0.4679(13) 0.595(6) -0.385(5) 0.39(5) Uani 1 1 d . . . . .
O6 O -0.4893(9) 0.3094(19) 0.165(2) 0.110(8) Uani 1 1 d . . . . .
O7 O -0.4333(9) 0.3243(19) -0.2967(19) 0.114(8) Uani 1 1 d . . . . .
Cl Cl -0.500000 0.473(2) 0.000000 0.252(14) Uani 1 2 d S T P . .
O8 O -0.4355(10) 0.631(2) -0.082(2) 0.138(10) 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
Ba O2 2.76(2) . ?
Ba O5 2.76(2) . ?
Ba O3C 2.787(16) . ?
Ba O1 2.815(17) . ?
Ba O4 2.89(2) . ?
Ba O3 2.91(3) . ?
Ba O3B 2.96(2) . ?
Ba O2C 3.018(16) . ?
Ba O3A 3.052(17) . ?
Ba C11C 3.26(3) . ?
Ba O3A 3.256(18) 2_455 ?
Ba Ba 4.282(3) 2_455 ?
Fe2 O1C 1.903(17) 4_455 ?
Fe2 O1B 1.924(15) . ?
Fe2 O2B 2.024(18) . ?
Fe2 O2C 2.032(18) 4_455 ?
Fe2 N1B 2.201(19) . ?
Fe2 N1C 2.208(16) 4_455 ?
Fe1 O1A 1.889(15) . ?
Fe1 O1A 1.889(15) 2_456 ?
Fe1 O2A 2.036(18) 2_456 ?
Fe1 O2A 2.036(18) . ?
Fe1 N1A 2.198(17) . ?
Fe1 N1A 2.198(17) 2_456 ?
O2B C11B 1.28(3) . ?
O4C C9C 1.41(3) . ?
O4C H4C 0.8201 . ?
O1A C5A 1.32(3) . ?
O1C C5C 1.32(3) . ?
O2A C11A 1.23(3) . ?
O1B C5B 1.35(3) . ?
O2C C11C 1.32(3) . ?
O3A C11A 1.25(3) . ?
O4A C9A 1.45(3) . ?
O4A H4A 0.8200 . ?
O4B C9B 1.40(3) . ?
O4B H4B 0.8200 . ?
O3C C11C 1.20(3) . ?
O3B C11B 1.21(3) . ?
N1C C8C 1.46(3) . ?
N1C C7C 1.53(3) . ?
N1C H1C 0.9800 . ?
N1A C8A 1.48(3) . ?
N1A C7A 1.49(3) . ?
N1A H1A 0.9800 . ?
N1B C7B 1.49(3) . ?
N1B C8B 1.51(3) . ?
N1B H1B 0.9800 . ?
C4A C3A 1.32(3) . ?
C4A C5A 1.41(3) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.42(3) . ?
C7B C6B 1.49(4) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C6A C1A 1.37(3) . ?
C6A C7A 1.45(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C6C C1C 1.39(3) . ?
C6C C5C 1.43(3) . ?
C6C C7C 1.46(3) . ?
C9A C10A 1.49(3) . ?
C9A C8A 1.54(3) . ?
C9A H9A 0.9800 . ?
C5C C4C 1.40(4) . ?
C1C C2C 1.36(3) . ?
C1C H1CA 0.9300 . ?
C8C C11C 1.51(3) . ?
C8C C9C 1.52(3) . ?
C8C H8C 0.9800 . ?
C9C C10C 1.52(4) . ?
C9C H9C 0.9800 . ?
C3C C2C 1.37(3) . ?
C3C C4C 1.42(4) . ?
C3C H3C 0.9300 . ?
C8A C11A 1.55(3) . ?
C8A H8A 0.9800 . ?
C11B C8B 1.46(4) . ?
C2C H2C 0.9300 . ?
C4C H4CA 0.9300 . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C3A C2A 1.37(4) . ?
C3A H3A 0.9300 . ?
C5B C4B 1.39(3) . ?
C5B C6B 1.42(3) . ?
C1B C6B 1.32(3) . ?
C1B C2B 1.35(4) . ?
C1B H1BA 0.9300 . ?
C1A C2A 1.37(3) . ?
C1A H1AA 0.9300 . ?
C4B C3B 1.42(4) . ?
C4B H4BA 0.9300 . ?
C2A H2A 0.9300 . ?
C2B C3B 1.34(4) . ?
C2B H2B 0.9300 . ?
C10C H10D 0.9600 . ?
C10C H10E 0.9600 . ?
C10C H10F 0.9600 . ?
C3B H3B 0.9300 . ?
C9B C8B 1.51(4) . ?
C9B C10B 1.51(4) . ?
C9B H9B 0.9800 . ?
C8B H8B 0.9800 . ?
C10B H10G 0.9600 . ?
C10B H10H 0.9600 . ?
C10B H10I 0.9600 . ?

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
O2 Ba O5 102.5(6) . . ?
O2 Ba O3C 76.9(6) . . ?
O5 Ba O3C 136.5(6) . . ?
O2 Ba O1 66.3(5) . . ?
O5 Ba O1 84.3(6) . . ?
O3C Ba O1 130.9(4) . . ?
O2 Ba O4 171.5(7) . . ?
O5 Ba O4 70.9(7) . . ?
O3C Ba O4 104.0(6) . . ?
O1 Ba O4 117.2(4) . . ?
O2 Ba O3 127.0(6) . . ?
O5 Ba O3 117.0(4) . . ?
O3C Ba O3 94.8(6) . . ?
O1 Ba O3 83.2(6) . . ?
O4 Ba O3 61.5(6) . . ?
O2 Ba O3B 63.6(6) . . ?
O5 Ba O3B 69.0(6) . . ?
O3C Ba O3B 72.4(5) . . ?
O1 Ba O3B 114.7(5) . . ?
O4 Ba O3B 108.4(6) . . ?
O3 Ba O3B 162.0(7) . . ?
O2 Ba O2C 114.1(6) . . ?
O5 Ba O2C 102.5(6) . . ?
O3C Ba O2C 44.7(5) . . ?
O1 Ba O2C 172.8(4) . . ?
O4 Ba O2C 63.5(5) . . ?
O3 Ba O2C 91.3(7) . . ?
O3B Ba O2C 70.7(5) . . ?
O2 Ba O3A 65.0(6) . . ?
O5 Ba O3A 143.7(6) . . ?
O3C Ba O3A 76.3(5) . . ?
O1 Ba O3A 59.5(4) . . ?
O4 Ba O3A 123.5(6) . . ?
O3 Ba O3A 62.2(5) . . ?
O3B Ba O3A 124.2(5) . . ?
O2C Ba O3A 113.7(5) . . ?
O2 Ba C11C 93.0(7) . . ?
O5 Ba C11C 119.9(7) . . ?
O3C Ba C11C 21.1(5) . . ?
O1 Ba C11C 152.0(6) . . ?
O4 Ba C11C 86.1(7) . . ?
O3 Ba C11C 96.1(7) . . ?
O3B Ba C11C 67.3(5) . . ?
O2C Ba C11C 23.9(6) . . ?
O3A Ba C11C 95.4(6) . . ?
O2 Ba O3A 121.8(6) . 2_455 ?
O5 Ba O3A 62.0(5) . 2_455 ?
O3C Ba O3A 153.9(5) . 2_455 ?
O1 Ba O3A 56.9(4) . 2_455 ?
O4 Ba O3A 60.5(5) . 2_455 ?
O3 Ba O3A 59.7(5) . 2_455 ?
O3B Ba O3A 130.7(5) . 2_455 ?
O2C Ba O3A 123.9(5) . 2_455 ?
O3A Ba O3A 94.5(5) . 2_455 ?
C11C Ba O3A 144.8(6) . 2_455 ?
O2 Ba Ba 96.8(4) . 2_455 ?
O5 Ba Ba 103.2(5) . 2_455 ?
O3C Ba Ba 120.2(4) . 2_455 ?
O1 Ba Ba 40.5(4) . 2_455 ?
O4 Ba Ba 90.0(4) . 2_455 ?
O3 Ba Ba 42.7(7) . 2_455 ?
O3B Ba Ba 155.2(4) . 2_455 ?
O2C Ba Ba 133.8(3) . 2_455 ?
O3A Ba Ba 49.3(3) . 2_455 ?
C11C Ba Ba 132.3(5) . 2_455 ?
O3A Ba Ba 45.3(3) 2_455 2_455 ?
O1C Fe2 O1B 97.8(8) 4_455 . ?
O1C Fe2 O2B 95.6(7) 4_455 . ?
O1B Fe2 O2B 98.0(7) . . ?
O1C Fe2 O2C 93.9(6) 4_455 4_455 ?
O1B Fe2 O2C 90.2(7) . 4_455 ?
O2B Fe2 O2C 166.5(7) . 4_455 ?
O1C Fe2 N1B 170.8(7) 4_455 . ?
O1B Fe2 N1B 89.2(7) . . ?
O2B Fe2 N1B 77.5(7) . . ?
O2C Fe2 N1B 92.0(7) 4_455 . ?
O1C Fe2 N1C 90.0(7) 4_455 4_455 ?
O1B Fe2 N1C 166.8(7) . 4_455 ?
O2B Fe2 N1C 91.8(7) . 4_455 ?
O2C Fe2 N1C 78.6(7) 4_455 4_455 ?
N1B Fe2 N1C 84.3(7) . 4_455 ?
O1A Fe1 O1A 98.0(9) . 2_456 ?
O1A Fe1 O2A 87.8(7) . 2_456 ?
O1A Fe1 O2A 99.9(7) 2_456 2_456 ?
O1A Fe1 O2A 99.9(7) . . ?
O1A Fe1 O2A 87.8(7) 2_456 . ?
O2A Fe1 O2A 168.2(10) 2_456 . ?
O1A Fe1 N1A 89.5(6) . . ?
O1A Fe1 N1A 165.0(7) 2_456 . ?
O2A Fe1 N1A 93.3(7) 2_456 . ?
O2A Fe1 N1A 78.1(7) . . ?
O1A Fe1 N1A 165.0(7) . 2_456 ?
O1A Fe1 N1A 89.5(6) 2_456 2_456 ?
O2A Fe1 N1A 78.1(7) 2_456 2_456 ?
O2A Fe1 N1A 93.3(7) . 2_456 ?
N1A Fe1 N1A 86.2(9) . 2_456 ?
C11B O2B Fe2 122.3(17) . . ?
C9C O4C H4C 109.8 . . ?
C5A O1A Fe1 128.8(13) . . ?
Ba O3 Ba 94.5(13) . 2_455 ?
C5C O1C Fe2 133.6(17) . 4_445 ?
Ba O1 Ba 99.0(8) . 2_455 ?
C11A O2A Fe1 120.1(15) . . ?
C5B O1B Fe2 127.8(14) . . ?
C11C O2C Fe2 118.4(15) . 4_445 ?
C11C O2C Ba 88.2(14) . . ?
Fe2 O2C Ba 153.0(9) 4_445 . ?
C11A O3A Ba 138.8(15) . . ?
C11A O3A Ba 135.5(15) . 2_455 ?
Ba O3A Ba 85.4(5) . 2_455 ?
C9A O4A H4A 109.7 . . ?
C9B O4B H4B 106.0 . . ?
C11C O3C Ba 102.1(16) . . ?
C11B O3B Ba 148.5(17) . . ?
C8C N1C C7C 114.0(16) . . ?
C8C N1C Fe2 110.3(13) . 4_445 ?
C7C N1C Fe2 108.3(12) . 4_445 ?
C8C N1C H1C 108.1 . . ?
C7C N1C H1C 107.8 . . ?
Fe2 N1C H1C 108.2 4_445 . ?
C8A N1A C7A 113.0(16) . . ?
C8A N1A Fe1 112.4(13) . . ?
C7A N1A Fe1 108.9(13) . . ?
C8A N1A H1A 107.0 . . ?
C7A N1A H1A 107.8 . . ?
Fe1 N1A H1A 107.5 . . ?
C7B N1B C8B 114.5(17) . . ?
C7B N1B Fe2 111.2(13) . . ?
C8B N1B Fe2 109.4(14) . . ?
C7B N1B H1B 106.9 . . ?
C8B N1B H1B 106.1 . . ?
Fe2 N1B H1B 108.3 . . ?
C3A C4A C5A 124(3) . . ?
C3A C4A H4AA 118.2 . . ?
C5A C4A H4AA 118.2 . . ?
O1A C5A C4A 123(2) . . ?
O1A C5A C6A 120(2) . . ?
C4A C5A C6A 117(2) . . ?
C6B C7B N1B 112(2) . . ?
C6B C7B H7BA 109.1 . . ?
N1B C7B H7BA 109.1 . . ?
C6B C7B H7BB 109.1 . . ?
N1B C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.8 . . ?
C1A C6A C5A 117(2) . . ?
C1A C6A C7A 123(2) . . ?
C5A C6A C7A 120(2) . . ?
C6A C7A N1A 112.8(17) . . ?
C6A C7A H7AA 109.0 . . ?
N1A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
N1A C7A H7AB 109.0 . . ?
H7AA C7A H7AB 107.8 . . ?
C1C C6C C5C 117(2) . . ?
C1C C6C C7C 119(3) . . ?
C5C C6C C7C 124(3) . . ?
O4A C9A C10A 114(2) . . ?
O4A C9A C8A 105.8(19) . . ?
C10A C9A C8A 113(2) . . ?
O4A C9A H9A 108.0 . . ?
C10A C9A H9A 108.0 . . ?
C8A C9A H9A 108.0 . . ?
O1C C5C C4C 121(3) . . ?
O1C C5C C6C 120(3) . . ?
C4C C5C C6C 118(2) . . ?
C2C C1C C6C 125(2) . . ?
C2C C1C H1CA 117.6 . . ?
C6C C1C H1CA 117.6 . . ?
N1C C8C C11C 113(2) . . ?
N1C C8C C9C 110.5(18) . . ?
C11C C8C C9C 106.3(18) . . ?
N1C C8C H8C 109.0 . . ?
C11C C8C H8C 109.0 . . ?
C9C C8C H8C 109.0 . . ?
O4C C9C C10C 107(2) . . ?
O4C C9C C8C 111.7(19) . . ?
C10C C9C C8C 115(2) . . ?
O4C C9C H9C 107.7 . . ?
C10C C9C H9C 107.7 . . ?
C8C C9C H9C 107.7 . . ?
C2C C3C C4C 118(2) . . ?
C2C C3C H3C 120.9 . . ?
C4C C3C H3C 120.9 . . ?
N1A C8A C9A 113.1(19) . . ?
N1A C8A C11A 108.3(19) . . ?
C9A C8A C11A 110.6(19) . . ?
N1A C8A H8A 108.2 . . ?
C9A C8A H8A 108.2 . . ?
C11A C8A H8A 108.2 . . ?
O2A C11A O3A 125(2) . . ?
O2A C11A C8A 121(2) . . ?
O3A C11A C8A 114(3) . . ?
O3B C11B O2B 120(3) . . ?
O3B C11B C8B 123(3) . . ?
O2B C11B C8B 117(3) . . ?
O3C C11C O2C 123(2) . . ?
O3C C11C C8C 120(3) . . ?
O2C C11C C8C 116(2) . . ?
O3C C11C Ba 56.8(13) . . ?
O2C C11C Ba 67.9(13) . . ?
C8C C11C Ba 162.8(15) . . ?
C1C C2C C3C 120(2) . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?
C5C C4C C3C 122(3) . . ?
C5C C4C H4CA 119.0 . . ?
C3C C4C H4CA 119.0 . . ?
C6C C7C N1C 113(2) . . ?
C6C C7C H7CA 109.0 . . ?
N1C C7C H7CA 109.0 . . ?
C6C C7C H7CB 109.0 . . ?
N1C C7C H7CB 109.0 . . ?
H7CA C7C H7CB 107.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C4A C3A C2A 120(2) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
O1B C5B C4B 117(2) . . ?
O1B C5B C6B 122(2) . . ?
C4B C5B C6B 121(2) . . ?
C6B C1B C2B 127(3) . . ?
C6B C1B H1BA 116.7 . . ?
C2B C1B H1BA 116.7 . . ?
C6A C1A C2A 124(2) . . ?
C6A C1A H1AA 117.9 . . ?
C2A C1A H1AA 117.9 . . ?
C5B C4B C3B 115(3) . . ?
C5B C4B H4BA 122.5 . . ?
C3B C4B H4BA 122.5 . . ?
C1A C2A C3A 118(2) . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A H2A 121.1 . . ?
C1B C6B C5B 117(2) . . ?
C1B C6B C7B 123(3) . . ?
C5B C6B C7B 120(2) . . ?
C3B C2B C1B 116(3) . . ?
C3B C2B H2B 122.1 . . ?
C1B C2B H2B 122.1 . . ?
C9C C10C H10D 109.5 . . ?
C9C C10C H10E 109.5 . . ?
H10D C10C H10E 109.5 . . ?
C9C C10C H10F 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C2B C3B C4B 124(3) . . ?
C2B C3B H3B 117.8 . . ?
C4B C3B H3B 117.8 . . ?
O4B C9B C8B 109(2) . . ?
O4B C9B C10B 113(2) . . ?
C8B C9B C10B 116(2) . . ?
O4B C9B H9B 106.3 . . ?
C8B C9B H9B 106.3 . . ?
C10B C9B H9B 106.3 . . ?
C11B C8B C9B 112(2) . . ?
C11B C8B N1B 113(2) . . ?
C9B C8B N1B 111(2) . . ?
C11B C8B H8B 106.8 . . ?
C9B C8B H8B 106.8 . . ?
N1B C8B H8B 106.8 . . ?
C9B C10B H10G 109.5 . . ?
C9B C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C9B C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?

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
O1A Fe1 O1A C5A -143(2) 2_456 . . . ?
O2A Fe1 O1A C5A 118(2) 2_456 . . . ?
O2A Fe1 O1A C5A -54(2) . . . . ?
N1A Fe1 O1A C5A 24(2) . . . . ?
N1A Fe1 O1A C5A 98(3) 2_456 . . . ?
Fe1 O1A C5A C4A 137.4(19) . . . . ?
Fe1 O1A C5A C6A -42(3) . . . . ?
C3A C4A C5A O1A -178(2) . . . . ?
C3A C4A C5A C6A 1(3) . . . . ?
C8B N1B C7B C6B 61(3) . . . . ?
Fe2 N1B C7B C6B -64(2) . . . . ?
O1A C5A C6A C1A -180(2) . . . . ?
C4A C5A C6A C1A 1(3) . . . . ?
O1A C5A C6A C7A -1(3) . . . . ?
C4A C5A C6A C7A 179.9(19) . . . . ?
C1A C6A C7A N1A -123(2) . . . . ?
C5A C6A C7A N1A 58(3) . . . . ?
C8A N1A C7A C6A 61(2) . . . . ?
Fe1 N1A C7A C6A -64.9(18) . . . . ?
Fe2 O1C C5C C4C 157.5(18) 4_445 . . . ?
Fe2 O1C C5C C6C -21(3) 4_445 . . . ?
C1C C6C C5C O1C -179(2) . . . . ?
C7C C6C C5C O1C -6(3) . . . . ?
C1C C6C C5C C4C 2(3) . . . . ?
C7C C6C C5C C4C 176(2) . . . . ?
C5C C6C C1C C2C -1(4) . . . . ?
C7C C6C C1C C2C -174(2) . . . . ?
C7C N1C C8C C11C -117(2) . . . . ?
Fe2 N1C C8C C11C 5(2) 4_445 . . . ?
C7C N1C C8C C9C 124.4(19) . . . . ?
Fe2 N1C C8C C9C -113.5(16) 4_445 . . . ?
N1C C8C C9C O4C 57(2) . . . . ?
C11C C8C C9C O4C -66(2) . . . . ?
N1C C8C C9C C10C -65(3) . . . . ?
C11C C8C C9C C10C 172(2) . . . . ?
C7A N1A C8A C9A 116(2) . . . . ?
Fe1 N1A C8A C9A -120.1(18) . . . . ?
C7A N1A C8A C11A -120.8(19) . . . . ?
Fe1 N1A C8A C11A 3(2) . . . . ?
O4A C9A C8A N1A 62(2) . . . . ?
C10A C9A C8A N1A -63(3) . . . . ?
O4A C9A C8A C11A -60(2) . . . . ?
C10A C9A C8A C11A 175(2) . . . . ?
Fe1 O2A C11A O3A -173.8(19) . . . . ?
Fe1 O2A C11A C8A 9(3) . . . . ?
Ba O3A C11A O2A 131(2) . . . . ?
Ba O3A C11A O2A -40(4) 2_455 . . . ?
Ba O3A C11A C8A -51(4) . . . . ?
Ba O3A C11A C8A 137.4(18) 2_455 . . . ?
N1A C8A C11A O2A -8(3) . . . . ?
C9A C8A C11A O2A 117(2) . . . . ?
N1A C8A C11A O3A 174.9(19) . . . . ?
C9A C8A C11A O3A -61(3) . . . . ?
Ba O3B C11B O2B -116(3) . . . . ?
Ba O3B C11B C8B 61(4) . . . . ?
Fe2 O2B C11B O3B -172.8(17) . . . . ?
Fe2 O2B C11B C8B 10(3) . . . . ?
Ba O3C C11C O2C -15(2) . . . . ?
Ba O3C C11C C8C 160.0(17) . . . . ?
Fe2 O2C C11C O3C -162.3(18) 4_445 . . . ?
Ba O2C C11C O3C 13(2) . . . . ?
Fe2 O2C C11C C8C 23(2) 4_445 . . . ?
Ba O2C C11C C8C -161.6(17) . . . . ?
Fe2 O2C C11C Ba -175.6(12) 4_445 . . . ?
N1C C8C C11C O3C 167(2) . . . . ?
C9C C8C C11C O3C -72(3) . . . . ?
N1C C8C C11C O2C -18(3) . . . . ?
C9C C8C C11C O2C 103(2) . . . . ?
N1C C8C C11C Ba -117(6) . . . . ?
C9C C8C C11C Ba 4(8) . . . . ?
C6C C1C C2C C3C 0(4) . . . . ?
C4C C3C C2C C1C 0(4) . . . . ?
O1C C5C C4C C3C 178(2) . . . . ?
C6C C5C C4C C3C -3(3) . . . . ?
C2C C3C C4C C5C 2(4) . . . . ?
C1C C6C C7C N1C -134(2) . . . . ?
C5C C6C C7C N1C 53(3) . . . . ?
C8C N1C C7C C6C 60(2) . . . . ?
Fe2 N1C C7C C6C -63(2) 4_445 . . . ?
C5A C4A C3A C2A -2(4) . . . . ?
Fe2 O1B C5B C4B 137.5(18) . . . . ?
Fe2 O1B C5B C6B -42(3) . . . . ?
C5A C6A C1A C2A -2(3) . . . . ?
C7A C6A C1A C2A 179(2) . . . . ?
O1B C5B C4B C3B 176.6(19) . . . . ?
C6B C5B C4B C3B -4(3) . . . . ?
C6A C1A C2A C3A 0(4) . . . . ?
C4A C3A C2A C1A 1(4) . . . . ?
C2B C1B C6B C5B -1(4) . . . . ?
C2B C1B C6B C7B 179(2) . . . . ?
O1B C5B C6B C1B -177(2) . . . . ?
C4B C5B C6B C1B 4(3) . . . . ?
O1B C5B C6B C7B 2(3) . . . . ?
C4B C5B C6B C7B -177(2) . . . . ?
N1B C7B C6B C1B -127(2) . . . . ?
N1B C7B C6B C5B 54(3) . . . . ?
C6B C1B C2B C3B 0(4) . . . . ?
C1B C2B C3B C4B -1(4) . . . . ?
C5B C4B C3B C2B 3(4) . . . . ?
O3B C11B C8B C9B -62(3) . . . . ?
O2B C11B C8B C9B 115(3) . . . . ?
O3B C11B C8B N1B 173(2) . . . . ?
O2B C11B C8B N1B -11(3) . . . . ?
O4B C9B C8B C11B -61(3) . . . . ?
C10B C9B C8B C11B 171(3) . . . . ?
O4B C9B C8B N1B 66(2) . . . . ?
C10B C9B C8B N1B -62(3) . . . . ?
C7B N1B C8B C11B -119(2) . . . . ?
Fe2 N1B C8B C11B 6(2) . . . . ?
C7B N1B C8B C9B 114(2) . . . . ?
Fe2 N1B C8B C9B -120.5(19) . . . . ?

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
_geom_hbond_publ_flag
O4C H4C O2B 0.82 2.54 3.13(2) 129.9 . yes
O4C H4C O3B 0.82 2.18 3.00(2) 176.1 . yes
O4B H4B O7 0.82 2.09 2.84(3) 152.1 . yes
N1C H1C O4B 0.98 2.12 3.03(2) 155.0 4_445 yes
N1A H1A O4A 0.98 2.23 3.15(2) 155.7 2_456 yes
N1B H1B O4C 0.98 2.05 2.95(2) 153.1 4_455 yes
C8A H8A O3C 0.98 2.43 3.27(3) 143.5 . yes

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2309011'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray and Chanreingam Long'
;Indian Institute of technology Guwahati
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_SHELXL_version_number           2018/3
_chemical_name_systematic        3
_chemical_name_common            3
_chemical_formula_moiety         'C44 H52 Fe2 K2 N4 O18, C O'
_chemical_formula_sum            'C45 H49 Fe2 K2 N4 O19'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1139.78

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration syn

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

_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.
;

_cell_length_a                   7.8208(11)
_cell_length_b                   17.044(2)
_cell_length_c                   19.280(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.509(4)
_cell_angle_gamma                90
_cell_volume                     2562.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.98
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1178
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39791
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         21.992
_diffrn_reflns_theta_full        21.992
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6271
_reflns_number_gt                5952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0364P)²+2.0436P] 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_abs_structure_details 
;
 Flack x determined using 2664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(6)
_refine_ls_number_reflns         6271
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 -0.40565(10) 0.08588(5) -0.14103(4) 0.0307(2) Uani 1 1 d . . . . .
Fe2 Fe -0.38933(10) 0.27592(5) -0.50724(4) 0.0294(2) Uani 1 1 d . . . . .
K1 K -0.0984(2) 0.15389(9) -0.40662(9) 0.0514(4) Uani 1 1 d . . . . .
K2 K -0.3184(2) 0.58581(10) -0.70499(7) 0.0495(4) Uani 1 1 d . . . . .
O00C O -0.6705(5) 0.4286(3) -0.6174(2) 0.0420(12) Uani 1 1 d . . . . .
H00C H -0.755865 0.455893 -0.625833 0.063 Uiso 1 1 d R U . . .
O1A O -0.5240(6) 0.1686(3) -0.1906(2) 0.0392(11) Uani 1 1 d . . . . .
O1B O -0.5458(5) 0.0044(3) -0.1828(2) 0.0384(11) Uani 1 1 d . . . . .
O1C O -0.2544(5) 0.2945(2) -0.4220(2) 0.0368(11) Uani 1 1 d . . . . .
O1D O -0.2589(6) 0.1865(3) -0.5320(2) 0.0421(12) Uani 1 1 d . . . . .
O2A O -0.2255(6) 0.0701(3) -0.2095(2) 0.0472(12) Uani 1 1 d . . . . .
O2B O -0.5299(5) 0.0939(3) -0.0534(2) 0.0376(10) Uani 1 1 d . . . . .
O2C O -0.5720(6) 0.2097(2) -0.4676(2) 0.0401(11) Uani 1 1 d . . . . .
O2D O -0.2673(5) 0.3547(3) -0.5642(2) 0.0353(11) Uani 1 1 d . . . . .
O2E O -0.0265(6) 0.0052(3) -0.3620(3) 0.0632(15) Uani 1 1 d . . . . .
O3A O -0.0159(6) 0.1265(3) -0.2622(2) 0.0562(14) Uani 1 1 d . . . . .
O3B O -0.5474(7) 0.0613(3) 0.0571(2) 0.0646(16) Uani 1 1 d . . . . .
O3C O -0.7751(6) 0.2048(3) -0.3936(2) 0.0447(12) Uani 1 1 d . . . . .
O3D O -0.2749(6) 0.4312(3) -0.6574(2) 0.0500(13) Uani 1 1 d . . . . .
O3E O -0.4248(6) 0.0873(3) -0.3886(3) 0.0717(16) Uani 1 1 d . . . . .
O4A O 0.1047(6) 0.1004(3) -0.0937(2) 0.0535(13) Uani 1 1 d . . . . .
H4A H 0.204084 0.091162 -0.079194 0.080 Uiso 1 1 d R U . . .
O4B O -0.1336(6) 0.1055(3) 0.0354(2) 0.0462(12) Uani 1 1 d . . . . .
H4B H -0.034039 0.114146 0.049929 0.069 Uiso 1 1 d R U . . .
O4C O -0.9009(6) 0.3244(3) -0.5248(3) 0.0567(14) Uani 1 1 d . . . . .
H4C H -0.997377 0.335878 -0.541360 0.085 Uiso 1 1 d R U . . .
N1A N -0.2171(6) 0.1722(3) -0.1038(3) 0.0313(13) Uani 1 1 d . . . . .
H1A H -0.154241 0.149024 -0.062822 0.038 Uiso 1 1 d R U . . .
N1B N -0.2657(6) -0.0003(3) -0.0722(3) 0.0346(13) Uani 1 1 d . . . . .
H1B H -0.144463 0.014894 -0.069051 0.041 Uiso 1 1 d R U . . .
N1C N -0.5638(6) 0.3654(3) -0.4753(2) 0.0276(12) Uani 1 1 d . . . . .
H1C H -0.628754 0.384029 -0.517628 0.033 Uiso 1 1 d R U . . .
N1D N -0.5422(6) 0.2712(3) -0.6080(2) 0.0307(11) Uani 1 1 d . . . . .
H1D H -0.661508 0.282526 -0.599267 0.037 Uiso 1 1 d R U . . .
C1A C -0.4370(9) 0.3665(4) -0.1257(4) 0.0456(19) Uani 1 1 d . . . . .
H1AA H -0.369179 0.392467 -0.091156 0.055 Uiso 1 1 calc R U . . .
C1B C -0.5022(13) -0.1825(5) -0.0913(4) 0.064(2) Uani 1 1 d . . . . .
H1BA H -0.421035 -0.211395 -0.064270 0.077 Uiso 1 1 calc R U . . .
C1C C -0.3505(9) 0.4699(4) -0.3244(4) 0.0478(19) Uani 1 1 d . . . . .
H1CA H -0.418291 0.514751 -0.328263 0.057 Uiso 1 1 calc R U . . .
C1D C -0.3228(11) 0.1406(5) -0.7158(4) 0.062(2) Uani 1 1 d . . . . .
H1DA H -0.409311 0.140635 -0.751758 0.075 Uiso 1 1 calc R U . . .
C2A C -0.5502(9) 0.4096(4) -0.1689(4) 0.0473(19) Uani 1 1 d . . . . .
H2A H -0.559658 0.463579 -0.163366 0.057 Uiso 1 1 calc R U . . .
C2B C -0.6627(14) -0.2122(6) -0.1057(4) 0.079(3) Uani 1 1 d . . . . .
H2B H -0.688585 -0.261992 -0.089906 0.095 Uiso 1 1 calc R U . . .
C2C C -0.2437(10) 0.4586(5) -0.2652(4) 0.054(2) Uani 1 1 d . . . . .
H2C H -0.239818 0.495229 -0.229383 0.065 Uiso 1 1 calc R U . . .
C2D C -0.1586(12) 0.1161(5) -0.7290(5) 0.074(3) Uani 1 1 d . . . . .
H2D H -0.135619 0.098825 -0.773070 0.089 Uiso 1 1 calc R U . . .
C3A C -0.6496(10) 0.3706(4) -0.2207(4) 0.0502(19) Uani 1 1 d . . . . .
H3A H -0.725199 0.398703 -0.250975 0.060 Uiso 1 1 calc R U . . .
C3B C -0.7856(12) -0.1700(6) -0.1430(5) 0.075(3) Uani 1 1 d . . . . .
H3B H -0.895326 -0.190556 -0.151701 0.090 Uiso 1 1 calc R U . . .
C3C C -0.1438(10) 0.3933(5) -0.2598(4) 0.050(2) Uani 1 1 d . . . . .
H3C H -0.070051 0.386180 -0.220024 0.060 Uiso 1 1 calc R U . . .
C3D C -0.0322(11) 0.1178(5) -0.6761(5) 0.071(3) Uani 1 1 d . . . . .
H3D H 0.078134 0.102066 -0.684577 0.086 Uiso 1 1 calc R U . . .
C4A C -0.6365(8) 0.2906(4) -0.2274(3) 0.0397(17) Uani 1 1 d . . . . .
H4AA H -0.704378 0.265240 -0.262307 0.048 Uiso 1 1 calc R U . . .
C4B C -0.7472(10) -0.0957(5) -0.1682(4) 0.054(2) Uani 1 1 d . . . . .
H4BA H -0.831899 -0.066457 -0.193011 0.065 Uiso 1 1 calc R U . . .
C4C C -0.1490(9) 0.3380(4) -0.3111(3) 0.0430(18) Uani 1 1 d . . . . .
H4CA H -0.081530 0.293189 -0.305499 0.052 Uiso 1 1 calc R U . . .
C4D C -0.0641(9) 0.1420(4) -0.6111(4) 0.0504(19) Uani 1 1 d . . . . .
H4D H 0.024885 0.143146 -0.576195 0.061 Uiso 1 1 calc R U . . .
C5A C -0.5249(8) 0.2470(4) -0.1836(3) 0.0359(16) Uani 1 1 d . . . . .
C5B C -0.5813(8) -0.0652(4) -0.1562(3) 0.0371(16) Uani 1 1 d . . . . .
C5C C -0.2561(8) 0.3487(4) -0.3722(3) 0.0314(15) Uani 1 1 d . . . . .
C5D C -0.2274(9) 0.1649(4) -0.5962(4) 0.0411(17) Uani 1 1 d . . . . .
C6A C -0.4208(8) 0.2862(4) -0.1318(3) 0.0345(16) Uani 1 1 d . . . . .
C6B C -0.4579(10) -0.1083(4) -0.1170(3) 0.0444(19) Uani 1 1 d . . . . .
C6C C -0.3600(7) 0.4161(4) -0.3787(3) 0.0329(16) Uani 1 1 d . . . . .
C6D C -0.3594(9) 0.1649(4) -0.6504(4) 0.0424(18) Uani 1 1 d . . . . .
C7A C -0.2992(9) 0.2433(4) -0.0794(3) 0.0398(17) Uani 1 1 d . . . . .
H7AA H -0.209717 0.279585 -0.062757 0.048 Uiso 1 1 calc R U . . .
H7AB H -0.362444 0.229188 -0.039930 0.048 Uiso 1 1 calc R U . . .
C7B C -0.2773(9) -0.0785(4) -0.1046(4) 0.0469(19) Uani 1 1 d . . . . .
H7BA H -0.211537 -0.115320 -0.074843 0.056 Uiso 1 1 calc R U . . .
H7BB H -0.225717 -0.076406 -0.148686 0.056 Uiso 1 1 calc R U . . .
C7C C -0.4691(8) 0.4338(4) -0.4443(4) 0.0369(16) Uani 1 1 d . . . . .
H7CA H -0.551198 0.474223 -0.434539 0.044 Uiso 1 1 calc R U . . .
H7CB H -0.396352 0.454848 -0.478364 0.044 Uiso 1 1 calc R U . . .
C7D C -0.5366(8) 0.1895(4) -0.6354(4) 0.0412(17) Uani 1 1 d . . . . .
H7DA H -0.611613 0.185728 -0.677848 0.049 Uiso 1 1 calc R U . . .
H7DB H -0.579471 0.153719 -0.601698 0.049 Uiso 1 1 calc R U . . .
C8A C -0.0898(8) 0.1836(4) -0.1557(3) 0.0369(16) Uani 1 1 d . . . . .
H8A H -0.105997 0.235983 -0.176178 0.044 Uiso 1 1 calc R U . . .
C8B C -0.3218(8) 0.0031(4) -0.0006(3) 0.0359(16) Uani 1 1 d . . . . .
H8B H -0.357998 -0.049881 0.011507 0.043 Uiso 1 1 calc R U . . .
C8C C -0.6903(8) 0.3313(4) -0.4303(3) 0.0303(15) Uani 1 1 d . . . . .
H8C H -0.664886 0.350269 -0.382624 0.036 Uiso 1 1 calc R U . . .
C8D C -0.4876(8) 0.3318(4) -0.6569(3) 0.0308(15) Uani 1 1 d . . . . .
H8D H -0.453454 0.304913 -0.698579 0.037 Uiso 1 1 calc R U . . .
C9A C 0.0938(8) 0.1770(4) -0.1233(4) 0.0408(17) Uani 1 1 d . . . . .
H9A H 0.172272 0.180143 -0.160451 0.049 Uiso 1 1 calc R U . . .
C9B C -0.1795(9) 0.0276(4) 0.0532(3) 0.0460(19) Uani 1 1 d . . . . .
H9B H -0.226211 0.028839 0.098871 0.055 Uiso 1 1 calc R U . . .
C9C C -0.8746(8) 0.3552(4) -0.4553(4) 0.0415(18) Uani 1 1 d . . . . .
H9C H -0.953413 0.328336 -0.426218 0.050 Uiso 1 1 calc R U . . .
C9D C -0.6311(8) 0.3884(4) -0.6795(3) 0.0373(17) Uani 1 1 d . . . . .
H9D H -0.588333 0.426597 -0.711970 0.045 Uiso 1 1 calc R U . . .
C10A C 0.1446(10) 0.2395(5) -0.0688(4) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.136219 0.290499 -0.089977 0.091 Uiso 1 1 calc R U . . .
H10Bq H 0.069041 0.236758 -0.031982 0.091 Uiso 1 1 calc R U . . .
H10Cq H 0.260418 0.230565 -0.050214 0.091 Uiso 1 1 calc R U . . .
C10B C -0.0284(10) -0.0269(5) 0.0573(5) 0.072(3) Uani 1 1 d . . . . .
H10B H 0.017019 -0.030051 0.012498 0.108 Uiso 1 1 calc R U . . .
H10C H -0.063904 -0.078111 0.071036 0.108 Uiso 1 1 calc R U . . .
H10D H 0.058459 -0.007370 0.090817 0.108 Uiso 1 1 calc R U . . .
C10C C -0.9088(10) 0.4407(5) -0.4521(5) 0.069(2) Uani 1 1 d . . . . .
H10E H -0.889449 0.458374 -0.404869 0.103 Uiso 1 1 calc R U . . .
H10F H -0.833335 0.468114 -0.480683 0.103 Uiso 1 1 calc R U . . .
H10Gq H -1.025648 0.450825 -0.468655 0.103 Uiso 1 1 calc R U . . .
C10D C -0.7868(9) 0.3473(5) -0.7146(4) 0.054(2) Uani 1 1 d . . . . .
H10G H -0.836090 0.313429 -0.681692 0.081 Uiso 1 1 calc R U . . .
H10H H -0.752844 0.316761 -0.752994 0.081 Uiso 1 1 calc R U . . .
H10I H -0.870038 0.385685 -0.731178 0.081 Uiso 1 1 calc R U . . .
C11A C -0.1128(9) 0.1232(4) -0.2135(3) 0.0411(18) Uani 1 1 d . . . . .
C11B C -0.4796(8) 0.0576(4) 0.0020(4) 0.0374(17) Uani 1 1 d . . . . .
C11C C -0.6804(8) 0.2419(4) -0.4302(3) 0.0326(16) Uani 1 1 d . . . . .
C11D C -0.3317(8) 0.3763(4) -0.6247(3) 0.0326(16) Uani 1 1 d . . . . .
O1E O 0.1837(7) 0.1427(5) 0.0928(4) 0.105(3) Uani 1 1 d . . . . .
C1E C 0.2152(13) 0.1685(6) 0.1579(5) 0.083(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 O1A 1.902(4) . ?
Fe1 O1B 1.907(4) . ?
Fe1 O2B 2.020(4) . ?
Fe1 O2A 2.023(4) . ?
Fe1 N1A 2.166(5) . ?
Fe1 N1B 2.211(5) . ?
Fe1 K2 3.5303(16) 2_444 ?
Fe2 O1C 1.909(4) . ?
Fe2 O1D 1.915(4) . ?
Fe2 O2C 2.017(4) . ?
Fe2 O2D 2.021(4) . ?
Fe2 N1C 2.167(5) . ?
Fe2 N1D 2.201(5) . ?
Fe2 K1 3.5457(17) . ?
K1 O3C 2.666(5) 1_655 ?
K1 O1D 2.692(5) . ?
K1 O1C 2.695(4) . ?
K1 O2E 2.721(6) . ?
K1 O3E 2.840(5) . ?
K1 O3A 2.847(5) . ?
K1 K2 3.937(2) 2_544 ?
K2 O1A 2.679(4) 2_454 ?
K2 O1B 2.716(5) 2_454 ?
K2 O3E 2.803(5) 2_454 ?
K2 O3D 2.802(5) . ?
K2 O3A 2.824(5) 2_554 ?
K2 O3C 2.836(5) 2_454 ?
K2 O2E 3.207(5) 2_554 ?
O00C C9D 1.434(7) . ?
O00C H00C 0.8200 . ?
O1A C5A 1.343(8) . ?
O1B C5B 1.331(8) . ?
O1C C5C 1.333(7) . ?
O1D C5D 1.333(8) . ?
O2A C11A 1.269(8) . ?
O2B C11B 1.269(7) . ?
O2C C11C 1.279(8) . ?
O2D C11D 1.288(8) . ?
O3A C11A 1.253(8) . ?
O3B C11B 1.226(8) . ?
O3C C11C 1.237(7) . ?
O3D C11D 1.231(8) . ?
O4A C9A 1.426(8) . ?
O4A H4A 0.8200 . ?
O4B C9B 1.424(8) . ?
O4B H4B 0.8200 . ?
O4C C9C 1.438(8) . ?
O4C H4C 0.8200 . ?
N1A C7A 1.465(8) . ?
N1A C8A 1.480(8) . ?
N1A H1A 0.9801 . ?
N1B C7B 1.472(9) . ?
N1B C8B 1.481(8) . ?
N1B H1B 0.9799 . ?
N1C C7C 1.482(8) . ?
N1C C8C 1.485(8) . ?
N1C H1C 0.9800 . ?
N1D C8D 1.484(8) . ?
N1D C7D 1.492(8) . ?
N1D H1D 0.9801 . ?
C1A C6A 1.380(10) . ?
C1A C2A 1.379(10) . ?
C1A H1AA 0.9300 . ?
C1B C2B 1.361(12) . ?
C1B C6B 1.412(10) . ?
C1B H1BA 0.9300 . ?
C1C C2C 1.374(10) . ?
C1C C6C 1.388(9) . ?
C1C H1CA 0.9300 . ?
C1D C6D 1.379(10) . ?
C1D C2D 1.393(11) . ?
C1D H1DA 0.9300 . ?
C2A C3A 1.386(10) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.360(13) . ?
C2B H2B 0.9300 . ?
C2C C3C 1.359(10) . ?
C2C H2C 0.9300 . ?
C2D C3D 1.364(13) . ?
C2D H2D 0.9300 . ?
C3A C4A 1.374(10) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.398(11) . ?
C3B H3B 0.9300 . ?
C3C C4C 1.365(10) . ?
C3C H3C 0.9300 . ?
C3D C4D 1.360(11) . ?
C3D H3D 0.9300 . ?
C4A C5A 1.383(9) . ?
C4A H4AA 0.9300 . ?
C4B C5B 1.400(9) . ?
C4B H4BA 0.9300 . ?
C4C C5C 1.403(9) . ?
C4C H4CA 0.9300 . ?
C4D C5D 1.387(10) . ?
C4D H4D 0.9300 . ?
C5A C6A 1.408(9) . ?
C5B C6B 1.388(9) . ?
C5C C6C 1.407(9) . ?
C5D C6D 1.410(10) . ?
C6A C7A 1.519(9) . ?
C6B C7B 1.503(10) . ?
C6C C7C 1.500(9) . ?
C6D C7D 1.497(9) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8A C11A 1.518(9) . ?
C8A C9A 1.524(9) . ?
C8A H8A 0.9800 . ?
C8B C9B 1.520(9) . ?
C8B C11B 1.549(9) . ?
C8B H8B 0.9800 . ?
C8C C11C 1.525(9) . ?
C8C C9C 1.538(9) . ?
C8C H8C 0.9800 . ?
C8D C9D 1.517(9) . ?
C8D C11D 1.526(9) . ?
C8D H8D 0.9800 . ?
C9A C10A 1.527(10) . ?
C9A H9A 0.9800 . ?
C9B C10B 1.500(10) . ?
C9B H9B 0.9800 . ?
C9C C10C 1.483(10) . ?
C9C H9C 0.9800 . ?
C9D C10D 1.518(9) . ?
C9D H9D 0.9800 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10C H10E 0.9600 . ?
C10C H10F 0.9600 . ?
C10C H10G 0.9600 . ?
C10D H10G 0.9600 . ?
C10D H10H 0.9600 . ?
C10D H10I 0.9600 . ?
O1E C1E 1.335(10) . ?

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
O1A Fe1 O1B 94.99(17) . . ?
O1A Fe1 O2B 97.05(19) . . ?
O1B Fe1 O2B 95.98(19) . . ?
O1A Fe1 O2A 96.2(2) . . ?
O1B Fe1 O2A 91.99(18) . . ?
O2B Fe1 O2A 163.91(17) . . ?
O1A Fe1 N1A 87.39(19) . . ?
O1B Fe1 N1A 171.3(2) . . ?
O2B Fe1 N1A 92.07(18) . . ?
O2A Fe1 N1A 79.38(18) . . ?
O1A Fe1 N1B 172.8(2) . . ?
O1B Fe1 N1B 90.63(19) . . ?
O2B Fe1 N1B 77.91(18) . . ?
O2A Fe1 N1B 88.1(2) . . ?
N1A Fe1 N1B 87.71(19) . . ?
O1A Fe1 K2 48.45(13) . 2_444 ?
O1B Fe1 K2 49.61(13) . 2_444 ?
O2B Fe1 K2 113.65(12) . 2_444 ?
O2A Fe1 K2 82.09(13) . 2_444 ?
N1A Fe1 K2 129.38(14) . 2_444 ?
N1B Fe1 K2 138.24(14) . 2_444 ?
O1C Fe2 O1D 94.44(18) . . ?
O1C Fe2 O2C 97.27(19) . . ?
O1D Fe2 O2C 93.24(19) . . ?
O1C Fe2 O2D 96.02(18) . . ?
O1D Fe2 O2D 96.29(18) . . ?
O2C Fe2 O2D 162.98(17) . . ?
O1C Fe2 N1C 87.49(18) . . ?
O1D Fe2 N1C 171.96(19) . . ?
O2C Fe2 N1C 78.77(18) . . ?
O2D Fe2 N1C 91.26(18) . . ?
O1C Fe2 N1D 172.4(2) . . ?
O1D Fe2 N1D 90.82(19) . . ?
O2C Fe2 N1D 87.83(18) . . ?
O2D Fe2 N1D 77.99(18) . . ?
N1C Fe2 N1D 88.05(18) . . ?
O1C Fe2 K1 48.60(13) . . ?
O1D Fe2 K1 48.55(14) . . ?
O2C Fe2 K1 84.71(13) . . ?
O2D Fe2 K1 112.13(12) . . ?
N1C Fe2 K1 130.42(13) . . ?
N1D Fe2 K1 137.92(14) . . ?
O3C K1 O1D 112.88(15) 1_655 . ?
O3C K1 O1C 97.97(14) 1_655 . ?
O1D K1 O1C 62.79(13) . . ?
O3C K1 O2E 95.88(14) 1_655 . ?
O1D K1 O2E 123.12(16) . . ?
O1C K1 O2E 160.66(17) . . ?
O3C K1 O3E 166.75(16) 1_655 . ?
O1D K1 O3E 80.37(16) . . ?
O1C K1 O3E 88.01(16) . . ?
O2E K1 O3E 75.79(16) . . ?
O3C K1 O3A 79.68(14) 1_655 . ?
O1D K1 O3A 164.95(15) . . ?
O1C K1 O3A 108.59(15) . . ?
O2E K1 O3A 60.85(17) . . ?
O3E K1 O3A 87.22(15) . . ?
O3C K1 Fe2 115.06(11) 1_655 . ?
O1D K1 Fe2 32.21(9) . . ?
O1C K1 Fe2 32.09(9) . . ?
O2E K1 Fe2 145.81(11) . . ?
O3E K1 Fe2 75.95(12) . . ?
O3A K1 Fe2 135.86(12) . . ?
O3C K1 K2 46.06(10) 1_655 2_544 ?
O1D K1 K2 149.21(11) . 2_544 ?
O1C K1 K2 132.09(11) . 2_544 ?
O2E K1 K2 53.91(10) . 2_544 ?
O3E K1 K2 121.93(12) . 2_544 ?
O3A K1 K2 45.80(10) . 2_544 ?
Fe2 K1 K2 160.05(6) . 2_544 ?
O1A K2 O1B 62.74(12) 2_454 2_454 ?
O1A K2 O3E 99.69(17) 2_454 2_454 ?
O1B K2 O3E 105.21(15) 2_454 2_454 ?
O1A K2 O3D 141.09(15) 2_454 . ?
O1B K2 O3D 79.05(14) 2_454 . ?
O3E K2 O3D 82.69(17) 2_454 . ?
O1A K2 O3A 94.68(15) 2_454 2_554 ?
O1B K2 O3A 104.95(15) 2_454 2_554 ?
O3E K2 O3A 149.84(16) 2_454 2_554 ?
O3D K2 O3A 102.33(15) . 2_554 ?
O1A K2 O3C 101.92(15) 2_454 2_454 ?
O1B K2 O3C 164.49(14) 2_454 2_454 ?
O3E K2 O3C 73.87(15) 2_454 2_454 ?
O3D K2 O3C 115.78(15) . 2_454 ?
O3A K2 O3C 77.29(14) 2_554 2_454 ?
O1A K2 O2E 148.36(16) 2_454 2_554 ?
O1B K2 O2E 111.47(14) 2_454 2_554 ?
O3E K2 O2E 111.54(17) 2_454 2_554 ?
O3D K2 O2E 52.30(13) . 2_554 ?
O3A K2 O2E 55.36(15) 2_554 2_554 ?
O3C K2 O2E 82.64(14) 2_454 2_554 ?
O1A K2 Fe1 32.10(10) 2_454 2_454 ?
O1B K2 Fe1 32.34(9) 2_454 2_454 ?
O3E K2 Fe1 96.86(12) 2_454 2_454 ?
O3D K2 Fe1 109.02(11) . 2_454 ?
O3A K2 Fe1 109.08(11) 2_554 2_454 ?
O3C K2 Fe1 132.21(11) 2_454 2_454 ?
O2E K2 Fe1 141.08(12) 2_554 2_454 ?
O1A K2 K1 124.61(11) 2_454 2_554 ?
O1B K2 K1 147.27(11) 2_454 2_554 ?
O3E K2 K1 104.47(12) 2_454 2_554 ?
O3D K2 K1 91.39(10) . 2_554 ?
O3A K2 K1 46.28(10) 2_554 2_554 ?
O3C K2 K1 42.61(10) 2_454 2_554 ?
O2E K2 K1 43.29(10) 2_554 2_554 ?
Fe1 K2 K1 152.21(6) 2_454 2_554 ?
C9D O00C H00C 109.3 . . ?
C5A O1A Fe1 133.9(4) . . ?
C5A O1A K2 126.4(4) . 2_444 ?
Fe1 O1A K2 99.45(18) . 2_444 ?
C5B O1B Fe1 128.1(4) . . ?
C5B O1B K2 133.0(4) . 2_444 ?
Fe1 O1B K2 98.05(17) . 2_444 ?
C5C O1C Fe2 134.3(4) . . ?
C5C O1C K1 124.6(4) . . ?
Fe2 O1C K1 99.31(17) . . ?
C5D O1D Fe2 126.3(4) . . ?
C5D O1D K1 132.0(4) . . ?
Fe2 O1D K1 99.24(18) . . ?
C11A O2A Fe1 117.9(4) . . ?
C11B O2B Fe1 122.2(4) . . ?
C11C O2C Fe2 119.6(4) . . ?
C11D O2D Fe2 120.9(4) . . ?
K1 O2E K2 82.80(14) . 2_544 ?
C11A O3A K2 141.4(4) . 2_544 ?
C11A O3A K1 129.5(4) . . ?
K2 O3A K1 87.92(13) 2_544 . ?
C11C O3C K1 136.0(4) . 1_455 ?
C11C O3C K2 127.9(4) . 2_444 ?
K1 O3C K2 91.32(14) 1_455 2_444 ?
C11D O3D K2 147.4(4) . . ?
K2 O3E K1 141.2(2) 2_444 . ?
C9A O4A H4A 109.7 . . ?
C9B O4B H4B 109.7 . . ?
C9C O4C H4C 109.6 . . ?
C7A N1A C8A 116.4(5) . . ?
C7A N1A Fe1 111.3(4) . . ?
C8A N1A Fe1 109.9(4) . . ?
C7A N1A H1A 106.3 . . ?
C8A N1A H1A 106.1 . . ?
Fe1 N1A H1A 106.2 . . ?
C7B N1B C8B 114.7(5) . . ?
C7B N1B Fe1 109.6(4) . . ?
C8B N1B Fe1 111.4(4) . . ?
C7B N1B H1B 106.9 . . ?
C8B N1B H1B 106.8 . . ?
Fe1 N1B H1B 107.0 . . ?
C7C N1C C8C 114.1(5) . . ?
C7C N1C Fe2 111.2(3) . . ?
C8C N1C Fe2 110.7(4) . . ?
C7C N1C H1C 106.8 . . ?
C8C N1C H1C 106.8 . . ?
Fe2 N1C H1C 106.8 . . ?
C8D N1D C7D 114.0(5) . . ?
C8D N1D Fe2 111.8(3) . . ?
C7D N1D Fe2 108.5(4) . . ?
C8D N1D H1D 107.3 . . ?
C7D N1D H1D 107.4 . . ?
Fe2 N1D H1D 107.4 . . ?
C6A C1A C2A 122.4(7) . . ?
C6A C1A H1AA 118.8 . . ?
C2A C1A H1AA 118.8 . . ?
C2B C1B C6B 120.6(8) . . ?
C2B C1B H1BA 119.7 . . ?
C6B C1B H1BA 119.7 . . ?
C2C C1C C6C 121.8(7) . . ?
C2C C1C H1CA 119.1 . . ?
C6C C1C H1CA 119.1 . . ?
C6D C1D C2D 121.2(8) . . ?
C6D C1D H1DA 119.4 . . ?
C2D C1D H1DA 119.4 . . ?
C1A C2A C3A 118.5(7) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C1B C2B C3B 120.9(8) . . ?
C1B C2B H2B 119.5 . . ?
C3B C2B H2B 119.5 . . ?
C3C C2C C1C 119.2(7) . . ?
C3C C2C H2C 120.4 . . ?
C1C C2C H2C 120.4 . . ?
C3D C2D C1D 118.8(8) . . ?
C3D C2D H2D 120.6 . . ?
C1D C2D H2D 120.6 . . ?
C4A C3A C2A 120.1(7) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C2B C3B C4B 120.1(8) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2C C3C C4C 121.7(7) . . ?
C2C C3C H3C 119.2 . . ?
C4C C3C H3C 119.2 . . ?
C4D C3D C2D 121.3(8) . . ?
C4D C3D H3D 119.3 . . ?
C2D C3D H3D 119.3 . . ?
C5A C4A C3A 121.6(6) . . ?
C5A C4A H4AA 119.2 . . ?
C3A C4A H4AA 119.2 . . ?
C5B C4B C3B 120.0(8) . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C3C C4C C5C 120.1(7) . . ?
C3C C4C H4CA 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C3D C4D C5D 121.0(8) . . ?
C3D C4D H4D 119.5 . . ?
C5D C4D H4D 119.5 . . ?
O1A C5A C4A 118.8(6) . . ?
O1A C5A C6A 122.4(6) . . ?
C4A C5A C6A 118.7(6) . . ?
O1B C5B C6B 121.6(6) . . ?
O1B C5B C4B 119.0(6) . . ?
C6B C5B C4B 119.4(7) . . ?
O1C C5C C4C 118.4(6) . . ?
O1C C5C C6C 122.7(5) . . ?
C4C C5C C6C 118.9(6) . . ?
O1D C5D C4D 120.8(7) . . ?
O1D C5D C6D 120.7(6) . . ?
C4D C5D C6D 118.6(7) . . ?
C1A C6A C5A 118.7(6) . . ?
C1A C6A C7A 118.6(6) . . ?
C5A C6A C7A 122.6(6) . . ?
C5B C6B C1B 119.0(7) . . ?
C5B C6B C7B 120.9(6) . . ?
C1B C6B C7B 120.0(7) . . ?
C1C C6C C5C 118.4(6) . . ?
C1C C6C C7C 119.7(6) . . ?
C5C C6C C7C 121.7(6) . . ?
C1D C6D C5D 119.0(7) . . ?
C1D C6D C7D 121.4(7) . . ?
C5D C6D C7D 119.5(6) . . ?
N1A C7A C6A 116.9(5) . . ?
N1A C7A H7AA 108.1 . . ?
C6A C7A H7AA 108.1 . . ?
N1A C7A H7AB 108.1 . . ?
C6A C7A H7AB 108.1 . . ?
H7AA C7A H7AB 107.3 . . ?
N1B C7B C6B 113.5(6) . . ?
N1B C7B H7BA 108.9 . . ?
C6B C7B H7BA 108.9 . . ?
N1B C7B H7BB 108.9 . . ?
C6B C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.7 . . ?
N1C C7C C6C 114.5(5) . . ?
N1C C7C H7CA 108.6 . . ?
C6C C7C H7CA 108.6 . . ?
N1C C7C H7CB 108.6 . . ?
C6C C7C H7CB 108.6 . . ?
H7CA C7C H7CB 107.6 . . ?
N1D C7D C6D 112.5(5) . . ?
N1D C7D H7DA 109.1 . . ?
C6D C7D H7DA 109.1 . . ?
N1D C7D H7DB 109.1 . . ?
C6D C7D H7DB 109.1 . . ?
H7DA C7D H7DB 107.8 . . ?
N1A C8A C11A 111.2(5) . . ?
N1A C8A C9A 112.0(5) . . ?
C11A C8A C9A 107.7(5) . . ?
N1A C8A H8A 108.6 . . ?
C11A C8A H8A 108.6 . . ?
C9A C8A H8A 108.6 . . ?
N1B C8B C9B 113.1(5) . . ?
N1B C8B C11B 110.4(5) . . ?
C9B C8B C11B 110.8(6) . . ?
N1B C8B H8B 107.4 . . ?
C9B C8B H8B 107.4 . . ?
C11B C8B H8B 107.4 . . ?
N1C C8C C11C 110.8(5) . . ?
N1C C8C C9C 111.3(5) . . ?
C11C C8C C9C 108.2(5) . . ?
N1C C8C H8C 108.8 . . ?
C11C C8C H8C 108.8 . . ?
C9C C8C H8C 108.8 . . ?
N1D C8D C9D 112.4(5) . . ?
N1D C8D C11D 110.4(5) . . ?
C9D C8D C11D 110.5(5) . . ?
N1D C8D H8D 107.8 . . ?
C9D C8D H8D 107.8 . . ?
C11D C8D H8D 107.8 . . ?
O4A C9A C8A 104.9(5) . . ?
O4A C9A C10A 111.0(6) . . ?
C8A C9A C10A 114.6(6) . . ?
O4A C9A H9A 108.7 . . ?
C8A C9A H9A 108.7 . . ?
C10A C9A H9A 108.7 . . ?
O4B C9B C10B 112.2(6) . . ?
O4B C9B C8B 106.0(5) . . ?
C10B C9B C8B 113.4(6) . . ?
O4B C9B H9B 108.3 . . ?
C10B C9B H9B 108.3 . . ?
C8B C9B H9B 108.3 . . ?
O4C C9C C10C 112.7(7) . . ?
O4C C9C C8C 104.9(5) . . ?
C10C C9C C8C 114.5(6) . . ?
O4C C9C H9C 108.2 . . ?
C10C C9C H9C 108.2 . . ?
C8C C9C H9C 108.2 . . ?
O00C C9D C10D 112.0(5) . . ?
O00C C9D C8D 105.5(5) . . ?
C10D C9D C8D 112.6(6) . . ?
O00C C9D H9D 108.9 . . ?
C10D C9D H9D 108.9 . . ?
C8D C9D H9D 108.9 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
H10B C10B H10D 109.5 . . ?
H10C C10B H10D 109.5 . . ?
C9C C10C H10E 109.5 . . ?
C9C C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C9C C10C H10G 109.5 . . ?
H10E C10C H10G 109.5 . . ?
H10F C10C H10G 109.5 . . ?
C9D C10D H10G 109.5 . . ?
C9D C10D H10H 109.5 . . ?
H10G C10D H10H 109.5 . . ?
C9D C10D H10I 109.5 . . ?
H10G C10D H10I 109.5 . . ?
H10H C10D H10I 109.5 . . ?
O3A C11A O2A 122.9(6) . . ?
O3A C11A C8A 118.4(6) . . ?
O2A C11A C8A 118.8(5) . . ?
O3B C11B O2B 125.3(6) . . ?
O3B C11B C8B 117.3(6) . . ?
O2B C11B C8B 117.4(6) . . ?
O3C C11C O2C 123.8(6) . . ?
O3C C11C C8C 118.6(6) . . ?
O2C C11C C8C 117.6(6) . . ?
O3D C11D O2D 123.4(6) . . ?
O3D C11D C8D 118.6(6) . . ?
O2D C11D C8D 118.0(6) . . ?

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
_geom_hbond_publ_flag
O00C H00C O2E 0.82 1.90 2.708(6) 170.2 2_454 yes
O4A H4A O2B 0.82 2.10 2.904(6) 166.0 1_655 yes
O4B H4B O1E 0.82 1.90 2.712(7) 172.3 . yes
O4C H4C O2D 0.82 2.15 2.952(6) 167.4 1_455 yes
N1A H1A O4B 0.98 2.03 2.941(7) 153.9 . yes
N1B H1B O4A 0.98 2.51 3.420(7) 154.7 . yes
N1C H1C O00C 0.98 2.07 3.000(6) 157.9 . yes
N1D H1D O4C 0.98 2.55 3.460(7) 154.5 . yes
C7C H7CB O2D 0.97 2.63 3.197(8) 117.4 . yes
C9A H9A O1A 0.98 2.50 3.353(8) 145.8 1_655 yes
C9C H9C O1C 0.98 2.43 3.258(7) 141.7 1_455 yes
O00C H00C O2E 0.82 1.90 2.708(6) 170.2 2_454 yes
O4A H4A O2B 0.82 2.10 2.904(6) 166.0 1_655 yes
O4B H4B O1E 0.82 1.90 2.712(7) 172.3 . yes
O4C H4C O2D 0.82 2.15 2.952(6) 167.4 1_455 yes
N1A H1A O4B 0.98 2.03 2.941(7) 153.9 . yes
N1B H1B O4A 0.98 2.51 3.420(7) 154.7 . yes
N1C H1C O00C 0.98 2.07 3.000(6) 157.9 . yes
N1D H1D O4C 0.98 2.55 3.460(7) 154.5 . yes
C7A H7AB O2B 0.97 2.65 3.183(8) 114.6 . yes
C7C H7CB O2D 0.97 2.63 3.197(8) 117.4 . yes
C9A H9A O1A 0.98 2.50 3.353(8) 145.8 1_655 yes
C9C H9C O1C 0.98 2.43 3.258(7) 141.7 1_455 yes
O00C H00C O2E 0.82 1.90 2.708(6) 170.2 2_454 yes
O4A H4A O2B 0.82 2.10 2.904(6) 166.0 1_655 yes
O4B H4B O1E 0.82 1.90 2.712(7) 172.3 . yes
O4C H4C O2D 0.82 2.15 2.952(6) 167.4 1_455 yes
N1A H1A O4B 0.98 2.03 2.941(7) 153.9 . yes
N1B H1B O4A 0.98 2.51 3.420(7) 154.7 . yes
N1C H1C O00C 0.98 2.07 3.000(6) 157.9 . yes
N1D H1D O4C 0.98 2.55 3.460(7) 154.5 . yes
C7C H7CB O2D 0.97 2.63 3.197(8) 117.4 . yes
C9A H9A O1A 0.98 2.50 3.353(8) 145.8 1_655 yes
C9C H9C O1C 0.98 2.43 3.258(7) 141.7 1_455 yes
O00C H00C O2E 0.82 1.90 2.708(6) 170.2 2_454 yes
O4A H4A O2B 0.82 2.10 2.904(6) 166.0 1_655 yes
O4B H4B O1E 0.82 1.90 2.712(7) 172.3 . yes
O4C H4C O2D 0.82 2.15 2.952(6) 167.4 1_455 yes
N1A H1A O4B 0.98 2.03 2.941(7) 153.9 . yes
N1B H1B O4A 0.98 2.51 3.420(7) 154.7 . yes
N1C H1C O00C 0.98 2.07 3.000(6) 157.9 . yes
N1D H1D O4C 0.98 2.55 3.460(7) 154.5 . yes
C7C H7CB O2D 0.97 2.63 3.197(8) 117.4 . yes
C9A H9A O1A 0.98 2.50 3.353(8) 145.8 1_655 yes
C9C H9C O1C 0.98 2.43 3.258(7) 141.7 1_455 yes
O00C H00C O2E 0.82 1.90 2.708(6) 170.2 2_454 yes
O4A H4A O2B 0.82 2.10 2.904(6) 166.0 1_655 yes
O4B H4B O1E 0.82 1.90 2.712(7) 172.3 . yes
O4C H4C O2D 0.82 2.15 2.952(6) 167.4 1_455 yes
N1A H1A O4B 0.98 2.03 2.941(7) 153.9 . yes
N1B H1B O4A 0.98 2.51 3.420(7) 154.7 . yes
N1C H1C O00C 0.98 2.07 3.000(6) 157.9 . yes
N1D H1D O4C 0.98 2.55 3.460(7) 154.5 . yes
C7C H7CB O2D 0.97 2.63 3.197(8) 117.4 . yes
C9A H9A O1A 0.98 2.50 3.353(8) 145.8 1_655 yes
C9C H9C O1C 0.98 2.43 3.258(7) 141.7 1_455 yes

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045

