# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_Sodium_Structure_Complex_2
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q1j
_database_code_depnum_ccdc_archive 'CCDC 2416637'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39.75 H43.51 Fe N4 Na O10, H2 O'
_chemical_formula_sum            'C39.75 H45.51 Fe N4 Na O11'
_chemical_formula_weight         834.15

_exptl_crystal_recrystallization_method 
"Slow evaporation of Methanol-Water mixed solent solution of the complex'_chem"
_exptl_crystal_description       Block
_exptl_crystal_colour            Dark_red
_diffrn_ambient_temperature      294(2)

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_chemical_absolute_configuration syn

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.434(3)
_cell_length_b                   10.248(3)
_cell_length_c                   11.733(4)
_cell_angle_alpha                71.100(9)
_cell_angle_beta                 76.526(8)
_cell_angle_gamma                86.091(9)
_cell_volume                     1043.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.32

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             437
_exptl_transmission_factor_min   0.6785
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

# Correction details from .abs file generated by diffractometer
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23178
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7236
_reflns_number_gt                5611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL and Wingx'
_computing_publication_material  'Bruker SHELXTL and Wingx'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.5346P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         7236
_refine_ls_number_parameters     527
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45928(8) 0.50115(8) 0.43301(7) 0.0485(3) Uani 1 1 d . . . . .
Na1 Na 0.2620(3) 0.4708(3) 0.2393(3) 0.0741(9) Uani 1 1 d D . . . .
O1B O 0.3575(5) 0.6261(5) 0.3186(4) 0.0570(14) Uani 1 1 d . . . . .
O1A O 0.3885(5) 0.3496(5) 0.3992(4) 0.0523(12) Uani 1 1 d . . . . .
O2A O 0.2982(4) 0.4951(5) 0.5798(4) 0.0542(12) Uani 1 1 d . . . . .
O2B O 0.6622(5) 0.5008(5) 0.3312(4) 0.0527(12) Uani 1 1 d . . . . .
O4B O 0.8538(5) 0.6290(5) 0.2075(5) 0.0694(14) Uani 1 1 d . . . . .
O4A O 0.1891(5) 0.3773(6) 0.7723(4) 0.0734(16) Uani 1 1 d . . . . .
O3B O 0.2340(6) 0.7263(6) 0.1342(5) 0.0789(16) Uani 1 1 d . . . . .
N1B N 0.5551(6) 0.6858(6) 0.4388(5) 0.0513(15) Uani 1 1 d . . . . .
H1B H 0.599821 0.659582 0.510438 0.062 Uiso 1 1 calc R U . . .
N1A N 0.5418(5) 0.3536(6) 0.5865(5) 0.0433(14) Uani 1 1 d . . . . .
H1A H 0.636217 0.387716 0.586805 0.052 Uiso 1 1 calc R U . . .
N2B N 1.0401(6) 0.6423(6) 0.5266(6) 0.0655(17) Uani 1 1 d . . . . .
H2B H 1.111771 0.587321 0.540179 0.079 Uiso 1 1 calc R U . . .
O2X O 0.0716(6) 0.4557(8) 0.1476(6) 0.0945(19) Uani 1 1 d . . . . .
H2X H -0.012005 0.476670 0.174519 0.142 Uiso 1 1 calc R U . . .
C11A C 0.6759(7) 0.2130(8) 0.8732(6) 0.0505(18) Uani 1 1 d . . . . .
C10B C 0.8689(7) 0.7623(7) 0.4323(7) 0.0518(18) Uani 1 1 d . . . . .
O3A O 0.1227(5) 0.2686(6) 0.4176(5) 0.0877(18) Uani 1 1 d . . . . .
C1A C 0.3391(7) 0.2328(8) 0.4881(7) 0.0522(17) Uani 1 1 d . . . . .
N2A N 0.8879(6) 0.3243(7) 0.7891(6) 0.0751(19) Uani 1 1 d . . . . .
H2A H 0.979617 0.343049 0.768168 0.090 Uiso 1 1 calc R U . . .
C18B C 0.7363(7) 0.6138(8) 0.2845(6) 0.0515(17) Uani 1 1 d . . . . .
C8A C 0.4412(6) 0.3424(7) 0.7075(5) 0.0448(15) Uani 1 1 d . . . . .
H8A H 0.424797 0.244495 0.755249 0.054 Uiso 1 1 calc R U . . .
C16B C 0.9650(7) 0.7110(7) 0.6040(7) 0.0507(17) Uani 1 1 d . . . . .
C10A C 0.6489(6) 0.3509(7) 0.8023(6) 0.0486(16) Uani 1 1 d . . . . .
C6A C 0.4217(7) 0.1569(7) 0.5705(6) 0.0514(17) Uani 1 1 d . . . . .
C2A C 0.1981(8) 0.1856(9) 0.5010(7) 0.064(2) Uani 1 1 d . . . . .
C16A C 0.8277(7) 0.2019(8) 0.8625(7) 0.0587(19) Uani 1 1 d . . . . .
C3A C 0.1455(9) 0.0632(10) 0.5893(8) 0.080(3) Uani 1 1 d . . . . .
H3A H 0.053440 0.030870 0.595292 0.097 Uiso 1 1 calc R U . . .
C11B C 0.8554(7) 0.7875(7) 0.5454(7) 0.0521(17) Uani 1 1 d . . . . .
C7A C 0.5651(7) 0.2178(7) 0.5647(7) 0.0525(19) Uani 1 1 d . . . . .
H7AA H 0.611741 0.155450 0.626694 0.063 Uiso 1 1 calc R U . . .
H7AB H 0.628986 0.229462 0.484151 0.063 Uiso 1 1 calc R U . . .
C1B C 0.3339(7) 0.7620(8) 0.2868(7) 0.056(2) Uani 1 1 d . . . . .
C8B C 0.6721(7) 0.7372(7) 0.3260(6) 0.0523(18) Uani 1 1 d . . . . .
H8B H 0.624075 0.794403 0.261272 0.063 Uiso 1 1 calc R U . . .
C9B C 0.7848(7) 0.8282(7) 0.3353(7) 0.0559(19) Uani 1 1 d . . . . .
H9BA H 0.853044 0.859553 0.255833 0.067 Uiso 1 1 calc R U . . .
H9BB H 0.736470 0.908940 0.351682 0.067 Uiso 1 1 calc R U . . .
C18A C 0.2968(6) 0.4069(7) 0.6858(6) 0.0514(17) Uani 1 1 d . . . . .
C2B C 0.2638(8) 0.8199(9) 0.1879(7) 0.068(2) Uani 1 1 d . . . . .
C12B C 0.7620(8) 0.8636(8) 0.6105(7) 0.070(2) Uani 1 1 d . . . . .
H12B H 0.689642 0.916792 0.575630 0.084 Uiso 1 1 calc R U . . .
C9A C 0.5061(7) 0.4115(7) 0.7805(6) 0.0527(17) Uani 1 1 d . . . . .
H9AA H 0.518899 0.509219 0.735572 0.063 Uiso 1 1 calc R U . . .
H9AB H 0.439047 0.401372 0.859321 0.063 Uiso 1 1 calc R U . . .
C5A C 0.3674(9) 0.0348(8) 0.6600(7) 0.067(2) Uani 1 1 d . . . . .
H5A H 0.423490 -0.016256 0.714426 0.080 Uiso 1 1 calc R U . . .
C17B C 0.9834(7) 0.6748(8) 0.4250(7) 0.062(2) Uani 1 1 d . . . . .
H17B H 1.018291 0.641641 0.358752 0.075 Uiso 1 1 calc R U . . .
C12A C 0.5868(9) 0.1002(8) 0.9464(6) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.486335 0.106926 0.954479 0.080 Uiso 1 1 calc R U . . .
O1X O 0.4674(11) 0.4718(18) 0.0745(9) 0.112(4) Uani 0.753(17) 1 d D . P A 1
H1X H 0.524437 0.412548 0.102091 0.168 Uiso 0.753(17) 1 calc DR U P A 1
C15A C 0.8878(10) 0.0777(10) 0.9240(8) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.988025 0.069048 0.916586 0.096 Uiso 1 1 calc R U . . .
C4A C 0.2306(10) -0.0108(9) 0.6685(8) 0.080(2) Uani 1 1 d . . . . .
H4A H 0.195024 -0.093066 0.728678 0.096 Uiso 1 1 calc R U . . .
C7B C 0.4419(8) 0.7912(8) 0.4541(7) 0.066(2) Uani 1 1 d . . . . .
H7BA H 0.367819 0.750568 0.528290 0.079 Uiso 1 1 calc R U . . .
H7BB H 0.486576 0.867167 0.465624 0.079 Uiso 1 1 calc R U . . .
C15B C 0.9779(9) 0.7061(8) 0.7194(8) 0.068(2) Uani 1 1 d . . . . .
H15B H 1.049105 0.652780 0.755744 0.082 Uiso 1 1 calc R U . . .
C13A C 0.6461(10) -0.0200(9) 1.0063(8) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.586185 -0.095360 1.054819 0.100 Uiso 1 1 calc R U . . .
C5B C 0.3373(9) 0.9851(9) 0.3076(9) 0.089(3) Uani 1 1 d . . . . .
H5B H 0.363375 1.042941 0.346369 0.107 Uiso 1 1 calc R U . . .
C14A C 0.7967(12) -0.0303(10) 0.9950(8) 0.085(3) Uani 1 1 d . . . . .
H14A H 0.835800 -0.112856 1.036798 0.102 Uiso 1 1 calc R U . . .
C13B C 0.7751(10) 0.8611(10) 0.7242(9) 0.089(3) Uani 1 1 d . . . . .
H13B H 0.711816 0.912580 0.766099 0.107 Uiso 1 1 calc R U . . .
C17A C 0.7817(7) 0.4141(8) 0.7529(7) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.797419 0.505144 0.702028 0.079 Uiso 1 1 calc R U . . .
C14B C 0.8835(10) 0.7815(9) 0.7791(8) 0.084(3) Uani 1 1 d . . . . .
H14B H 0.890578 0.780395 0.857089 0.101 Uiso 1 1 calc R U . . .
C6B C 0.3706(7) 0.8464(8) 0.3476(7) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.2298(9) 0.9578(11) 0.1528(9) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.181737 0.994560 0.088748 0.113 Uiso 1 1 calc R U . . .
C4B C 0.2668(11) 1.0404(11) 0.2123(12) 0.109(3) Uani 1 1 d . . . . .
H4B H 0.244413 1.133783 0.188577 0.131 Uiso 1 1 calc R U . . .
O3X O 0.6986(16) 0.3425(14) 0.1643(13) 0.126(4) Uani 0.532(9) 1 d . . P B 1
H3XD H 0.656111 0.408491 0.119839 0.190 Uiso 0.532(9) 1 d R U P B 1
H3XE H 0.718681 0.285769 0.123681 0.190 Uiso 0.532(9) 1 d R U P B 1
C2X C 0.1851(12) 0.7767(12) 0.0212(9) 0.121(4) Uani 1 1 d . . . . .
H2XA H 0.092363 0.820466 0.035320 0.181 Uiso 1 1 calc R U . . .
H2XB H 0.175659 0.701189 -0.008118 0.181 Uiso 1 1 calc R U . . .
H2XC H 0.254605 0.842375 -0.039554 0.181 Uiso 1 1 calc R U . . .
C3X C 0.0752(15) 0.4108(16) 0.0442(11) 0.154(5) Uani 1 1 d . . . . .
H3XA H 0.114460 0.483037 -0.030681 0.232 Uiso 1 1 calc R U . . .
H3XB H -0.021811 0.388279 0.043972 0.232 Uiso 1 1 calc R U . . .
H3XC H 0.135535 0.330613 0.049503 0.232 Uiso 1 1 calc R U . . .
C1 C -0.0264(11) 0.2370(14) 0.4366(11) 0.135(4) Uani 1 1 d . U . . .
H1C H -0.034978 0.152670 0.419643 0.202 Uiso 1 1 calc R U . . .
H1D H -0.071089 0.310431 0.382205 0.202 Uiso 1 1 calc R U . . .
H1E H -0.074370 0.226569 0.520760 0.202 Uiso 1 1 calc R U . . .
O4X O 0.6931(18) 0.2109(16) 0.2126(15) 0.126(4) Uani 0.468(9) 1 d . . P B 2
H4XA H 0.767541 0.182591 0.170763 0.190 Uiso 0.468(9) 1 d R U P B 2
H4XB H 0.659927 0.275646 0.159363 0.190 Uiso 0.468(9) 1 d R U P B 2
C1X C 0.546(2) 0.595(2) -0.0017(18) 0.163(9) Uani 0.753(17) 1 d D . P A 1
H1XA H 0.623751 0.573797 -0.061962 0.245 Uiso 0.753(17) 1 calc R U P A 1
H1XB H 0.481279 0.659714 -0.043027 0.245 Uiso 0.753(17) 1 calc R U P A 1
H1XC H 0.585317 0.633910 0.048467 0.245 Uiso 0.753(17) 1 calc R U P A 1
O1Y O 0.444(4) 0.378(4) 0.107(3) 0.112(4) Uani 0.247(17) 1 d D . P A 2
H1YA H 0.507286 0.335814 0.146391 0.168 Uiso 0.247(17) 1 d R U P A 2
H1YB H 0.491532 0.442966 0.047512 0.168 Uiso 0.247(17) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1A 1.918(5) . ?
Fe1 O1B 1.919(5) . ?
Fe1 O2A 2.001(5) . ?
Fe1 O2B 2.007(4) . ?
Fe1 N1B 2.179(6) . ?
Fe1 N1A 2.206(5) . ?
Fe1 Na1 3.352(3) . ?
Na1 O2X 2.335(6) . ?
Na1 O1X 2.396(9) . ?
Na1 O1Y 2.398(15) . ?
Na1 O1B 2.399(6) . ?
Na1 O1A 2.412(5) . ?
Na1 O3B 2.533(7) . ?
Na1 O3A 2.584(6) . ?
O1B C1B 1.338(9) . ?
O1A C1A 1.334(8) . ?
O2A C18A 1.277(8) . ?
O2B C18B 1.284(8) . ?
O4B C18B 1.238(7) . ?
O4A C18A 1.231(7) . ?
O3B C2B 1.380(10) . ?
O3B C2X 1.430(9) . ?
N1B C8B 1.481(8) . ?
N1B C7B 1.490(8) . ?
N1B H1B 0.9800 . ?
N1A C8A 1.487(8) . ?
N1A C7A 1.488(8) . ?
N1A H1A 0.9800 . ?
N2B C17B 1.354(9) . ?
N2B C16B 1.367(9) . ?
N2B H2B 0.8600 . ?
O2X C3X 1.424(11) . ?
O2X H2X 0.8200 . ?
C11A C12A 1.391(10) . ?
C11A C16A 1.409(9) . ?
C11A C10A 1.429(9) . ?
C10B C17B 1.361(9) . ?
C10B C11B 1.409(10) . ?
C10B C9B 1.494(9) . ?
O3A C2A 1.374(9) . ?
O3A C1 1.415(10) . ?
C1A C6A 1.389(9) . ?
C1A C2A 1.404(9) . ?
N2A C16A 1.345(9) . ?
N2A C17A 1.360(9) . ?
N2A H2A 0.8600 . ?
C18B C8B 1.537(10) . ?
C8A C18A 1.513(8) . ?
C8A C9A 1.518(9) . ?
C8A H8A 0.9800 . ?
C16B C15B 1.372(10) . ?
C16B C11B 1.425(9) . ?
C10A C17A 1.362(9) . ?
C10A C9A 1.487(8) . ?
C6A C5A 1.384(10) . ?
C6A C7A 1.507(9) . ?
C2A C3A 1.378(11) . ?
C16A C15A 1.400(11) . ?
C3A C4A 1.375(11) . ?
C3A H3A 0.9300 . ?
C11B C12B 1.395(10) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C1B C6B 1.390(11) . ?
C1B C2B 1.412(10) . ?
C8B C9B 1.506(9) . ?
C8B H8B 0.9800 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C2B C2 1.376(12) . ?
C12B C13B 1.361(11) . ?
C12B H12B 0.9300 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C5A C4A 1.373(10) . ?
C5A H5A 0.9300 . ?
C17B H17B 0.9300 . ?
C12A C13A 1.361(11) . ?
C12A H12A 0.9300 . ?
O1X C1X 1.423(13) . ?
O1X H1X 0.8200 . ?
C15A C14A 1.362(12) . ?
C15A H15A 0.9300 . ?
C4A H4A 0.9300 . ?
C7B C6B 1.489(10) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C15B C14B 1.358(11) . ?
C15B H15B 0.9300 . ?
C13A C14A 1.396(12) . ?
C13A H13A 0.9300 . ?
C5B C4B 1.378(13) . ?
C5B C6B 1.384(11) . ?
C5B H5B 0.9300 . ?
C14A H14A 0.9300 . ?
C13B C14B 1.406(12) . ?
C13B H13B 0.9300 . ?
C17A H17A 0.9300 . ?
C14B H14B 0.9300 . ?
C2 C4B 1.365(14) . ?
C2 H2 0.9300 . ?
C4B H4B 0.9300 . ?
O3X H3XD 0.8500 . ?
O3X H3XE 0.8500 . ?
C2X H2XA 0.9600 . ?
C2X H2XB 0.9600 . ?
C2X H2XC 0.9600 . ?
C3X H3XA 0.9600 . ?
C3X H3XB 0.9600 . ?
C3X H3XC 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
O4X H4XA 0.8500 . ?
O4X H4XB 0.8500 . ?
C1X H1XA 0.9600 . ?
C1X H1XB 0.9600 . ?
C1X H1XC 0.9600 . ?
O1Y H1YA 0.8500 . ?
O1Y H1YB 0.8500 . ?

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 89.4(2) . . ?
O1A Fe1 O2A 95.9(2) . . ?
O1B Fe1 O2A 93.43(19) . . ?
O1A Fe1 O2B 95.8(2) . . ?
O1B Fe1 O2B 103.5(2) . . ?
O2A Fe1 O2B 159.46(16) . . ?
O1A Fe1 N1B 170.5(2) . . ?
O1B Fe1 N1B 85.5(2) . . ?
O2A Fe1 N1B 92.4(2) . . ?
O2B Fe1 N1B 77.6(2) . . ?
O1A Fe1 N1A 89.5(2) . . ?
O1B Fe1 N1A 170.6(2) . . ?
O2A Fe1 N1A 77.44(19) . . ?
O2B Fe1 N1A 85.88(19) . . ?
N1B Fe1 N1A 96.8(2) . . ?
O1A Fe1 Na1 44.98(15) . . ?
O1B Fe1 Na1 44.58(16) . . ?
O2A Fe1 Na1 99.41(14) . . ?
O2B Fe1 Na1 100.81(14) . . ?
N1B Fe1 Na1 128.97(16) . . ?
N1A Fe1 Na1 134.24(16) . . ?
O2X Na1 O1X 100.4(3) . . ?
O2X Na1 O1Y 95.6(10) . . ?
O2X Na1 O1B 139.9(2) . . ?
O1X Na1 O1B 98.1(4) . . ?
O1Y Na1 O1B 113.8(10) . . ?
O2X Na1 O1A 144.3(3) . . ?
O1X Na1 O1A 93.9(3) . . ?
O1Y Na1 O1A 85.4(10) . . ?
O1B Na1 O1A 68.27(18) . . ?
O2X Na1 O3B 82.1(2) . . ?
O1X Na1 O3B 88.5(4) . . ?
O1Y Na1 O3B 109.6(11) . . ?
O1B Na1 O3B 63.1(2) . . ?
O1A Na1 O3B 131.1(2) . . ?
O2X Na1 O3A 82.7(2) . . ?
O1X Na1 O3A 130.8(5) . . ?
O1Y Na1 O3A 108.7(11) . . ?
O1B Na1 O3A 110.8(2) . . ?
O1A Na1 O3A 63.54(18) . . ?
O3B Na1 O3A 139.9(2) . . ?
O2X Na1 Fe1 164.3(2) . . ?
O1X Na1 Fe1 95.3(3) . . ?
O1Y Na1 Fe1 99.5(9) . . ?
O1B Na1 Fe1 34.16(12) . . ?
O1A Na1 Fe1 34.21(12) . . ?
O3B Na1 Fe1 96.94(17) . . ?
O3A Na1 Fe1 88.23(14) . . ?
C1B O1B Fe1 133.9(5) . . ?
C1B O1B Na1 124.8(5) . . ?
Fe1 O1B Na1 101.3(2) . . ?
C1A O1A Fe1 122.4(4) . . ?
C1A O1A Na1 123.3(4) . . ?
Fe1 O1A Na1 100.8(2) . . ?
C18A O2A Fe1 121.6(4) . . ?
C18B O2B Fe1 119.1(4) . . ?
C2B O3B C2X 118.8(7) . . ?
C2B O3B Na1 119.5(4) . . ?
C2X O3B Na1 121.7(6) . . ?
C8B N1B C7B 113.0(6) . . ?
C8B N1B Fe1 108.4(4) . . ?
C7B N1B Fe1 111.2(4) . . ?
C8B N1B H1B 108.0 . . ?
C7B N1B H1B 108.0 . . ?
Fe1 N1B H1B 108.0 . . ?
C8A N1A C7A 111.9(5) . . ?
C8A N1A Fe1 111.1(4) . . ?
C7A N1A Fe1 109.2(4) . . ?
C8A N1A H1A 108.2 . . ?
C7A N1A H1A 108.2 . . ?
Fe1 N1A H1A 108.2 . . ?
C17B N2B C16B 109.0(6) . . ?
C17B N2B H2B 125.5 . . ?
C16B N2B H2B 125.5 . . ?
C3X O2X Na1 129.0(6) . . ?
C3X O2X H2X 109.5 . . ?
Na1 O2X H2X 121.5 . . ?
C12A C11A C16A 119.3(7) . . ?
C12A C11A C10A 133.9(6) . . ?
C16A C11A C10A 106.7(6) . . ?
C17B C10B C11B 105.5(6) . . ?
C17B C10B C9B 127.1(7) . . ?
C11B C10B C9B 127.2(6) . . ?
C2A O3A C1 117.2(7) . . ?
C2A O3A Na1 117.9(4) . . ?
C1 O3A Na1 124.9(6) . . ?
O1A C1A C6A 122.1(6) . . ?
O1A C1A C2A 119.4(6) . . ?
C6A C1A C2A 118.5(7) . . ?
C16A N2A C17A 109.8(6) . . ?
C16A N2A H2A 125.1 . . ?
C17A N2A H2A 125.1 . . ?
O4B C18B O2B 124.1(7) . . ?
O4B C18B C8B 118.8(6) . . ?
O2B C18B C8B 117.1(6) . . ?
N1A C8A C18A 109.3(5) . . ?
N1A C8A C9A 111.0(5) . . ?
C18A C8A C9A 110.5(5) . . ?
N1A C8A H8A 108.7 . . ?
C18A C8A H8A 108.7 . . ?
C9A C8A H8A 108.7 . . ?
N2B C16B C15B 130.3(7) . . ?
N2B C16B C11B 106.1(6) . . ?
C15B C16B C11B 123.4(7) . . ?
C17A C10A C11A 106.1(6) . . ?
C17A C10A C9A 126.6(6) . . ?
C11A C10A C9A 127.2(6) . . ?
C5A C6A C1A 120.3(6) . . ?
C5A C6A C7A 121.9(6) . . ?
C1A C6A C7A 117.6(6) . . ?
O3A C2A C3A 124.5(7) . . ?
O3A C2A C1A 114.7(7) . . ?
C3A C2A C1A 120.8(7) . . ?
N2A C16A C15A 132.4(7) . . ?
N2A C16A C11A 107.6(6) . . ?
C15A C16A C11A 120.0(8) . . ?
C4A C3A C2A 119.3(7) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C12B C11B C10B 135.8(6) . . ?
C12B C11B C16B 116.1(7) . . ?
C10B C11B C16B 108.1(6) . . ?
N1A C7A C6A 110.3(5) . . ?
N1A C7A H7AA 109.6 . . ?
C6A C7A H7AA 109.6 . . ?
N1A C7A H7AB 109.6 . . ?
C6A C7A H7AB 109.6 . . ?
H7AA C7A H7AB 108.1 . . ?
O1B C1B C6B 123.7(7) . . ?
O1B C1B C2B 117.0(8) . . ?
C6B C1B C2B 119.3(8) . . ?
N1B C8B C9B 115.1(6) . . ?
N1B C8B C18B 108.5(5) . . ?
C9B C8B C18B 113.9(5) . . ?
N1B C8B H8B 106.2 . . ?
C9B C8B H8B 106.2 . . ?
C18B C8B H8B 106.2 . . ?
C10B C9B C8B 115.3(6) . . ?
C10B C9B H9BA 108.4 . . ?
C8B C9B H9BA 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
C8B C9B H9BB 108.4 . . ?
H9BA C9B H9BB 107.5 . . ?
O4A C18A O2A 124.8(6) . . ?
O4A C18A C8A 118.4(6) . . ?
O2A C18A C8A 116.7(6) . . ?
C2 C2B O3B 125.3(8) . . ?
C2 C2B C1B 120.7(9) . . ?
O3B C2B C1B 114.0(7) . . ?
C13B C12B C11B 121.0(7) . . ?
C13B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C10A C9A C8A 111.7(5) . . ?
C10A C9A H9AA 109.3 . . ?
C8A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
H9AA C9A H9AB 107.9 . . ?
C4A C5A C6A 120.0(7) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N2B C17B C10B 111.3(7) . . ?
N2B C17B H17B 124.3 . . ?
C10B C17B H17B 124.3 . . ?
C13A C12A C11A 120.2(8) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C1X O1X Na1 122.1(10) . . ?
C1X O1X H1X 109.5 . . ?
Na1 O1X H1X 108.3 . . ?
C14A C15A C16A 118.8(8) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C5A C4A C3A 121.1(8) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C6B C7B N1B 113.7(6) . . ?
C6B C7B H7BA 108.8 . . ?
N1B C7B H7BA 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
N1B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C14B C15B C16B 118.1(7) . . ?
C14B C15B H15B 121.0 . . ?
C16B C15B H15B 121.0 . . ?
C12A C13A C14A 120.1(8) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C4B C5B C6B 122.2(10) . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B H5B 118.9 . . ?
C15A C14A C13A 121.5(8) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C12B C13B C14B 120.7(8) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
N2A C17A C10A 109.8(7) . . ?
N2A C17A H17A 125.1 . . ?
C10A C17A H17A 125.1 . . ?
C15B C14B C13B 120.8(8) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C5B C6B C1B 118.2(8) . . ?
C5B C6B C7B 119.9(8) . . ?
C1B C6B C7B 121.9(7) . . ?
C4B C2 C2B 119.8(9) . . ?
C4B C2 H2 120.1 . . ?
C2B C2 H2 120.1 . . ?
C2 C4B C5B 119.8(9) . . ?
C2 C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
H3XD O3X H3XE 104.5 . . ?
O3B C2X H2XA 109.5 . . ?
O3B C2X H2XB 109.5 . . ?
H2XA C2X H2XB 109.5 . . ?
O3B C2X H2XC 109.5 . . ?
H2XA C2X H2XC 109.5 . . ?
H2XB C2X H2XC 109.5 . . ?
O2X C3X H3XA 109.5 . . ?
O2X C3X H3XB 109.5 . . ?
H3XA C3X H3XB 109.5 . . ?
O2X C3X H3XC 109.5 . . ?
H3XA C3X H3XC 109.5 . . ?
H3XB C3X H3XC 109.5 . . ?
O3A C1 H1C 109.5 . . ?
O3A C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O3A C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H4XA O4X H4XB 104.5 . . ?
O1X C1X H1XA 109.5 . . ?
O1X C1X H1XB 109.5 . . ?
H1XA C1X H1XB 109.5 . . ?
O1X C1X H1XC 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
Na1 O1Y H1YA 109.4 . . ?
Na1 O1Y H1YB 110.5 . . ?
H1YA O1Y H1YB 104.5 . . ?

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 C1A C6A -54.4(8) . . . . ?
Na1 O1A C1A C6A 172.5(5) . . . . ?
Fe1 O1A C1A C2A 124.4(6) . . . . ?
Na1 O1A C1A C2A -8.7(9) . . . . ?
Fe1 O2B C18B O4B -170.0(5) . . . . ?
Fe1 O2B C18B C8B 8.8(7) . . . . ?
C7A N1A C8A C18A -108.0(6) . . . . ?
Fe1 N1A C8A C18A 14.3(6) . . . . ?
C7A N1A C8A C9A 129.8(5) . . . . ?
Fe1 N1A C8A C9A -107.9(5) . . . . ?
C17B N2B C16B C15B 176.6(7) . . . . ?
C17B N2B C16B C11B 0.9(7) . . . . ?
C12A C11A C10A C17A 178.6(8) . . . . ?
C16A C11A C10A C17A 0.4(8) . . . . ?
C12A C11A C10A C9A -4.5(13) . . . . ?
C16A C11A C10A C9A 177.3(7) . . . . ?
O1A C1A C6A C5A -178.8(6) . . . . ?
C2A C1A C6A C5A 2.4(10) . . . . ?
O1A C1A C6A C7A 5.8(10) . . . . ?
C2A C1A C6A C7A -172.9(7) . . . . ?
C1 O3A C2A C3A 10.4(13) . . . . ?
Na1 O3A C2A C3A -170.0(7) . . . . ?
C1 O3A C2A C1A -171.4(9) . . . . ?
Na1 O3A C2A C1A 8.1(9) . . . . ?
O1A C1A C2A O3A -0.3(10) . . . . ?
C6A C1A C2A O3A 178.5(6) . . . . ?
O1A C1A C2A C3A 177.9(7) . . . . ?
C6A C1A C2A C3A -3.3(11) . . . . ?
C17A N2A C16A C15A -179.3(8) . . . . ?
C17A N2A C16A C11A 0.5(9) . . . . ?
C12A C11A C16A N2A -179.1(7) . . . . ?
C10A C11A C16A N2A -0.6(8) . . . . ?
C12A C11A C16A C15A 0.8(11) . . . . ?
C10A C11A C16A C15A 179.2(7) . . . . ?
O3A C2A C3A C4A -179.6(8) . . . . ?
C1A C2A C3A C4A 2.4(13) . . . . ?
C17B C10B C11B C12B -178.6(8) . . . . ?
C9B C10B C11B C12B 6.7(13) . . . . ?
C17B C10B C11B C16B -0.5(8) . . . . ?
C9B C10B C11B C16B -175.1(6) . . . . ?
N2B C16B C11B C12B 178.3(6) . . . . ?
C15B C16B C11B C12B 2.2(10) . . . . ?
N2B C16B C11B C10B -0.2(7) . . . . ?
C15B C16B C11B C10B -176.3(6) . . . . ?
C8A N1A C7A C6A 57.7(7) . . . . ?
Fe1 N1A C7A C6A -65.7(6) . . . . ?
C5A C6A C7A N1A -116.3(7) . . . . ?
C1A C6A C7A N1A 59.0(8) . . . . ?
Fe1 O1B C1B C6B -8.0(11) . . . . ?
Na1 O1B C1B C6B 169.4(5) . . . . ?
Fe1 O1B C1B C2B 174.0(5) . . . . ?
Na1 O1B C1B C2B -8.6(9) . . . . ?
C7B N1B C8B C9B 78.2(7) . . . . ?
Fe1 N1B C8B C9B -158.1(4) . . . . ?
C7B N1B C8B C18B -152.9(5) . . . . ?
Fe1 N1B C8B C18B -29.2(6) . . . . ?
O4B C18B C8B N1B -165.6(5) . . . . ?
O2B C18B C8B N1B 15.5(8) . . . . ?
O4B C18B C8B C9B -36.0(8) . . . . ?
O2B C18B C8B C9B 145.1(6) . . . . ?
C17B C10B C9B C8B 79.4(9) . . . . ?
C11B C10B C9B C8B -107.1(8) . . . . ?
N1B C8B C9B C10B 60.9(8) . . . . ?
C18B C8B C9B C10B -65.2(8) . . . . ?
Fe1 O2A C18A O4A -163.6(6) . . . . ?
Fe1 O2A C18A C8A 20.8(8) . . . . ?
N1A C8A C18A O4A 161.6(6) . . . . ?
C9A C8A C18A O4A -75.9(8) . . . . ?
N1A C8A C18A O2A -22.5(8) . . . . ?
C9A C8A C18A O2A 100.0(7) . . . . ?
C2X O3B C2B C2 10.6(12) . . . . ?
Na1 O3B C2B C2 -168.2(6) . . . . ?
C2X O3B C2B C1B -170.0(7) . . . . ?
Na1 O3B C2B C1B 11.3(8) . . . . ?
O1B C1B C2B C2 177.1(7) . . . . ?
C6B C1B C2B C2 -1.0(11) . . . . ?
O1B C1B C2B O3B -2.3(9) . . . . ?
C6B C1B C2B O3B 179.5(6) . . . . ?
C10B C11B C12B C13B 176.9(8) . . . . ?
C16B C11B C12B C13B -1.2(11) . . . . ?
C17A C10A C9A C8A 111.9(8) . . . . ?
C11A C10A C9A C8A -64.4(9) . . . . ?
N1A C8A C9A C10A -58.1(7) . . . . ?
C18A C8A C9A C10A -179.5(6) . . . . ?
C1A C6A C5A C4A -0.7(11) . . . . ?
C7A C6A C5A C4A 174.4(7) . . . . ?
C16B N2B C17B C10B -1.3(8) . . . . ?
C11B C10B C17B N2B 1.1(8) . . . . ?
C9B C10B C17B N2B 175.7(6) . . . . ?
C16A C11A C12A C13A -0.5(11) . . . . ?
C10A C11A C12A C13A -178.5(8) . . . . ?
N2A C16A C15A C14A 178.9(8) . . . . ?
C11A C16A C15A C14A -0.9(12) . . . . ?
C6A C5A C4A C3A -0.2(13) . . . . ?
C2A C3A C4A C5A -0.6(14) . . . . ?
C8B N1B C7B C6B 57.3(8) . . . . ?
Fe1 N1B C7B C6B -64.9(7) . . . . ?
N2B C16B C15B C14B -177.0(8) . . . . ?
C11B C16B C15B C14B -1.9(11) . . . . ?
C11A C12A C13A C14A 0.3(13) . . . . ?
C16A C15A C14A C13A 0.7(13) . . . . ?
C12A C13A C14A C15A -0.4(14) . . . . ?
C11B C12B C13B C14B 0.0(14) . . . . ?
C16A N2A C17A C10A -0.3(9) . . . . ?
C11A C10A C17A N2A -0.1(9) . . . . ?
C9A C10A C17A N2A -177.0(7) . . . . ?
C16B C15B C14B C13B 0.5(13) . . . . ?
C12B C13B C14B C15B 0.4(15) . . . . ?
C4B C5B C6B C1B 1.5(13) . . . . ?
C4B C5B C6B C7B -177.7(8) . . . . ?
O1B C1B C6B C5B -178.4(7) . . . . ?
C2B C1B C6B C5B -0.4(11) . . . . ?
O1B C1B C6B C7B 0.8(11) . . . . ?
C2B C1B C6B C7B 178.8(6) . . . . ?
N1B C7B C6B C5B -140.8(7) . . . . ?
N1B C7B C6B C1B 40.0(10) . . . . ?
O3B C2B C2 C4B -179.2(9) . . . . ?
C1B C2B C2 C4B 1.4(13) . . . . ?
C2B C2 C4B C5B -0.4(15) . . . . ?
C6B C5B C4B C2 -1.1(15) . . . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048


# start Validation Reply Form
_vrf_PLAT420_Sodium_Structure_Complex_2 
;
PROBLEM: D-H Bond Without Acceptor  O3X      --H3XE     .     Please Check 
RESPONSE: H's on the oxygens could not be located or refined reliably.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Calcium_Structure_Complex_4
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q3l
_database_code_depnum_ccdc_archive 'CCDC 2416639'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        'Inorganic Complex'
_chemical_name_common            CalciumComplex
_chemical_formula_moiety         '(C76 H72 Ca Fe2 N8 O16), 2.5(C3 H7 N O), 4(O)'
_chemical_formula_sum            'C83.50 H89.50 Ca Fe2 N10.50 O22.50'
_chemical_compound_source        'Laboratory Synthesized'
_exptl_crystal_recrystallization_method 
'Slow evaporation of complex solution in MeOH-DMF mixed solvent'
_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      294(2)
_chemical_formula_weight         1751.93

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.397(3)
_cell_length_b                   14.023(4)
_cell_length_c                   25.188(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.065(7)
_cell_angle_gamma                90
_cell_volume                     4659(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.32

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64959
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         19.995
_diffrn_reflns_theta_full        19.995
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8689
_reflns_number_gt                7039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'CSD Mercury'
_computing_publication_material  'CSD Encifer'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=exp[3.0000(sinθ/λ)²)]/[σ²(Fo²)+
(0.0894P)²+4.0411P+0.0400] where P=(0.1000Fo²+0.9000Fc²)
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(9)
_refine_ls_number_reflns         8677
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.318
_refine_ls_shift/su_max          0.008
_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 0.81291(13) 0.18208(13) 0.39399(7) 0.0376(5) Uani 1 1 d . . . . .
Fe2 Fe 0.53211(13) 0.50598(13) 0.20360(7) 0.0392(6) Uani 1 1 d . . . . .
Ca1 Ca 0.6768(2) 0.3472(2) 0.29871(11) 0.0375(7) Uani 1 1 d . . . . .
O2B O 0.9152(7) 0.2618(7) 0.4385(4) 0.047(2) Uani 1 1 d . . . . .
O2A O 0.7481(7) 0.0589(7) 0.3752(4) 0.050(2) Uani 1 1 d . . . . .
O1A O 0.8200(6) 0.2409(6) 0.3227(3) 0.040(2) Uani 1 1 d . . . . .
O2E O 0.4686(7) 0.5891(8) 0.2527(3) 0.049(2) Uani 1 1 d . . . . .
O1B O 0.6892(6) 0.2614(7) 0.3844(3) 0.047(2) Uani 1 1 d . . . . .
O1E O 0.6707(6) 0.4942(7) 0.2444(3) 0.044(2) Uani 1 1 d . . . . .
O3E O 0.8102(7) 0.4652(7) 0.3284(4) 0.051(3) Uani 1 1 d . . . . .
O3A O 0.7547(8) 0.2884(7) 0.2236(3) 0.057(3) Uani 1 1 d . . . . .
O3F O 0.5676(7) 0.2110(6) 0.2678(4) 0.053(3) Uani 1 1 d . . . . .
O1F O 0.5164(6) 0.3851(6) 0.2418(4) 0.044(2) Uani 1 1 d . . . . .
N1B N 0.7875(7) 0.1492(7) 0.4756(4) 0.038(3) Uani 1 1 d . . . . .
H1B H 0.815534 0.085402 0.484302 0.045 Uiso 1 1 calc R U . . .
O4E O 0.4667(8) 0.7266(7) 0.2952(4) 0.060(3) Uani 1 1 d . . . . .
O3B O 0.6109(7) 0.4334(7) 0.3714(4) 0.053(3) Uani 1 1 d . . . . .
N1A N 0.9397(8) 0.0934(8) 0.3802(4) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.972338 0.070610 0.415752 0.047 Uiso 1 1 calc R U . . .
O2F O 0.5630(7) 0.4626(7) 0.1326(4) 0.054(3) Uani 1 1 d . . . . .
O4A O 0.7528(7) -0.0830(8) 0.3368(4) 0.066(3) Uani 1 1 d . . . . .
O3X O 0.0373(8) 0.5041(8) 0.5062(4) 0.071(3) Uani 1 1 d G . . . .
O4B O 0.9899(8) 0.3142(7) 0.5183(4) 0.061(3) Uani 1 1 d . . . . .
N1E N 0.5717(8) 0.6495(7) 0.1795(4) 0.041(3) Uani 1 1 d . . . . .
H1E H 0.527053 0.663105 0.145246 0.049 Uiso 1 1 calc R U . . .
C18B C 0.9236(10) 0.2667(10) 0.4902(7) 0.043(4) Uani 1 1 d . . . . .
N1F N 0.3812(8) 0.4822(9) 0.1560(4) 0.048(3) Uani 1 1 d . . . . .
H1F H 0.353853 0.544462 0.143199 0.058 Uiso 1 1 calc R U . . .
O4F O 0.5121(8) 0.4023(10) 0.0511(4) 0.083(4) Uani 1 1 d . . . . .
N2B N 0.6825(9) 0.1332(10) 0.6509(5) 0.059(4) Uani 1 1 d . . . . .
H2B H 0.635867 0.153027 0.667742 0.071 Uiso 1 1 calc R U . . .
C18A C 0.7940(11) -0.0077(12) 0.3544(6) 0.047(4) Uani 1 1 d . . . . .
C18E C 0.4901(10) 0.6786(12) 0.2576(6) 0.045(4) Uani 1 1 d . . . . .
C8B C 0.8452(9) 0.2162(9) 0.5166(5) 0.039(4) Uani 1 1 d . . . . .
H8B H 0.796674 0.265240 0.523105 0.047 Uiso 1 1 calc R U . . .
C10A C 1.0755(11) -0.0740(10) 0.3549(6) 0.051(4) Uani 1 1 d . . . . .
C10B C 0.8088(10) 0.1387(10) 0.6014(5) 0.044(4) Uani 1 1 d . . . . .
C6A C 0.9788(10) 0.1820(10) 0.3024(5) 0.042(3) Uani 1 1 d . . . . .
C11B C 0.7825(11) 0.0394(11) 0.6109(5) 0.046(4) Uani 1 1 d . . . . .
N2A N 1.2441(10) -0.0498(9) 0.3705(7) 0.069(4) Uani 1 1 d . . . . .
H2A H 1.304591 -0.037469 0.386889 0.083 Uiso 1 1 calc R U . . .
C11A C 1.1131(11) -0.0808(11) 0.3067(6) 0.048(4) Uani 1 1 d . . . . .
N2E N 0.5632(11) 0.9014(10) 0.0666(5) 0.072(4) Uani 1 1 d . . . . .
H2E H 0.551139 0.909547 0.032232 0.087 Uiso 1 1 calc R U . . .
C8A C 0.9046(9) 0.0096(10) 0.3495(5) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.905706 0.024326 0.311585 0.045 Uiso 1 1 calc R U . . .
O4X O 0.5457(9) 0.9032(9) 0.3381(6) 0.109(5) Uani 1 1 d G . . . .
C1A C 0.8844(10) 0.2252(9) 0.2886(6) 0.039(3) Uani 1 1 d . . . . .
C11E C 0.6342(12) 0.9068(10) 0.1539(6) 0.045(4) Uani 1 1 d . . . . .
C9B C 0.8877(9) 0.1740(11) 0.5714(5) 0.043(4) Uani 1 1 d . . . . .
H9B1 H 0.932426 0.121524 0.566491 0.051 Uiso 1 1 calc R U . . .
H9B2 H 0.927972 0.222118 0.592993 0.051 Uiso 1 1 calc R U . . .
C16B C 0.7045(11) 0.0396(12) 0.6422(5) 0.048(4) Uani 1 1 d . . . . .
C7B C 0.6774(10) 0.1428(11) 0.4762(5) 0.048(4) Uani 1 1 d . . . . .
H7B1 H 0.666694 0.116817 0.510400 0.058 Uiso 1 1 calc R U . . .
H7B2 H 0.646143 0.099989 0.447817 0.058 Uiso 1 1 calc R U . . .
C7E C 0.6757(10) 0.6499(10) 0.1682(5) 0.045(4) Uani 1 1 d . . . . .
H7E1 H 0.688602 0.710342 0.152016 0.054 Uiso 1 1 calc R U . . .
H7E2 H 0.682489 0.599774 0.142536 0.054 Uiso 1 1 calc R U . . .
C17B C 0.7475(11) 0.1903(12) 0.6283(5) 0.054(4) Uani 1 1 d . . . . .
H17B H 0.749281 0.256419 0.631129 0.065 Uiso 1 1 calc R U . . .
C1F C 0.4417(10) 0.3204(10) 0.2331(5) 0.036(3) Uani 1 1 d . . . . .
C13B C 0.7764(15) -0.1315(11) 0.6128(7) 0.069(5) Uani 1 1 d . . . . .
H13B H 0.800279 -0.190649 0.603941 0.083 Uiso 1 1 calc R U . . .
C7A C 1.0165(9) 0.1526(10) 0.3596(5) 0.045(4) Uani 1 1 d . . . . .
H7A1 H 1.078852 0.116528 0.361494 0.054 Uiso 1 1 calc R U . . .
H7A2 H 1.031185 0.208924 0.381927 0.054 Uiso 1 1 calc R U . . .
C6E C 0.7537(10) 0.6347(10) 0.2189(6) 0.042(4) Uani 1 1 d . . . . .
C16A C 1.2158(13) -0.0668(9) 0.3177(7) 0.049(4) Uani 1 1 d . . . . .
C12B C 0.8163(11) -0.0518(12) 0.5961(6) 0.055(4) Uani 1 1 d . . . . .
H12B H 0.866286 -0.055804 0.574790 0.066 Uiso 1 1 calc R U . . .
C1E C 0.7467(10) 0.5578(10) 0.2522(6) 0.041(4) Uani 1 1 d . . . . .
C5E C 0.8345(12) 0.6982(11) 0.2325(7) 0.057(4) Uani 1 1 d . . . . .
H5E H 0.838983 0.750190 0.210146 0.069 Uiso 1 1 calc R U . . .
C1B C 0.6375(10) 0.2948(13) 0.4224(5) 0.048(4) Uani 1 1 d . . . . .
O5 O 0.4512(10) 0.0347(11) 0.3926(6) 0.117(5) Uani 1 1 d G . . . .
C2F C 0.4647(10) 0.2282(12) 0.2465(6) 0.046(4) Uani 1 1 d . . . . .
C2A C 0.8504(11) 0.2498(10) 0.2342(6) 0.047(4) Uani 1 1 d . . . . .
C3E C 0.9006(11) 0.6105(11) 0.3094(7) 0.058(4) Uani 1 1 d . . . . .
H3E H 0.950135 0.602421 0.339851 0.069 Uiso 1 1 calc R U . . .
C12E C 0.7089(12) 0.9369(11) 0.1968(5) 0.049(4) Uani 1 1 d . . . . .
H12E H 0.704525 0.919892 0.231967 0.059 Uiso 1 1 calc R U . . .
C18F C 0.4937(12) 0.4305(11) 0.0959(7) 0.054(4) Uani 1 1 d . . . . .
C6B C 0.6286(10) 0.2386(11) 0.4679(6) 0.047(4) Uani 1 1 d . . . . .
C10F C 0.2012(15) 0.4301(18) 0.0623(6) 0.079(6) Uani 1 1 d . . . . .
C7F C 0.3129(10) 0.4419(11) 0.1914(6) 0.051(4) Uani 1 1 d . . . . .
H7F1 H 0.243722 0.442889 0.171909 0.061 Uiso 1 1 calc R U . . .
H7F2 H 0.315921 0.482358 0.222864 0.061 Uiso 1 1 calc R U . . .
C6F C 0.3400(10) 0.3413(11) 0.2096(5) 0.044(4) Uani 1 1 d . . . . .
C14B C 0.6997(14) -0.1268(13) 0.6432(7) 0.071(5) Uani 1 1 d . . . . .
H14B H 0.672094 -0.183362 0.653334 0.085 Uiso 1 1 calc R U . . .
C15B C 0.6639(12) -0.0446(14) 0.6585(6) 0.064(5) Uani 1 1 d . . . . .
H15B H 0.613224 -0.043494 0.679435 0.077 Uiso 1 1 calc R U . . .
C8E C 0.5501(10) 0.7223(10) 0.2177(5) 0.041(4) Uani 1 1 d . . . . .
H8E H 0.615430 0.742788 0.238418 0.049 Uiso 1 1 calc R U . . .
C5F C 0.2715(11) 0.2679(14) 0.2025(6) 0.058(4) Uani 1 1 d . . . . .
H5F H 0.204864 0.281186 0.186762 0.070 Uiso 1 1 calc R U . . .
C17E C 0.5026(11) 0.8533(12) 0.0951(6) 0.057(4) Uani 1 1 d . . . . .
H17E H 0.442289 0.823143 0.080413 0.068 Uiso 1 1 calc R U . . .
C2E C 0.8248(11) 0.5459(11) 0.2987(6) 0.047(4) Uani 1 1 d . . . . .
C17A C 1.1588(14) -0.0557(12) 0.3936(7) 0.067(5) Uani 1 1 d . . . . .
H17A H 1.157641 -0.048245 0.430168 0.081 Uiso 1 1 calc R U . . .
C5A C 1.0371(11) 0.1672(11) 0.2630(6) 0.057(4) Uani 1 1 d . . . . .
H5A H 1.100713 0.139128 0.272296 0.069 Uiso 1 1 calc R U . . .
C9A C 0.9674(10) -0.0808(11) 0.3631(6) 0.055(4) Uani 1 1 d . . . . .
H9A1 H 0.967001 -0.097135 0.400510 0.066 Uiso 1 1 calc R U . . .
H9A2 H 0.934800 -0.132560 0.341076 0.066 Uiso 1 1 calc R U . . .
C9F C 0.3070(13) 0.4447(14) 0.0565(6) 0.078(5) Uani 1 1 d . . . . .
H9F1 H 0.314843 0.510415 0.045927 0.093 Uiso 1 1 calc R U . . .
H9F2 H 0.321085 0.404561 0.027324 0.093 Uiso 1 1 calc R U . . .
O1X O 0.8569(14) 0.5948(14) 0.4986(8) 0.141(7) Uani 1 1 d . . . . .
C2B C 0.5986(10) 0.3861(14) 0.4171(6) 0.055(5) Uani 1 1 d . . . . .
C10E C 0.5435(12) 0.8559(11) 0.1487(6) 0.054(4) Uani 1 1 d . . . . .
C5B C 0.5785(12) 0.2792(14) 0.5056(6) 0.065(5) Uani 1 1 d . . . . .
H5B H 0.571254 0.243935 0.535965 0.078 Uiso 1 1 calc R U . . .
N1X N 0.7455(16) 0.7081(15) 0.4821(8) 0.105(6) Uani 1 1 d . . . . .
C4E C 0.9062(12) 0.6871(12) 0.2767(7) 0.061(4) Uani 1 1 d . . . . .
H4E H 0.958791 0.730889 0.284797 0.073 Uiso 1 1 calc R U . . .
C16E C 0.6480(12) 0.9358(12) 0.1012(6) 0.055(4) Uani 1 1 d . . . . .
C13A C 1.1297(17) -0.1024(15) 0.2144(7) 0.089(6) Uani 1 1 d . . . . .
H13A H 1.102146 -0.113044 0.178358 0.107 Uiso 1 1 calc R U . . .
C12A C 1.0668(12) -0.0998(11) 0.2526(7) 0.062(4) Uani 1 1 d . . . . .
H12A H 0.997391 -0.110018 0.243235 0.074 Uiso 1 1 calc R U . . .
C14E C 0.7958(14) 1.0185(13) 0.1337(7) 0.075(5) Uani 1 1 d . . . . .
H14E H 0.849353 1.057001 0.127994 0.089 Uiso 1 1 calc R U . . .
C19B C 0.6029(13) 0.5372(10) 0.3728(6) 0.064(5) Uani 1 1 d . . . . .
H19A H 0.612721 0.563142 0.338808 0.096 Uiso 1 1 calc R U . . .
H19B H 0.536925 0.554769 0.379474 0.096 Uiso 1 1 calc R U . . .
H19C H 0.653749 0.562054 0.401031 0.096 Uiso 1 1 calc R U . . .
C3F C 0.3931(13) 0.1559(12) 0.2409(6) 0.067(5) Uani 1 1 d . . . . .
H3F H 0.410757 0.094465 0.252873 0.080 Uiso 1 1 calc R U . . .
C4B C 0.5392(12) 0.3693(15) 0.5001(7) 0.076(5) Uani 1 1 d . . . . .
H4B H 0.507954 0.395667 0.526879 0.091 Uiso 1 1 calc R U . . .
C4F C 0.2958(13) 0.1773(13) 0.2173(7) 0.073(5) Uani 1 1 d . . . . .
H4F H 0.246844 0.129656 0.211478 0.088 Uiso 1 1 calc R U . . .
C3B C 0.5468(12) 0.4211(14) 0.4535(7) 0.073(5) Uani 1 1 d . . . . .
H3B H 0.515513 0.480369 0.447745 0.087 Uiso 1 1 calc R U . . .
C8F C 0.3891(10) 0.4234(12) 0.1079(5) 0.053(4) Uani 1 1 d . . . . .
H8F H 0.379456 0.356912 0.117870 0.063 Uiso 1 1 calc R U . . .
C13E C 0.7880(13) 0.9909(13) 0.1867(7) 0.069(5) Uani 1 1 d . . . . .
H13E H 0.837689 1.010042 0.215248 0.083 Uiso 1 1 calc R U . . .
C4A C 1.0021(13) 0.1936(13) 0.2094(7) 0.063(5) Uani 1 1 d . . . . .
H4A H 1.041811 0.183695 0.183119 0.076 Uiso 1 1 calc R U . . .
C1X C 0.829(2) 0.668(2) 0.4761(10) 0.106(7) Uani 1 1 d . . . . .
H1X H 0.868638 0.696060 0.453716 0.128 Uiso 1 1 calc R U . . .
C15E C 0.7273(14) 0.9900(12) 0.0917(6) 0.068(5) Uani 1 1 d . . . . .
H15E H 0.733686 1.006791 0.056735 0.081 Uiso 1 1 calc R U . . .
N2F N 0.0434(19) 0.458(2) 0.0681(8) 0.134(8) Uani 1 1 d . . . . .
H2F H -0.010244 0.490671 0.070394 0.161 Uiso 1 1 calc R U . . .
C19F C 0.6030(12) 0.1140(11) 0.2653(7) 0.076(5) Uani 1 1 d . . . . .
H50 H 0.673687 0.110869 0.280836 0.113 Uiso 1 1 calc R U . . .
H51 H 0.565203 0.073011 0.284963 0.113 Uiso 1 1 calc R U . . .
H52 H 0.593816 0.093712 0.228324 0.113 Uiso 1 1 calc R U . . .
C15A C 1.2776(15) -0.0723(13) 0.2798(10) 0.082(6) Uani 1 1 d . . . . .
H15A H 1.347394 -0.064472 0.289093 0.098 Uiso 1 1 calc R U . . .
C16F C 0.0468(16) 0.361(2) 0.0659(6) 0.089(5) Uani 1 1 d . U . . .
C19A C 0.7020(17) 0.2833(18) 0.1695(6) 0.121(9) Uani 1 1 d . . . . .
H19D H 0.636479 0.312383 0.167197 0.182 Uiso 1 1 calc R U . . .
H19E H 0.739906 0.316212 0.146225 0.182 Uiso 1 1 calc R U . . .
H19F H 0.693851 0.217665 0.158736 0.182 Uiso 1 1 calc R U . . .
C11F C 0.1468(15) 0.3389(18) 0.0606(5) 0.082(5) Uani 1 1 d . U . . .
C3A C 0.9093(12) 0.2341(11) 0.1968(6) 0.055(4) Uani 1 1 d . . . . .
H3A H 0.885356 0.251484 0.161179 0.066 Uiso 1 1 calc R U . . .
C2X C 0.6821(18) 0.6666(19) 0.5185(9) 0.129(8) Uani 1 1 d . . . . .
H2X1 H 0.623000 0.705590 0.518165 0.194 Uiso 1 1 calc R U . . .
H2X2 H 0.661671 0.603426 0.506643 0.194 Uiso 1 1 calc R U . . .
H2X3 H 0.720183 0.663935 0.554507 0.194 Uiso 1 1 calc R U . . .
C9E C 0.4965(12) 0.8112(11) 0.1927(6) 0.060(4) Uani 1 1 d . . . . .
H9E1 H 0.426740 0.794968 0.178141 0.072 Uiso 1 1 calc R U . . .
H9E2 H 0.495594 0.858116 0.220932 0.072 Uiso 1 1 calc R U . . .
O2X O -0.0727(18) 0.5576(17) 0.1439(8) 0.193(11) Uani 1 1 d . . . . .
C14A C 1.2336(17) -0.0892(15) 0.2295(11) 0.098(7) Uani 1 1 d . . . . .
H14A H 1.274052 -0.092386 0.203048 0.117 Uiso 1 1 calc R U . . .
C19E C 0.8761(13) 0.4553(14) 0.3787(7) 0.091(6) Uani 1 1 d . . . . .
H19G H 0.859907 0.397701 0.396002 0.137 Uiso 1 1 calc R U . . .
H19H H 0.944969 0.452498 0.372946 0.137 Uiso 1 1 calc R U . . .
H19I H 0.867900 0.508951 0.401237 0.137 Uiso 1 1 calc R U . . .
C17F C 0.133(2) 0.496(2) 0.0663(8) 0.109(7) Uani 1 1 d . . . . .
H17F H 0.145819 0.561204 0.067744 0.131 Uiso 1 1 calc R U . . .
N2X N 0.0408(16) 0.5168(16) 0.2170(8) 0.121(6) Uani 1 1 d D U . . .
C14F C 0.001(3) 0.202(3) 0.0596(10) 0.158(10) Uani 1 1 d . U . . .
H14F H -0.046760 0.153464 0.058652 0.189 Uiso 1 1 calc R U . . .
C12F C 0.177(2) 0.247(2) 0.0552(9) 0.126(7) Uani 1 1 d . U . . .
H12F H 0.243470 0.230695 0.051846 0.151 Uiso 1 1 calc R U . . .
C4X C -0.0444(19) 0.506(2) 0.1803(11) 0.138(9) Uani 1 1 d D U . . .
H4X H -0.084228 0.452434 0.183838 0.166 Uiso 1 1 calc R U . . .
C13F C 0.102(3) 0.179(3) 0.0550(10) 0.165(9) Uani 1 1 d . U . . .
H13F H 0.118444 0.115334 0.051736 0.198 Uiso 1 1 calc R U . . .
C15F C -0.025(2) 0.294(2) 0.0654(8) 0.134(8) Uani 1 1 d . U . . .
H15F H -0.090387 0.310859 0.068886 0.161 Uiso 1 1 calc R U . . .
C3X C 0.706(2) 0.798(3) 0.4570(12) 0.175(13) Uani 1 1 d . . . . .
H3X1 H 0.642723 0.812515 0.467783 0.262 Uiso 1 1 calc R U . . .
H3X2 H 0.753807 0.848016 0.468162 0.262 Uiso 1 1 calc R U . . .
H3X3 H 0.696222 0.791323 0.418447 0.262 Uiso 1 1 calc R U . . .
C6X C 0.0679(18) 0.4514(19) 0.2602(9) 0.127(9) Uani 1 1 d . . . . .
H6X1 H 0.130631 0.471140 0.281969 0.191 Uiso 1 1 calc R U . . .
H6X2 H 0.015657 0.450124 0.281843 0.191 Uiso 1 1 calc R U . . .
H6X3 H 0.075843 0.388911 0.245978 0.191 Uiso 1 1 calc R U . . .
N50 N -0.023(2) 0.813(3) 0.0810(13) 0.100(10) Uiso 0.5 1 d D U P . .
C7X C 0.046(3) 0.755(4) 0.0835(18) 0.110(14) Uiso 0.5 1 d D U P . .
H7X H 0.028145 0.692730 0.089854 0.132 Uiso 0.5 1 calc R U P . .
C5X C 0.102(2) 0.603(2) 0.2160(14) 0.174(12) Uani 1 1 d D U . . .
H5X1 H 0.159957 0.599718 0.244549 0.260 Uiso 1 1 calc R U . . .
H5X2 H 0.124976 0.606888 0.181950 0.260 Uiso 1 1 calc R U . . .
H5X3 H 0.062366 0.657814 0.220793 0.260 Uiso 1 1 calc R U . . .
O O 0.3270(17) 0.6698(19) 0.1108(10) 0.212(9) Uiso 1 1 d . . . . .
C50 C 0.010(3) 0.910(3) 0.0687(19) 0.120(15) Uiso 0.5 1 d . . P . .
H50A H -0.046218 0.952899 0.067153 0.180 Uiso 0.5 1 calc R U P . .
H50B H 0.064307 0.929783 0.096346 0.180 Uiso 0.5 1 calc R U P . .
H50C H 0.032223 0.909081 0.034555 0.180 Uiso 0.5 1 calc R U P . .
O52 O 0.134(3) 0.766(2) 0.0790(13) 0.130(10) Uiso 0.5 1 d D U P . .
C55 C -0.122(3) 0.786(4) 0.090(2) 0.133(17) Uiso 0.5 1 d D U P . .
H55A H -0.165154 0.840732 0.086363 0.199 Uiso 0.5 1 calc R U P . .
H55B H -0.149167 0.738711 0.063815 0.199 Uiso 0.5 1 calc R U P . .
H55C H -0.116690 0.759848 0.125535 0.199 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2A 1.954(9) . ?
Fe1 O2B 1.962(9) . ?
Fe1 O1B 1.975(9) . ?
Fe1 O1A 1.993(8) . ?
Fe1 N1A 2.181(11) . ?
Fe1 N1B 2.191(10) . ?
Fe1 Ca1 3.594(3) . ?
Fe2 O1E 1.966(8) . ?
Fe2 O1F 1.979(9) . ?
Fe2 O2E 1.995(9) . ?
Fe2 O2F 2.000(9) . ?
Fe2 N1F 2.188(10) . ?
Fe2 N1E 2.193(11) . ?
Fe2 Ca1 3.582(3) . ?
Ca1 O1A 2.421(8) . ?
Ca1 O1F 2.424(9) . ?
Ca1 O1B 2.451(9) . ?
Ca1 O3F 2.450(9) . ?
Ca1 O3E 2.455(10) . ?
Ca1 O3A 2.458(10) . ?
Ca1 O1E 2.467(9) . ?
Ca1 O3B 2.481(9) . ?
O2B C18B 1.290(17) . ?
O2A C18A 1.280(17) . ?
O1A C1A 1.338(14) . ?
O2E C18E 1.289(17) . ?
O1B C1B 1.359(16) . ?
O1E C1E 1.341(15) . ?
O3E C2E 1.389(17) . ?
O3E C19E 1.418(17) . ?
O3A C2A 1.374(16) . ?
O3A C19A 1.422(18) . ?
O3F C2F 1.409(17) . ?
O3F C19F 1.446(17) . ?
O1F C1F 1.341(15) . ?
N1B C7B 1.481(16) . ?
N1B C8B 1.505(16) . ?
O4E C18E 1.247(17) . ?
O3B C2B 1.364(18) . ?
O3B C19B 1.461(17) . ?
N1A C8A 1.439(16) . ?
N1A C7A 1.485(15) . ?
O2F C18F 1.273(17) . ?
O4A C18A 1.238(17) . ?
O4B C18B 1.231(16) . ?
N1E C8E 1.466(16) . ?
N1E C7E 1.469(15) . ?
C18B C8B 1.513(19) . ?
N1F C8F 1.485(17) . ?
N1F C7F 1.494(17) . ?
O4F C18F 1.258(18) . ?
N2B C16B 1.372(19) . ?
N2B C17B 1.376(19) . ?
C18A C8A 1.528(19) . ?
C18E C8E 1.520(18) . ?
C8B C9B 1.518(18) . ?
C10A C17A 1.37(2) . ?
C10A C11A 1.397(19) . ?
C10A C9A 1.50(2) . ?
C10B C17B 1.362(18) . ?
C10B C11B 1.47(2) . ?
C10B C9B 1.487(18) . ?
C6A C5A 1.381(18) . ?
C6A C1A 1.390(18) . ?
C6A C7A 1.499(18) . ?
C11B C16B 1.414(19) . ?
C11B C12B 1.43(2) . ?
N2A C16A 1.340(19) . ?
N2A C17A 1.373(19) . ?
C11A C16A 1.369(19) . ?
C11A C12A 1.42(2) . ?
N2E C17E 1.354(18) . ?
N2E C16E 1.392(19) . ?
C8A C9A 1.527(19) . ?
C1A C2A 1.409(19) . ?
C11E C10E 1.40(2) . ?
C11E C12E 1.40(2) . ?
C11E C16E 1.430(19) . ?
C16B C15B 1.39(2) . ?
C7B C6B 1.49(2) . ?
C7E C6E 1.517(19) . ?
C1F C2F 1.358(19) . ?
C1F C6F 1.418(19) . ?
C13B C12B 1.34(2) . ?
C13B C14B 1.39(2) . ?
C6E C1E 1.379(18) . ?
C6E C5E 1.40(2) . ?
C16A C15A 1.37(2) . ?
C1E C2E 1.437(19) . ?
C5E C4E 1.35(2) . ?
C1B C2B 1.38(2) . ?
C1B C6B 1.41(2) . ?
C2F C3F 1.39(2) . ?
C2A C3A 1.349(19) . ?
C3E C2E 1.352(19) . ?
C3E C4E 1.36(2) . ?
C12E C13E 1.36(2) . ?
C18F C8F 1.49(2) . ?
C6B C5B 1.38(2) . ?
C10F C17F 1.32(3) . ?
C10F C11F 1.47(3) . ?
C10F C9F 1.46(2) . ?
C7F C6F 1.51(2) . ?
C6F C5F 1.37(2) . ?
C14B C15B 1.33(2) . ?
C8E C9E 1.520(19) . ?
C5F C4F 1.35(2) . ?
C17E C10E 1.366(19) . ?
C5A C4A 1.40(2) . ?
C9F C8F 1.57(2) . ?
O1X C1X 1.20(3) . ?
C2B C3B 1.34(2) . ?
C10E C9E 1.50(2) . ?
C5B C4B 1.37(2) . ?
N1X C1X 1.28(3) . ?
N1X C3X 1.46(3) . ?
N1X C2X 1.48(3) . ?
C16E C15E 1.36(2) . ?
C13A C12A 1.39(2) . ?
C13A C14A 1.39(3) . ?
C14E C15E 1.33(2) . ?
C14E C13E 1.41(2) . ?
C3F C4F 1.37(2) . ?
C4B C3B 1.40(2) . ?
C4A C3A 1.35(2) . ?
N2F C17F 1.32(3) . ?
N2F C16F 1.37(3) . ?
C15A C14A 1.32(3) . ?
C16F C15F 1.34(3) . ?
C16F C11F 1.40(3) . ?
C11F C12F 1.37(3) . ?
O2X C4X 1.18(3) . ?
N2X C4X 1.35(2) . ?
N2X C6X 1.42(3) . ?
N2X C5X 1.46(2) . ?
C14F C15F 1.36(4) . ?
C14F C13F 1.41(4) . ?
C12F C13F 1.39(3) . ?
N50 C7X 1.22(5) . ?
N50 C55 1.44(3) . ?
N50 C50 1.47(5) . ?
C7X O52 1.21(3) . ?

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
O2A Fe1 O2B 151.5(4) . . ?
O2A Fe1 O1B 98.0(4) . . ?
O2B Fe1 O1B 103.7(4) . . ?
O2A Fe1 O1A 103.7(4) . . ?
O2B Fe1 O1A 98.1(4) . . ?
O1B Fe1 O1A 80.1(4) . . ?
O2A Fe1 N1A 77.5(4) . . ?
O2B Fe1 N1A 86.0(4) . . ?
O1B Fe1 N1A 164.0(4) . . ?
O1A Fe1 N1A 86.1(4) . . ?
O2A Fe1 N1B 84.6(4) . . ?
O2B Fe1 N1B 77.9(4) . . ?
O1B Fe1 N1B 88.2(4) . . ?
O1A Fe1 N1B 166.4(4) . . ?
N1A Fe1 N1B 106.4(4) . . ?
O2A Fe1 Ca1 104.8(3) . . ?
O2B Fe1 Ca1 103.7(3) . . ?
O1B Fe1 Ca1 40.4(3) . . ?
O1A Fe1 Ca1 39.7(2) . . ?
N1A Fe1 Ca1 125.4(3) . . ?
N1B Fe1 Ca1 128.2(3) . . ?
O1E Fe2 O1F 81.1(4) . . ?
O1E Fe2 O2E 101.0(4) . . ?
O1F Fe2 O2E 96.1(4) . . ?
O1E Fe2 O2F 96.7(4) . . ?
O1F Fe2 O2F 103.4(4) . . ?
O2E Fe2 O2F 155.4(4) . . ?
O1E Fe2 N1F 166.3(4) . . ?
O1F Fe2 N1F 88.2(4) . . ?
O2E Fe2 N1F 88.6(4) . . ?
O2F Fe2 N1F 77.3(4) . . ?
O1E Fe2 N1E 88.2(4) . . ?
O1F Fe2 N1E 166.4(4) . . ?
O2E Fe2 N1E 77.6(4) . . ?
O2F Fe2 N1E 86.2(4) . . ?
N1F Fe2 N1E 103.5(4) . . ?
O1E Fe2 Ca1 41.1(3) . . ?
O1F Fe2 Ca1 39.9(2) . . ?
O2E Fe2 Ca1 100.8(3) . . ?
O2F Fe2 Ca1 103.7(3) . . ?
N1F Fe2 Ca1 127.7(3) . . ?
N1E Fe2 Ca1 128.8(3) . . ?
O1A Ca1 O1F 149.8(3) . . ?
O1A Ca1 O1B 63.2(3) . . ?
O1F Ca1 O1B 123.0(3) . . ?
O1A Ca1 O3F 90.1(3) . . ?
O1F Ca1 O3F 64.2(3) . . ?
O1B Ca1 O3F 80.9(3) . . ?
O1A Ca1 O3E 80.6(3) . . ?
O1F Ca1 O3E 123.8(3) . . ?
O1B Ca1 O3E 97.4(3) . . ?
O3F Ca1 O3E 170.2(3) . . ?
O1A Ca1 O3A 64.0(3) . . ?
O1F Ca1 O3A 94.0(3) . . ?
O1B Ca1 O3A 122.7(3) . . ?
O3F Ca1 O3A 78.7(3) . . ?
O3E Ca1 O3A 94.4(3) . . ?
O1A Ca1 O1E 126.9(3) . . ?
O1F Ca1 O1E 63.2(3) . . ?
O1B Ca1 O1E 152.8(3) . . ?
O3F Ca1 O1E 121.0(3) . . ?
O3E Ca1 O1E 63.8(3) . . ?
O3A Ca1 O1E 80.2(3) . . ?
O1A Ca1 O3B 119.0(3) . . ?
O1F Ca1 O3B 86.4(3) . . ?
O1B Ca1 O3B 64.4(3) . . ?
O3F Ca1 O3B 110.2(3) . . ?
O3E Ca1 O3B 77.3(3) . . ?
O3A Ca1 O3B 170.2(4) . . ?
O1E Ca1 O3B 91.2(3) . . ?
O1A Ca1 Fe2 149.6(2) . . ?
O1F Ca1 Fe2 31.6(2) . . ?
O1B Ca1 Fe2 147.1(2) . . ?
O3F Ca1 Fe2 92.8(2) . . ?
O3E Ca1 Fe2 93.7(2) . . ?
O3A Ca1 Fe2 86.9(2) . . ?
O1E Ca1 Fe2 31.6(2) . . ?
O3B Ca1 Fe2 88.3(2) . . ?
O1A Ca1 Fe1 31.7(2) . . ?
O1F Ca1 Fe1 146.1(2) . . ?
O1B Ca1 Fe1 31.5(2) . . ?
O3F Ca1 Fe1 85.1(2) . . ?
O3E Ca1 Fe1 88.5(2) . . ?
O3A Ca1 Fe1 93.7(2) . . ?
O1E Ca1 Fe1 150.7(2) . . ?
O3B Ca1 Fe1 91.5(2) . . ?
Fe2 Ca1 Fe1 177.66(10) . . ?
C18B O2B Fe1 122.4(9) . . ?
C18A O2A Fe1 121.3(9) . . ?
C1A O1A Fe1 130.4(8) . . ?
C1A O1A Ca1 120.8(8) . . ?
Fe1 O1A Ca1 108.6(4) . . ?
C18E O2E Fe2 121.1(9) . . ?
C1B O1B Fe1 128.9(8) . . ?
C1B O1B Ca1 119.1(8) . . ?
Fe1 O1B Ca1 108.1(4) . . ?
C1E O1E Fe2 130.1(8) . . ?
C1E O1E Ca1 121.6(8) . . ?
Fe2 O1E Ca1 107.3(4) . . ?
C2E O3E C19E 116.0(12) . . ?
C2E O3E Ca1 123.2(8) . . ?
C19E O3E Ca1 120.8(9) . . ?
C2A O3A C19A 117.2(12) . . ?
C2A O3A Ca1 119.3(8) . . ?
C19A O3A Ca1 123.2(10) . . ?
C2F O3F C19F 116.8(11) . . ?
C2F O3F Ca1 118.5(8) . . ?
C19F O3F Ca1 124.4(8) . . ?
C1F O1F Fe2 129.8(8) . . ?
C1F O1F Ca1 120.6(8) . . ?
Fe2 O1F Ca1 108.4(4) . . ?
C7B N1B C8B 115.1(10) . . ?
C7B N1B Fe1 109.9(7) . . ?
C8B N1B Fe1 111.6(7) . . ?
C2B O3B C19B 116.3(12) . . ?
C2B O3B Ca1 119.9(9) . . ?
C19B O3B Ca1 122.7(9) . . ?
C8A N1A C7A 116.7(10) . . ?
C8A N1A Fe1 111.2(7) . . ?
C7A N1A Fe1 110.1(8) . . ?
C18F O2F Fe2 121.3(9) . . ?
C8E N1E C7E 115.3(10) . . ?
C8E N1E Fe2 111.9(7) . . ?
C7E N1E Fe2 109.9(8) . . ?
O4B C18B O2B 122.4(14) . . ?
O4B C18B C8B 119.2(14) . . ?
O2B C18B C8B 118.3(12) . . ?
C8F N1F C7F 114.5(11) . . ?
C8F N1F Fe2 109.9(8) . . ?
C7F N1F Fe2 109.6(8) . . ?
C16B N2B C17B 108.7(12) . . ?
O4A C18A O2A 123.6(13) . . ?
O4A C18A C8A 119.0(14) . . ?
O2A C18A C8A 117.4(13) . . ?
O4E C18E O2E 121.1(12) . . ?
O4E C18E C8E 121.1(14) . . ?
O2E C18E C8E 117.7(14) . . ?
N1B C8B C18B 107.6(11) . . ?
N1B C8B C9B 116.5(11) . . ?
C18B C8B C9B 113.8(11) . . ?
C17A C10A C11A 104.9(13) . . ?
C17A C10A C9A 126.8(14) . . ?
C11A C10A C9A 128.2(14) . . ?
C17B C10B C11B 103.9(13) . . ?
C17B C10B C9B 128.3(14) . . ?
C11B C10B C9B 127.7(13) . . ?
C5A C6A C1A 119.4(12) . . ?
C5A C6A C7A 120.7(13) . . ?
C1A C6A C7A 119.9(12) . . ?
C16B C11B C12B 116.6(14) . . ?
C16B C11B C10B 108.1(13) . . ?
C12B C11B C10B 135.3(14) . . ?
C16A N2A C17A 107.3(13) . . ?
C16A C11A C10A 108.5(14) . . ?
C16A C11A C12A 118.3(15) . . ?
C10A C11A C12A 133.1(15) . . ?
C17E N2E C16E 109.8(12) . . ?
N1A C8A C9A 116.3(10) . . ?
N1A C8A C18A 108.4(11) . . ?
C9A C8A C18A 110.7(11) . . ?
O1A C1A C6A 124.9(12) . . ?
O1A C1A C2A 116.7(12) . . ?
C6A C1A C2A 118.3(12) . . ?
C10E C11E C12E 135.9(14) . . ?
C10E C11E C16E 108.1(13) . . ?
C12E C11E C16E 116.0(14) . . ?
C10B C9B C8B 113.9(10) . . ?
N2B C16B C15B 131.2(15) . . ?
N2B C16B C11B 107.0(13) . . ?
C15B C16B C11B 121.8(15) . . ?
N1B C7B C6B 110.9(11) . . ?
N1E C7E C6E 111.9(10) . . ?
C10B C17B N2B 112.2(14) . . ?
O1F C1F C2F 118.2(12) . . ?
O1F C1F C6F 124.3(13) . . ?
C2F C1F C6F 117.4(13) . . ?
C12B C13B C14B 120.6(16) . . ?
N1A C7A C6A 110.5(10) . . ?
C1E C6E C5E 118.8(14) . . ?
C1E C6E C7E 120.7(13) . . ?
C5E C6E C7E 120.5(13) . . ?
N2A C16A C15A 126.9(17) . . ?
N2A C16A C11A 109.0(14) . . ?
C15A C16A C11A 124.1(17) . . ?
C13B C12B C11B 120.2(14) . . ?
O1E C1E C6E 124.2(13) . . ?
O1E C1E C2E 117.9(12) . . ?
C6E C1E C2E 118.0(13) . . ?
C4E C5E C6E 122.6(15) . . ?
O1B C1B C2B 118.9(13) . . ?
O1B C1B C6B 120.4(15) . . ?
C2B C1B C6B 120.7(14) . . ?
C1F C2F C3F 123.2(14) . . ?
C1F C2F O3F 115.0(12) . . ?
C3F C2F O3F 121.8(15) . . ?
C3A C2A O3A 124.6(14) . . ?
C3A C2A C1A 120.7(14) . . ?
O3A C2A C1A 114.7(12) . . ?
C2E C3E C4E 121.8(15) . . ?
C13E C12E C11E 119.9(13) . . ?
O4F C18F O2F 122.0(14) . . ?
O4F C18F C8F 120.0(14) . . ?
O2F C18F C8F 117.9(13) . . ?
C5B C6B C1B 116.7(15) . . ?
C5B C6B C7B 122.0(14) . . ?
C1B C6B C7B 121.1(13) . . ?
C17F C10F C11F 105(2) . . ?
C17F C10F C9F 127(3) . . ?
C11F C10F C9F 127(2) . . ?
N1F C7F C6F 113.3(11) . . ?
C5F C6F C1F 118.2(14) . . ?
C5F C6F C7F 122.9(13) . . ?
C1F C6F C7F 118.9(13) . . ?
C15B C14B C13B 122.8(16) . . ?
C14B C15B C16B 118.1(15) . . ?
N1E C8E C18E 109.9(12) . . ?
N1E C8E C9E 115.7(11) . . ?
C18E C8E C9E 109.8(11) . . ?
C4F C5F C6F 123.2(14) . . ?
N2E C17E C10E 109.7(13) . . ?
C3E C2E O3E 127.5(14) . . ?
C3E C2E C1E 119.9(14) . . ?
O3E C2E C1E 112.6(12) . . ?
C10A C17A N2A 110.2(14) . . ?
C6A C5A C4A 121.0(13) . . ?
C10A C9A C8A 115.0(12) . . ?
C10F C9F C8F 116.2(13) . . ?
C3B C2B O3B 123.6(17) . . ?
C3B C2B C1B 120.6(17) . . ?
O3B C2B C1B 115.6(13) . . ?
C17E C10E C11E 107.3(13) . . ?
C17E C10E C9E 124.8(16) . . ?
C11E C10E C9E 127.8(14) . . ?
C4B C5B C6B 122.5(15) . . ?
C1X N1X C3X 126(2) . . ?
C1X N1X C2X 120(2) . . ?
C3X N1X C2X 114(2) . . ?
C5E C4E C3E 118.9(15) . . ?
C15E C16E N2E 131.2(14) . . ?
C15E C16E C11E 123.6(14) . . ?
N2E C16E C11E 105.0(14) . . ?
C12A C13A C14A 120.5(18) . . ?
C13A C12A C11A 117.1(15) . . ?
C15E C14E C13E 121.0(17) . . ?
C4F C3F C2F 118.3(15) . . ?
C5B C4B C3B 118.8(15) . . ?
C5F C4F C3F 119.5(15) . . ?
C2B C3B C4B 120.4(17) . . ?
N1F C8F C18F 109.5(12) . . ?
N1F C8F C9F 115.3(12) . . ?
C18F C8F C9F 111.5(12) . . ?
C12E C13E C14E 121.1(15) . . ?
C3A C4A C5A 118.6(13) . . ?
O1X C1X N1X 122(2) . . ?
C14E C15E C16E 118.4(14) . . ?
C17F N2F C16F 111(3) . . ?
C14A C15A C16A 117.1(18) . . ?
C15F C16F N2F 132(3) . . ?
C15F C16F C11F 123(3) . . ?
N2F C16F C11F 105(2) . . ?
C12F C11F C16F 122(3) . . ?
C12F C11F C10F 132(2) . . ?
C16F C11F C10F 107(2) . . ?
C2A C3A C4A 121.9(14) . . ?
C10E C9E C8E 114.8(11) . . ?
C15A C14A C13A 122.9(18) . . ?
C10F C17F N2F 112(3) . . ?
C4X N2X C6X 122(3) . . ?
C4X N2X C5X 120(3) . . ?
C6X N2X C5X 118(2) . . ?
C15F C14F C13F 119(3) . . ?
C11F C12F C13F 114(3) . . ?
O2X C4X N2X 125(3) . . ?
C12F C13F C14F 124(3) . . ?
C16F C15F C14F 118(3) . . ?
C7X N50 C55 121(4) . . ?
C7X N50 C50 112(4) . . ?
C55 N50 C50 126(4) . . ?
O52 C7X N50 130(5) . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.070





# start Validation Reply Form


_vrf_THETM01_Calcium_Structure_Complex_4 
;

PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550

RESPONSE: Crystals were fragile and cracks with time. Degraded during 
data collection. Data were collected till 26 degrees but refinement used
up to 20 degree. Refinments were also checked upto 22 degree but it 
increased Wr value above 0.30. Hence refinement were restricted upto 20
degrees.  Note on the structure: The crystal developed fracture during data
collection.The crystal has layered structure in the ac plane.A total 
of 16 out of 118 atoms are on the surface of the layer. These 
are the atoms with various degree of disorder or with high anisotro-
pic parameter. Out of these 16 atoms, C19a, C13f-C16f, N2f, C13a,
C14a, C15a belongs to two tryptophan indole ring has higher anisotropic
parameter. The C19A, a methoxy carbon has high ADP ratio. A solvent 
DMF, C7x, C50, C56, N50, C50, O52 and a water O were refined with 
0.5 occupancy and were not refined anisotropically. Further, some of
the residual intensity between the layers could
not be fitted to a particular solvents and we used SQUEEZE option
of the platon in the final stage of the refinement. 
;
_vrf_PLAT064_Calcium_Structure_Complex_4 
;
PROBLEM: Reported T(min) is Greater than Reported T(max) .         !       
RESPONSE:Corrected
;
_vrf_PLAT213_Calcium_Structure_Complex_4 
;
PROBLEM: Atom C19A            has ADP max/min Ratio .....        6.6 prolat

RESPONSE: See the note in the beginning of the response. 
The crystal has layered structure in the ac plane. The atom C19a in near
the disordered solvent region. This has affected it adversely.
;
_vrf_PLAT234_Calcium_Structure_Complex_4 
;
PROBLEM: Large Hirshfeld Difference C14A     --C15A     .       0.32 Ang.  

RESPONSE: See the note in the beginning of the response.
;
_vrf_PLAT090_Calcium_Structure_Complex_4 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.23 Note 
 
RESPONSE: Crystals were fragile and degraded during 
data collection. Data were collected till 26 degrees but refinement used
up to 20 degree. Few reflections were rejected using OMIT instruction as
the intensity ratio were poor. Also see the note in the beginning of the 
response.
;
_vrf_PLAT306_Calcium_Structure_Complex_4 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......          O Check 

RESPONSE: Solvent waster oxygen. H's could not be located of fixed.
;
_vrf_PLAT341_Calcium_Structure_Complex_4 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02401 Ang.  

RESPONSE: See the note in the beginning of the response. Some of the
affected C-C bonds in the two tryptophan ring are affected and has 
lower precision.These are in the pheripheral groups of the molecule. 
These lengths were not used in the manuscript and does not affect the 
content of the mmanuscript.
;
_vrf_PLAT430_Calcium_Structure_Complex_4 
;
PROBLEM: Short Inter D...A Contact  O1X      ..O3X      .       2.71 Ang.  

RESPONSE: Possible H-bond. The Hydrogens on the water O1x could not be refined
orlocated.
;
_vrf_PLAT922_Calcium_Structure_Complex_4 
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0070 Check 

RESPONSE: 5 OMIT instructions used to remove some weak reflections.
;
_vrf_PLAT987_Calcium_Structure_Complex_4 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 

RESPONSE: We did tesded BASF/TWIN refinement. Structure factor or anisotropic
values on the disordered atom did not improve. The molecule has 4 chiral carbon
and 4 N atoms which are chiral because of coordination with metal ions. The 
ligands used were enantiopure. Thus a Flack parameter close to zero is expected.
The Flack value is 0.052(37).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PotassiumStructure_Complex_3
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q2k
_database_code_depnum_ccdc_archive 'CCDC 2416638'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H36 Fe K N4 O9'
_chemical_formula_sum            'C38 H36 Fe K N4 O9'
_chemical_formula_weight         787.66
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 
'Slow evaporation of complex solution in methanol-water mixed solvent '
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark_purple

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


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

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

_cell_length_a                   9.383(2)
_cell_length_b                   10.395(3)
_cell_length_c                   39.792(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3881.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.97

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.957
# Correction details from .abs file generated by diffractometer
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88957
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6839
_reflns_number_gt                5227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL and Wingx'
_computing_publication_material  'Bruker SHELXTL and Wingx'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+2.6769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6839
_refine_ls_number_parameters     556
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.007
_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 0.49029(8) 0.64872(7) 0.40938(2) 0.0444(2) Uani 1 1 d . . . . .
K1 K 0.23061(16) 0.78893(13) 0.46660(3) 0.0613(4) Uani 1 1 d D . . . .
O1B O 0.3681(4) 0.5724(4) 0.44273(9) 0.0500(10) Uani 1 1 d . . . . .
O2B O 0.6669(4) 0.6790(4) 0.43705(9) 0.0543(10) Uani 1 1 d . . . . .
O1A O 0.4126(4) 0.8172(3) 0.41641(9) 0.0473(9) Uani 1 1 d D . . . .
O3B O 0.1932(4) 0.5422(4) 0.49326(10) 0.0547(10) Uani 1 1 d . . . . .
O2A O 0.3683(4) 0.5998(4) 0.37050(10) 0.0544(10) Uani 1 1 d . . . . .
N1A N 0.6133(5) 0.7271(5) 0.36688(11) 0.0478(12) Uani 1 1 d . . . . .
H1A H 0.705447 0.682722 0.366132 0.057 Uiso 1 1 calc R U . . .
O3 O 0.1617(12) 0.9434(12) 0.4133(3) 0.058(2) Uani 0.556(17) 1 d D U P A 1
O4B O 0.8151(5) 0.5930(4) 0.47409(11) 0.0734(13) Uani 1 1 d . . . . .
O4A O 0.3053(4) 0.6418(6) 0.31782(10) 0.0802(14) Uani 1 1 d . . . . .
N1B N 0.5950(4) 0.4587(4) 0.40912(11) 0.0455(11) Uani 1 1 d . . . . .
H1B H 0.660343 0.455973 0.389908 0.055 Uiso 1 1 calc R U . . .
N2B N 1.1003(5) 0.4701(5) 0.38328(13) 0.0605(14) Uani 1 1 d . . . . .
H2B H 1.173923 0.516932 0.379321 0.073 Uiso 1 1 calc R U . . .
C10B C 0.9110(5) 0.3865(5) 0.41009(15) 0.0467(13) Uani 1 1 d . . . . .
C1B C 0.3338(6) 0.4507(5) 0.45069(13) 0.0413(13) Uani 1 1 d . . . . .
C18B C 0.7258(6) 0.5831(6) 0.45129(15) 0.0524(15) Uani 1 1 d . . . . .
N2 N 1.0053(14) 0.6840(13) 0.3126(4) 0.065(3) Uani 0.624(19) 1 d D U P B 1
H2 H 1.090634 0.666977 0.319086 0.078 Uiso 0.624(19) 1 calc R U P B 1
C11B C 0.9226(6) 0.3274(5) 0.37763(14) 0.0475(14) Uani 1 1 d . . . . .
C10 C 0.7723(6) 0.6681(6) 0.30579(14) 0.0526(13) Uani 0.624(19) 1 d D U P B 1
C16B C 1.0433(6) 0.3805(6) 0.36191(15) 0.0506(15) Uani 1 1 d . . . . .
C8B C 0.6806(6) 0.4484(6) 0.44003(14) 0.0490(15) Uani 1 1 d . . . . .
H8B H 0.617507 0.414331 0.457526 0.059 Uiso 1 1 calc R U . . .
C17B C 1.0204(6) 0.4724(6) 0.41183(15) 0.0557(15) Uani 1 1 d . . . . .
H17B H 1.038251 0.525625 0.430133 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8890(13) 0.6143(15) 0.3194(5) 0.059(3) Uani 0.624(19) 1 d D U P B 1
H17 H 0.888956 0.538665 0.331875 0.071 Uiso 0.624(19) 1 calc R U P B 1
C11 C 0.8189(10) 0.7819(12) 0.2880(4) 0.053(2) Uani 0.624(19) 1 d DG U P B 1
C16 C 0.9651(10) 0.7873(11) 0.2934(4) 0.058(2) Uani 0.624(19) 1 d DG U P B 1
C15 C 1.0452(10) 0.8853(11) 0.2789(3) 0.066(3) Uani 0.624(19) 1 d DG U P B 1
H15 H 1.143074 0.888927 0.282545 0.079 Uiso 0.624(19) 1 calc R U P B 1
C14 C 0.9792(15) 0.9777(9) 0.2591(3) 0.067(3) Uani 0.624(19) 1 d G U P B 1
H14 H 1.032774 1.043255 0.249419 0.081 Uiso 0.624(19) 1 calc R U P B 1
C13 C 0.8329(15) 0.9723(8) 0.2537(3) 0.066(3) Uani 0.624(19) 1 d DG U P B 1
H13 H 0.788711 1.034123 0.240395 0.080 Uiso 0.624(19) 1 calc R U P B 1
C12 C 0.7528(11) 0.8743(12) 0.2681(4) 0.065(3) Uani 0.624(19) 1 d DG U P B 1
H12 H 0.654947 0.870663 0.264495 0.078 Uiso 0.624(19) 1 calc R U P B 1
C18A C 0.3922(6) 0.6453(7) 0.34069(16) 0.0563(15) Uani 1 1 d . . . . .
C8A C 0.5382(6) 0.7032(6) 0.33434(13) 0.0510(15) Uani 1 1 d . . . . .
H8A H 0.525156 0.785981 0.322976 0.061 Uiso 1 1 calc R U . . .
O1X O -0.0385(5) 0.8246(5) 0.48226(13) 0.1011(17) Uani 1 1 d . . . . .
C2B C 0.2384(6) 0.4314(5) 0.47774(13) 0.0468(14) Uani 1 1 d . . . . .
C6B C 0.3865(6) 0.3422(6) 0.43419(13) 0.0481(14) Uani 1 1 d . . . . .
C7A C 0.6406(6) 0.8669(6) 0.37271(16) 0.0607(17) Uani 1 1 d D . . . .
H7AA H 0.684041 0.878683 0.394620 0.073 Uiso 0.556(17) 1 calc R U P A 1
H7AB H 0.706475 0.898801 0.355867 0.073 Uiso 0.556(17) 1 calc R U P A 1
H7AC H 0.706475 0.898801 0.355867 0.073 Uiso 0.444(17) 1 calc R U P A 2
H7AD H 0.684041 0.878683 0.394620 0.073 Uiso 0.444(17) 1 calc R U P A 2
C9B C 0.8068(6) 0.3554(6) 0.43720(14) 0.0536(15) Uani 1 1 d . . . . .
H9BA H 0.856856 0.354291 0.458526 0.064 Uiso 1 1 calc R U . . .
H9BB H 0.769957 0.269493 0.433316 0.064 Uiso 1 1 calc R U . . .
C19B C 0.1050(7) 0.5296(6) 0.52224(15) 0.0655(18) Uani 1 1 d . . . . .
H19A H 0.014025 0.495289 0.515772 0.098 Uiso 1 1 calc R U . . .
H19B H 0.091888 0.612495 0.532430 0.098 Uiso 1 1 calc R U . . .
H19C H 0.149548 0.472592 0.538037 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2649(6) 0.9745(8) 0.3905(2) 0.055(3) Uani 0.556(17) 1 d DG U P A 1
C1 C 0.3933(5) 0.9081(5) 0.39222(12) 0.0506(13) Uani 0.556(17) 1 d DG U P A 1
C6 C 0.5050(5) 0.9414(5) 0.37098(13) 0.0567(13) Uani 0.556(17) 1 d DG U P A 1
C5 C 0.4883(10) 1.0409(8) 0.34800(19) 0.067(3) Uani 0.556(17) 1 d G U P A 1
H5 H 0.563051 1.063157 0.333794 0.081 Uiso 0.556(17) 1 calc R U P A 1
C4 C 0.3599(13) 1.1073(10) 0.3463(3) 0.067(3) Uani 0.556(17) 1 d G U P A 1
H4 H 0.348730 1.173879 0.330878 0.080 Uiso 0.556(17) 1 calc R U P A 1
C3 C 0.2482(9) 1.0740(10) 0.3675(3) 0.063(3) Uani 0.556(17) 1 d DG U P A 1
H3 H 0.162272 1.118423 0.366321 0.075 Uiso 0.556(17) 1 calc R U P A 1
C5B C 0.3425(7) 0.2207(6) 0.44386(17) 0.0648(18) Uani 1 1 d . . . . .
H5B H 0.379173 0.148958 0.432901 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6259(6) 0.6156(6) 0.31128(15) 0.0602(17) Uani 1 1 d D . . . .
H9BC H 0.632674 0.530654 0.321247 0.072 Uiso 0.376(19) 1 calc R U P B 2
H9BD H 0.577804 0.607191 0.289809 0.072 Uiso 0.376(19) 1 calc R U P B 2
H9AA H 0.632674 0.530654 0.321247 0.072 Uiso 0.624(19) 1 calc R U P B 1
H9AB H 0.577804 0.607191 0.289809 0.072 Uiso 0.624(19) 1 calc R U P B 1
C7B C 0.4890(6) 0.3530(5) 0.40495(14) 0.0524(13) Uani 1 1 d . . . . .
H7BA H 0.539440 0.272069 0.402451 0.063 Uiso 1 1 calc R U . . .
H7BB H 0.435072 0.367652 0.384513 0.063 Uiso 1 1 calc R U . . .
C12B C 0.8430(7) 0.2352(6) 0.36025(16) 0.0620(17) Uani 1 1 d . . . . .
H12B H 0.763325 0.197407 0.370031 0.074 Uiso 1 1 calc R U . . .
C14B C 1.0045(10) 0.2566(7) 0.31315(16) 0.0747(19) Uani 1 1 d . . . . .
H14B H 1.029906 0.231829 0.291504 0.090 Uiso 1 1 calc R U . . .
C3B C 0.1920(7) 0.3097(6) 0.48639(15) 0.0608(17) Uani 1 1 d . . . . .
H3B H 0.125424 0.298800 0.503464 0.073 Uiso 1 1 calc R U . . .
C15B C 1.0849(7) 0.3464(7) 0.32948(16) 0.0641(17) Uani 1 1 d . . . . .
H15B H 1.164243 0.383430 0.319364 0.077 Uiso 1 1 calc R U . . .
C13B C 0.8857(9) 0.2013(7) 0.32808(18) 0.077(2) Uani 1 1 d . . . . .
H13B H 0.833596 0.140128 0.316255 0.093 Uiso 1 1 calc R U . . .
C4B C 0.2456(8) 0.2043(6) 0.46939(18) 0.076(2) Uani 1 1 d . . . . .
H4B H 0.215952 0.121895 0.475251 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0252(15) 1.0026(19) 0.4094(5) 0.090(4) Uani 0.556(17) 1 d D U P A 1
H19D H -0.037709 0.972288 0.426746 0.135 Uiso 0.556(17) 1 calc R U P A 1
H19E H -0.013487 0.980953 0.387832 0.135 Uiso 0.556(17) 1 calc R U P A 1
H19F H 0.035088 1.094242 0.411177 0.135 Uiso 0.556(17) 1 calc R U P A 1
C10A C 0.7723(6) 0.6681(6) 0.30579(14) 0.0526(13) Uani 0.376(19) 1 d D U P B 2
C17A C 0.900(2) 0.645(3) 0.3207(9) 0.058(3) Uani 0.376(19) 1 d D U P B 2
H17A H 0.914709 0.578742 0.335962 0.070 Uiso 0.376(19) 1 calc R U P B 2
N2A N 1.005(2) 0.730(2) 0.3107(6) 0.062(3) Uani 0.376(19) 1 d D U P B 2
H2A H 1.092112 0.729040 0.317053 0.074 Uiso 0.376(19) 1 calc R U P B 2
C11A C 0.8006(18) 0.784(2) 0.2865(7) 0.053(3) Uani 0.376(19) 1 d DG U P B 2
C16A C 0.9444(17) 0.8149(18) 0.2891(6) 0.058(3) Uani 0.376(19) 1 d DG U P B 2
C15A C 0.9979(18) 0.9225(18) 0.2726(5) 0.065(3) Uani 0.376(19) 1 d DG U P B 2
H15A H 1.094105 0.942906 0.274292 0.078 Uiso 0.376(19) 1 calc R U P B 2
C14A C 0.908(3) 0.9996(13) 0.2536(4) 0.070(4) Uani 0.376(19) 1 d G U P B 2
H14A H 0.943294 1.071565 0.242592 0.084 Uiso 0.376(19) 1 calc R U P B 2
C13A C 0.764(2) 0.9690(16) 0.2511(5) 0.075(4) Uani 0.376(19) 1 d DG U P B 2
H13A H 0.703241 1.020612 0.238364 0.089 Uiso 0.376(19) 1 calc R U P B 2
C12A C 0.7102(17) 0.861(2) 0.2675(7) 0.065(3) Uani 0.376(19) 1 d DG U P B 2
H12A H 0.613998 0.840999 0.265835 0.078 Uiso 0.376(19) 1 calc R U P B 2
O3A O 0.1529(16) 0.9066(16) 0.4077(4) 0.058(2) Uani 0.444(17) 1 d D U P A 2
C2A C 0.2558(13) 0.9568(15) 0.3867(4) 0.055(3) Uani 0.444(17) 1 d DG U P A 2
C1A C 0.3933(5) 0.9081(5) 0.39222(12) 0.0506(13) Uani 0.444(17) 1 d DG U P A 2
C6A C 0.5050(5) 0.9414(5) 0.37098(13) 0.0567(13) Uani 0.444(17) 1 d DG U P A 2
C5A C 0.4792(16) 1.0291(15) 0.3449(4) 0.068(3) Uani 0.444(17) 1 d G U P A 2
H5A H 0.553530 1.053765 0.330847 0.081 Uiso 0.444(17) 1 calc R U P A 2
C4A C 0.3437(19) 1.0795(14) 0.3398(4) 0.068(4) Uani 0.444(17) 1 d G U P A 2
H4A H 0.327748 1.137398 0.322365 0.082 Uiso 0.444(17) 1 calc R U P A 2
C3A C 0.2320(14) 1.0433(15) 0.3607(4) 0.062(3) Uani 0.444(17) 1 d DG U P A 2
H3A H 0.141347 1.077052 0.357276 0.074 Uiso 0.444(17) 1 calc R U P A 2
C19A C 0.0087(19) 0.932(2) 0.3982(5) 0.090(4) Uani 0.444(17) 1 d D U P A 2
H19G H -0.053662 0.874880 0.410325 0.135 Uiso 0.444(17) 1 calc R U P A 2
H19H H -0.002340 0.917392 0.374516 0.135 Uiso 0.444(17) 1 calc R U P A 2
H19I H -0.014891 1.019178 0.403435 0.135 Uiso 0.444(17) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1A 1.918(3) . ?
Fe1 O1B 1.925(4) . ?
Fe1 O2A 1.991(4) . ?
Fe1 O2B 2.015(4) . ?
Fe1 N1A 2.204(5) . ?
Fe1 N1B 2.206(4) . ?
Fe1 K1 3.6394(16) . ?
K1 O1X 2.627(5) . ?
K1 O1A 2.644(4) . ?
K1 O3 2.739(10) . ?
K1 O3A 2.743(13) . ?
K1 O1B 2.763(4) . ?
K1 O4B 2.776(4) 4_466 ?
K1 O3B 2.797(4) . ?
K1 O1X 3.198(5) 4_566 ?
K1 C18B 3.528(6) 4_466 ?
O1B C1B 1.343(6) . ?
O2B C18B 1.273(7) . ?
O1A C1A 1.361(6) . ?
O1A C1 1.361(6) . ?
O3B C2B 1.375(6) . ?
O3B C19B 1.426(6) . ?
O2A C18A 1.296(7) . ?
N1A C7A 1.494(7) . ?
N1A C8A 1.495(7) . ?
N1A H1A 0.9800 . ?
O3 C2 1.366(11) . ?
O3 C19 1.429(13) . ?
O4B C18B 1.239(6) . ?
O4A C18A 1.223(7) . ?
N1B C8B 1.473(7) . ?
N1B C7B 1.492(7) . ?
N1B H1B 0.9800 . ?
N2B C17B 1.361(7) . ?
N2B C16B 1.370(7) . ?
N2B H2B 0.8600 . ?
C10B C17B 1.362(7) . ?
C10B C11B 1.434(8) . ?
C10B C9B 1.492(7) . ?
C1B C6B 1.396(7) . ?
C1B C2B 1.414(7) . ?
C18B C8B 1.530(8) . ?
N2 C17 1.338(13) . ?
N2 C16 1.371(10) . ?
N2 H2 0.8600 . ?
C11B C12B 1.398(8) . ?
C11B C16B 1.406(7) . ?
C10 C17 1.343(12) . ?
C10 C11 1.446(8) . ?
C10 C9 1.495(8) . ?
C16B C15B 1.394(8) . ?
C8B C9B 1.533(7) . ?
C8B H8B 0.9800 . ?
C17B H17B 0.9300 . ?
C17 H17 0.9300 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C13 1.3900 . ?
C14 H14 0.9300 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C18A C8A 1.517(8) . ?
C8A C9 1.532(8) . ?
C8A H8A 0.9800 . ?
C2B C3B 1.381(8) . ?
C6B C5B 1.383(8) . ?
C6B C7B 1.513(7) . ?
C7A C6 1.491(8) . ?
C7A C6A 1.491(8) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C7A H7AD 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C5B C4B 1.374(9) . ?
C5B H5B 0.9300 . ?
C9 C10A 1.495(8) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C12B C13B 1.387(8) . ?
C12B H12B 0.9300 . ?
C14B C15B 1.365(9) . ?
C14B C13B 1.387(10) . ?
C14B H14B 0.9300 . ?
C3B C4B 1.383(9) . ?
C3B H3B 0.9300 . ?
C15B H15B 0.9300 . ?
C13B H13B 0.9300 . ?
C4B H4B 0.9300 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C10A C17A 1.354(17) . ?
C10A C11A 1.455(11) . ?
C17A N2A 1.381(19) . ?
C17A H17A 0.9300 . ?
N2A C16A 1.356(16) . ?
N2A H2A 0.8600 . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A H15A 0.9300 . ?
C14A C13A 1.3900 . ?
C14A H14A 0.9300 . ?
C13A C12A 1.3900 . ?
C13A H13A 0.9300 . ?
C12A H12A 0.9300 . ?
O3A C2A 1.379(14) . ?
O3A C19A 1.428(16) . ?
C2A C1A 1.403(15) . ?
C2A C3A 1.3900 . ?
C1A C6A 1.3900 . ?
C6A C5A 1.403(16) . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9300 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9300 . ?
C3A H3A 0.9300 . ?
C19A H19G 0.9600 . ?
C19A H19H 0.9600 . ?
C19A H19I 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
O1A Fe1 O1B 92.83(15) . . ?
O1A Fe1 O2A 97.34(16) . . ?
O1B Fe1 O2A 95.05(16) . . ?
O1A Fe1 O2B 95.18(15) . . ?
O1B Fe1 O2B 100.25(16) . . ?
O2A Fe1 O2B 159.69(15) . . ?
O1A Fe1 N1A 88.48(17) . . ?
O1B Fe1 N1A 173.45(17) . . ?
O2A Fe1 N1A 78.41(16) . . ?
O2B Fe1 N1A 86.02(16) . . ?
O1A Fe1 N1B 171.03(16) . . ?
O1B Fe1 N1B 84.25(16) . . ?
O2A Fe1 N1B 91.38(16) . . ?
O2B Fe1 N1B 77.06(15) . . ?
N1A Fe1 N1B 95.38(17) . . ?
O1A Fe1 K1 44.64(11) . . ?
O1B Fe1 K1 48.31(11) . . ?
O2A Fe1 K1 101.74(12) . . ?
O2B Fe1 K1 98.41(11) . . ?
N1A Fe1 K1 133.06(13) . . ?
N1B Fe1 K1 131.29(13) . . ?
O1X K1 O1A 141.65(16) . . ?
O1X K1 O3 82.8(3) . . ?
O1A K1 O3 60.1(3) . . ?
O1X K1 O3A 83.4(3) . . ?
O1A K1 O3A 58.4(3) . . ?
O1X K1 O1B 130.18(16) . . ?
O1A K1 O1B 61.91(11) . . ?
O3 K1 O1B 108.7(3) . . ?
O3A K1 O1B 101.2(4) . . ?
O1X K1 O4B 90.61(15) . 4_466 ?
O1A K1 O4B 114.12(13) . 4_466 ?
O3 K1 O4B 117.9(3) . 4_466 ?
O1B K1 O4B 121.28(14) . 4_466 ?
O1X K1 O3B 85.33(16) . . ?
O1A K1 O3B 117.99(12) . . ?
O3 K1 O3B 143.3(3) . . ?
O3A K1 O3B 134.4(4) . . ?
O1B K1 O3B 56.09(11) . . ?
O4B K1 O3B 96.82(13) 4_466 . ?
O1X K1 O1X 123.52(8) . 4_566 ?
O1A K1 O1X 94.84(13) . 4_566 ?
O3 K1 O1X 150.4(3) . 4_566 ?
O3A K1 O1X 152.7(3) . 4_566 ?
O1B K1 O1X 66.54(13) . 4_566 ?
O4B K1 O1X 55.15(14) 4_466 4_566 ?
O3B K1 O1X 60.36(13) . 4_566 ?
O1X K1 C18B 73.44(16) . 4_466 ?
O1A K1 C18B 131.76(14) . 4_466 ?
O3 K1 C18B 119.6(3) . 4_466 ?
O1B K1 C18B 129.17(14) . 4_466 ?
O4B K1 C18B 18.11(12) 4_466 4_466 ?
O3B K1 C18B 89.59(14) . 4_466 ?
O1X K1 C18B 63.79(14) 4_566 4_466 ?
O1X K1 Fe1 148.03(13) . . ?
O1A K1 Fe1 30.64(8) . . ?
O3 K1 Fe1 84.7(3) . . ?
O3A K1 Fe1 79.7(3) . . ?
O1B K1 Fe1 31.35(8) . . ?
O4B K1 Fe1 121.18(10) 4_466 . ?
O3B K1 Fe1 87.37(8) . . ?
O1X K1 Fe1 78.28(10) 4_566 . ?
C18B K1 Fe1 137.64(10) 4_466 . ?
C1B O1B Fe1 133.9(3) . . ?
C1B O1B K1 125.0(3) . . ?
Fe1 O1B K1 100.34(15) . . ?
C18B O2B Fe1 118.5(4) . . ?
C1A O1A Fe1 125.6(3) . . ?
C1 O1A Fe1 125.6(3) . . ?
C1A O1A K1 121.7(3) . . ?
C1 O1A K1 121.7(3) . . ?
Fe1 O1A K1 104.73(15) . . ?
C2B O3B C19B 117.8(5) . . ?
C2B O3B K1 124.0(3) . . ?
C19B O3B K1 117.6(3) . . ?
C18A O2A Fe1 121.2(4) . . ?
C7A N1A C8A 112.1(4) . . ?
C7A N1A Fe1 109.3(4) . . ?
C8A N1A Fe1 110.9(3) . . ?
C7A N1A H1A 108.1 . . ?
C8A N1A H1A 108.1 . . ?
Fe1 N1A H1A 108.1 . . ?
C2 O3 C19 117.6(10) . . ?
C2 O3 K1 119.1(7) . . ?
C19 O3 K1 123.1(9) . . ?
C18B O4B K1 117.8(4) . 4_566 ?
C8B N1B C7B 113.7(4) . . ?
C8B N1B Fe1 107.7(3) . . ?
C7B N1B Fe1 111.3(3) . . ?
C8B N1B H1B 108.0 . . ?
C7B N1B H1B 108.0 . . ?
Fe1 N1B H1B 108.0 . . ?
C17B N2B C16B 108.4(5) . . ?
C17B N2B H2B 125.8 . . ?
C16B N2B H2B 125.8 . . ?
C17B C10B C11B 105.6(5) . . ?
C17B C10B C9B 126.8(5) . . ?
C11B C10B C9B 127.5(5) . . ?
O1B C1B C6B 124.4(5) . . ?
O1B C1B C2B 117.7(5) . . ?
C6B C1B C2B 117.8(5) . . ?
O4B C18B O2B 123.7(6) . . ?
O4B C18B C8B 118.5(6) . . ?
O2B C18B C8B 117.8(5) . . ?
O4B C18B K1 44.1(3) . 4_566 ?
O2B C18B K1 97.0(3) . 4_566 ?
C8B C18B K1 128.3(4) . 4_566 ?
C17 N2 C16 108.2(10) . . ?
C17 N2 H2 125.9 . . ?
C16 N2 H2 125.9 . . ?
C12B C11B C16B 118.6(5) . . ?
C12B C11B C10B 134.3(6) . . ?
C16B C11B C10B 107.1(5) . . ?
C17 C10 C11 107.0(8) . . ?
C17 C10 C9 122.6(8) . . ?
C11 C10 C9 130.4(6) . . ?
N2B C16B C15B 129.6(6) . . ?
N2B C16B C11B 107.8(5) . . ?
C15B C16B C11B 122.5(6) . . ?
N1B C8B C18B 109.2(5) . . ?
N1B C8B C9B 113.9(4) . . ?
C18B C8B C9B 112.6(5) . . ?
N1B C8B H8B 106.9 . . ?
C18B C8B H8B 106.9 . . ?
C9B C8B H8B 106.9 . . ?
N2B C17B C10B 111.2(5) . . ?
N2B C17B H17B 124.4 . . ?
C10B C17B H17B 124.4 . . ?
N2 C17 C10 110.9(10) . . ?
N2 C17 H17 124.5 . . ?
C10 C17 H17 124.5 . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C10 104.8(6) . . ?
C12 C11 C10 135.2(6) . . ?
N2 C16 C15 130.9(7) . . ?
N2 C16 C11 109.0(7) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4A C18A O2A 123.7(6) . . ?
O4A C18A C8A 119.3(6) . . ?
O2A C18A C8A 117.0(5) . . ?
N1A C8A C18A 110.3(4) . . ?
N1A C8A C9 111.4(5) . . ?
C18A C8A C9 110.4(5) . . ?
N1A C8A H8A 108.2 . . ?
C18A C8A H8A 108.2 . . ?
C9 C8A H8A 108.2 . . ?
K1 O1X K1 138.6(2) . 4_466 ?
O3B C2B C3B 123.9(5) . . ?
O3B C2B C1B 114.7(5) . . ?
C3B C2B C1B 121.3(5) . . ?
C5B C6B C1B 120.1(5) . . ?
C5B C6B C7B 118.1(5) . . ?
C1B C6B C7B 121.8(5) . . ?
C6 C7A N1A 110.6(4) . . ?
N1A C7A C6A 110.6(4) . . ?
C6 C7A H7AA 109.5 . . ?
N1A C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
N1A C7A H7AC 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
N1A C7A H7AD 109.5 . . ?
C6A C7A H7AD 109.5 . . ?
H7AC C7A H7AD 108.1 . . ?
C10B C9B C8B 115.0(5) . . ?
C10B C9B H9BA 108.5 . . ?
C8B C9B H9BA 108.5 . . ?
C10B C9B H9BB 108.5 . . ?
C8B C9B H9BB 108.5 . . ?
H9BA C9B H9BB 107.5 . . ?
O3B C19B H19A 109.5 . . ?
O3B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
O3B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
O3 C2 C1 117.6(7) . . ?
O3 C2 C3 122.2(7) . . ?
C1 C2 C3 120.0 . . ?
O1A C1 C6 120.1(4) . . ?
O1A C1 C2 119.7(4) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7A 119.1(5) . . ?
C5 C6 C7A 120.9(5) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4B C5B C6B 121.1(6) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C10A C9 C8A 111.3(5) . . ?
C10 C9 C8A 111.3(5) . . ?
C10A C9 H9BC 109.4 . . ?
C8A C9 H9BC 109.4 . . ?
C10A C9 H9BD 109.4 . . ?
C8A C9 H9BD 109.4 . . ?
H9BC C9 H9BD 108.0 . . ?
C10 C9 H9AA 109.4 . . ?
C8A C9 H9AA 109.4 . . ?
C10 C9 H9AB 109.4 . . ?
C8A C9 H9AB 109.4 . . ?
H9AA C9 H9AB 108.0 . . ?
N1B C7B C6B 113.1(4) . . ?
N1B C7B H7BA 109.0 . . ?
C6B C7B H7BA 109.0 . . ?
N1B C7B H7BB 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C13B C12B C11B 118.5(6) . . ?
C13B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C15B C14B C13B 121.6(6) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C2B C3B C4B 119.3(6) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C14B C15B C16B 117.4(6) . . ?
C14B C15B H15B 121.3 . . ?
C16B C15B H15B 121.3 . . ?
C12B C13B C14B 121.5(7) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C5B C4B C3B 120.2(6) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
O3 C19 H19D 109.5 . . ?
O3 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
O3 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17A C10A C11A 102.5(12) . . ?
C17A C10A C9 133.0(11) . . ?
C11A C10A C9 123.2(8) . . ?
C10A C17A N2A 112.9(16) . . ?
C10A C17A H17A 123.5 . . ?
N2A C17A H17A 123.5 . . ?
C16A N2A C17A 107.6(16) . . ?
C16A N2A H2A 126.2 . . ?
C17A N2A H2A 126.2 . . ?
C16A C11A C12A 120.0 . . ?
C16A C11A C10A 109.2(10) . . ?
C12A C11A C10A 130.8(10) . . ?
N2A C16A C11A 107.5(12) . . ?
N2A C16A C15A 132.3(12) . . ?
C11A C16A C15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C2A O3A C19A 115.8(13) . . ?
C2A O3A K1 120.0(10) . . ?
C19A O3A K1 123.9(11) . . ?
O3A C2A C1A 114.4(12) . . ?
O3A C2A C3A 125.7(11) . . ?
C1A C2A C3A 119.8(6) . . ?
O1A C1A C6A 120.1(4) . . ?
O1A C1A C2A 118.9(7) . . ?
C6A C1A C2A 120.6(8) . . ?
C5A C6A C1A 118.8(9) . . ?
C5A C6A C7A 121.3(8) . . ?
C1A C6A C7A 119.1(5) . . ?
C4A C5A C6A 120.7(6) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
O3A C19A H19G 109.5 . . ?
O3A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
O3A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 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 O1B C1B C6B -0.2(8) . . . . ?
K1 O1B C1B C6B 168.2(4) . . . . ?
Fe1 O1B C1B C2B 179.4(4) . . . . ?
K1 O1B C1B C2B -12.2(7) . . . . ?
K1 O4B C18B O2B 61.6(7) 4_566 . . . ?
K1 O4B C18B C8B -116.9(5) 4_566 . . . ?
Fe1 O2B C18B O4B -164.5(4) . . . . ?
Fe1 O2B C18B C8B 14.1(6) . . . . ?
Fe1 O2B C18B K1 -126.4(2) . . . 4_566 ?
C17B C10B C11B C12B -178.4(6) . . . . ?
C9B C10B C11B C12B 5.0(10) . . . . ?
C17B C10B C11B C16B 1.5(6) . . . . ?
C9B C10B C11B C16B -175.2(5) . . . . ?
C17B N2B C16B C15B 177.9(6) . . . . ?
C17B N2B C16B C11B 1.1(6) . . . . ?
C12B C11B C16B N2B 178.3(5) . . . . ?
C10B C11B C16B N2B -1.6(6) . . . . ?
C12B C11B C16B C15B 1.2(8) . . . . ?
C10B C11B C16B C15B -178.7(5) . . . . ?
C7B N1B C8B C18B -151.4(4) . . . . ?
Fe1 N1B C8B C18B -27.6(5) . . . . ?
C7B N1B C8B C9B 81.7(6) . . . . ?
Fe1 N1B C8B C9B -154.5(4) . . . . ?
O4B C18B C8B N1B -169.9(5) . . . . ?
O2B C18B C8B N1B 11.5(7) . . . . ?
K1 C18B C8B N1B 137.8(4) 4_566 . . . ?
O4B C18B C8B C9B -42.3(7) . . . . ?
O2B C18B C8B C9B 139.1(5) . . . . ?
K1 C18B C8B C9B -94.6(5) 4_566 . . . ?
C16B N2B C17B C10B -0.1(6) . . . . ?
C11B C10B C17B N2B -0.9(6) . . . . ?
C9B C10B C17B N2B 175.8(5) . . . . ?
C16 N2 C17 C10 -0.7(18) . . . . ?
C11 C10 C17 N2 1.3(18) . . . . ?
C9 C10 C17 N2 -175.9(10) . . . . ?
C17 C10 C11 C16 -1.3(13) . . . . ?
C9 C10 C11 C16 175.6(7) . . . . ?
C17 C10 C11 C12 177.1(13) . . . . ?
C9 C10 C11 C12 -6(2) . . . . ?
C17 N2 C16 C15 -177.7(13) . . . . ?
C17 N2 C16 C11 -0.1(13) . . . . ?
C12 C11 C16 N2 -177.9(12) . . . . ?
C10 C11 C16 N2 0.9(10) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C10 C11 C16 C15 178.7(13) . . . . ?
N2 C16 C15 C14 177.3(15) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -178.2(18) . . . . ?
Fe1 O2A C18A O4A -163.5(5) . . . . ?
Fe1 O2A C18A C8A 17.7(7) . . . . ?
C7A N1A C8A C18A -116.2(5) . . . . ?
Fe1 N1A C8A C18A 6.2(6) . . . . ?
C7A N1A C8A C9 120.8(5) . . . . ?
Fe1 N1A C8A C9 -116.7(4) . . . . ?
O4A C18A C8A N1A 166.2(6) . . . . ?
O2A C18A C8A N1A -14.9(7) . . . . ?
O4A C18A C8A C9 -70.3(8) . . . . ?
O2A C18A C8A C9 108.6(6) . . . . ?
C19B O3B C2B C3B 6.9(8) . . . . ?
K1 O3B C2B C3B -164.0(4) . . . . ?
C19B O3B C2B C1B -175.6(5) . . . . ?
K1 O3B C2B C1B 13.4(6) . . . . ?
O1B C1B C2B O3B -1.0(7) . . . . ?
C6B C1B C2B O3B 178.7(5) . . . . ?
O1B C1B C2B C3B 176.6(5) . . . . ?
C6B C1B C2B C3B -3.8(8) . . . . ?
O1B C1B C6B C5B -178.7(6) . . . . ?
C2B C1B C6B C5B 1.6(8) . . . . ?
O1B C1B C6B C7B -0.4(8) . . . . ?
C2B C1B C6B C7B 180.0(5) . . . . ?
C8A N1A C7A C6 55.7(6) . . . . ?
Fe1 N1A C7A C6 -67.7(5) . . . . ?
C8A N1A C7A C6A 55.7(6) . . . . ?
Fe1 N1A C7A C6A -67.7(5) . . . . ?
C17B C10B C9B C8B 83.0(7) . . . . ?
C11B C10B C9B C8B -101.0(7) . . . . ?
N1B C8B C9B C10B 58.4(7) . . . . ?
C18B C8B C9B C10B -66.7(6) . . . . ?
C19 O3 C2 C1 -174.1(10) . . . . ?
K1 O3 C2 C1 11.1(10) . . . . ?
C19 O3 C2 C3 9.9(14) . . . . ?
K1 O3 C2 C3 -164.9(4) . . . . ?
Fe1 O1A C1 C6 -51.2(6) . . . . ?
K1 O1A C1 C6 164.8(3) . . . . ?
Fe1 O1A C1 C2 133.6(4) . . . . ?
K1 O1A C1 C2 -10.4(5) . . . . ?
O3 C2 C1 O1A -0.9(8) . . . . ?
C3 C2 C1 O1A 175.2(6) . . . . ?
O3 C2 C1 C6 -176.1(8) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
O1A C1 C6 C5 -175.2(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O1A C1 C6 C7A 6.3(7) . . . . ?
C2 C1 C6 C7A -178.6(6) . . . . ?
N1A C7A C6 C1 56.8(7) . . . . ?
N1A C7A C6 C5 -121.7(5) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C7A C6 C5 C4 178.5(6) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
O3 C2 C3 C4 175.9(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1B C6B C5B C4B 0.8(9) . . . . ?
C7B C6B C5B C4B -177.6(6) . . . . ?
C17 C10 C9 C8A 108.4(12) . . . . ?
C11 C10 C9 C8A -68.0(13) . . . . ?
N1A C8A C9 C10A -54.8(7) . . . . ?
C18A C8A C9 C10A -177.7(5) . . . . ?
N1A C8A C9 C10 -54.8(7) . . . . ?
C18A C8A C9 C10 -177.7(5) . . . . ?
C8B N1B C7B C6B 56.9(6) . . . . ?
Fe1 N1B C7B C6B -64.9(5) . . . . ?
C5B C6B C7B N1B -144.0(5) . . . . ?
C1B C6B C7B N1B 37.7(7) . . . . ?
C16B C11B C12B C13B -0.8(9) . . . . ?
C10B C11B C12B C13B 179.1(6) . . . . ?
O3B C2B C3B C4B -179.3(6) . . . . ?
C1B C2B C3B C4B 3.4(9) . . . . ?
C13B C14B C15B C16B 0.2(10) . . . . ?
N2B C16B C15B C14B -177.3(6) . . . . ?
C11B C16B C15B C14B -0.9(9) . . . . ?
C11B C12B C13B C14B 0.1(10) . . . . ?
C15B C14B C13B C12B 0.2(11) . . . . ?
C6B C5B C4B C3B -1.2(10) . . . . ?
C2B C3B C4B C5B -0.9(10) . . . . ?
C8A C9 C10A C17A 96(2) . . . . ?
C8A C9 C10A C11A -69.0(17) . . . . ?
C11A C10A C17A N2A -4(3) . . . . ?
C9 C10A C17A N2A -171.1(14) . . . . ?
C10A C17A N2A C16A 2(3) . . . . ?
C17A C10A C11A C16A 5(2) . . . . ?
C9 C10A C11A C16A 173.8(8) . . . . ?
C17A C10A C11A C12A -175(2) . . . . ?
C9 C10A C11A C12A -6(3) . . . . ?
C17A N2A C16A C11A 2(2) . . . . ?
C17A N2A C16A C15A 177(2) . . . . ?
C12A C11A C16A N2A 176(2) . . . . ?
C10A C11A C16A N2A -4.3(18) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C10A C11A C16A C15A 180(2) . . . . ?
N2A C16A C15A C14A -175(3) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C10A C11A C12A C13A -180(3) . . . . ?
C19A O3A C2A C1A -166.7(15) . . . . ?
K1 O3A C2A C1A 19.1(18) . . . . ?
C19A O3A C2A C3A 10(2) . . . . ?
K1 O3A C2A C3A -164.1(10) . . . . ?
Fe1 O1A C1A C6A -51.2(6) . . . . ?
K1 O1A C1A C6A 164.8(3) . . . . ?
Fe1 O1A C1A C2A 121.8(10) . . . . ?
K1 O1A C1A C2A -22.2(11) . . . . ?
O3A C2A C1A O1A 1.2(18) . . . . ?
C3A C2A C1A O1A -175.8(8) . . . . ?
O3A C2A C1A C6A 174.2(10) . . . . ?
C3A C2A C1A C6A -2.8(17) . . . . ?
O1A C1A C6A C5A 175.8(10) . . . . ?
C2A C1A C6A C5A 2.9(16) . . . . ?
O1A C1A C6A C7A 6.3(7) . . . . ?
C2A C1A C6A C7A -166.6(10) . . . . ?
N1A C7A C6A C5A -112.4(11) . . . . ?
N1A C7A C6A C1A 56.8(7) . . . . ?
C1A C6A C5A C4A -1.6(17) . . . . ?
C7A C6A C5A C4A 167.7(9) . . . . ?
C6A C5A C4A C3A 0.2(13) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
O3A C2A C3A C4A -175.3(15) . . . . ?
C1A C2A C3A C4A 1.3(13) . . . . ?

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
N2B H2B O2A 0.86 2.05 2.899(6) 170.3 1_655 yes
C19B H19B O2B 0.96 2.58 3.483(7) 156.5 4_466 yes
C7B H7BB O2A 0.97 2.56 3.123(7) 117.4 . yes

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.052


# start Validation Reply Form
_vrf_PLAT430_PotassiumStructure_Complex_3 
;
PROBLEM: Short Inter D...A Contact  O1X      ..O4B      .       2.79 Ang.  
RESPONSE: Possible H-bond between water and carboxylate. The H's on the
water O1x could not be located or fixed reliably.
;
_vrf_PLAT601_PotassiumStructure_Complex_3 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        144 Ang**3
RESPONSE: Networked coordination polymer with narrow 1D channels along b
axis. Lined with aromatic Hs. Could not locate solvents within it.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Barium_Structure_Complex_5
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q4m
_database_code_depnum_ccdc_archive 'CCDC 2416640'
loop_
_audit_author_name
_audit_author_address
'Manabendra Ray'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H74 Ba Fe2 N8 O18, C3 H7 N O, C H4 O, O '
_chemical_formula_sum            'C82 H85 Ba Fe2 N9 O21'
_exptl_crystal_description       Block
_exptl_crystal_colour            Dark_purple
_diffrn_ambient_temperature      294(2)
_chemical_formula_weight         1781.62

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'
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      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

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

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

_cell_length_a                   16.360(5)
_cell_length_b                   16.523(5)
_cell_length_c                   30.908(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8355(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8965
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.61

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   0.6691
_exptl_transmission_factor_max   0.7340
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.909
# Correction details from .abs file generated by diffractometer
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170732
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.752
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_full        23.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13097
_reflns_number_gt                9853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL and Wingx'
_computing_publication_material  'Bruker SHELXTL and Wingx'
_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)+(0.0284P)²+27.2570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(6)
_refine_ls_number_reflns         13097
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
Ba1 Ba 0.36866(4) 0.36981(4) 0.62997(2) 0.0479(2) Uani 1 1 d . . . . .
Fe1 Fe 0.22331(10) 0.27485(10) 0.71257(6) 0.0438(4) Uani 1 1 d . . . . .
Fe2 Fe 0.45352(10) 0.52283(10) 0.54829(6) 0.0454(4) Uani 1 1 d . . . . .
O1A O 0.2219(5) 0.2985(4) 0.6512(2) 0.050(2) Uani 1 1 d . . . . .
O2B O 0.2718(5) 0.1640(5) 0.7086(3) 0.057(2) Uani 1 1 d . . . . .
O1E O 0.3918(5) 0.4231(4) 0.5417(2) 0.050(2) Uani 1 1 d . . . . .
O1F O 0.4342(5) 0.5198(4) 0.6101(2) 0.048(2) Uani 1 1 d . . . . .
O2E O 0.5661(5) 0.4747(5) 0.5510(3) 0.056(2) Uani 1 1 d . . . . .
O2A O 0.1407(5) 0.3570(4) 0.7326(3) 0.055(2) Uani 1 1 d . . . . .
O1B O 0.3208(4) 0.3399(5) 0.7182(3) 0.049(2) Uani 1 1 d . . . . .
O3B O 0.4631(5) 0.4120(5) 0.7029(3) 0.066(3) Uani 1 1 d . . . . .
O2F O 0.3610(5) 0.5970(4) 0.5339(3) 0.055(2) Uani 1 1 d . . . . .
O4B O 0.3425(6) 0.0672(6) 0.7406(3) 0.077(3) Uani 1 1 d . . . . .
O3F O 0.3140(5) 0.5195(5) 0.6676(3) 0.057(2) Uani 1 1 d . . . . .
O3A O 0.2136(6) 0.4198(5) 0.5977(3) 0.062(2) Uani 1 1 d . . . . .
O4A O 0.0129(5) 0.3967(5) 0.7380(4) 0.083(3) Uani 1 1 d . . . . .
O3E O 0.3230(5) 0.2803(5) 0.5549(3) 0.064(2) Uani 1 1 d . . . . .
N1E N 0.4837(6) 0.5096(6) 0.4799(3) 0.052(3) Uani 1 1 d . . . . .
H1E H 0.507257 0.560720 0.469736 0.062 Uiso 1 1 calc R U . . .
O4E O 0.6631(6) 0.4056(6) 0.5173(4) 0.083(3) Uani 1 1 d . . . . .
C6F C 0.4820(7) 0.6489(7) 0.6337(4) 0.050(3) Uani 1 1 d . . . . .
N1F N 0.5114(6) 0.6440(6) 0.5552(3) 0.050(3) Uani 1 1 d . . . . .
H1F H 0.556924 0.646805 0.534602 0.060 Uiso 1 1 calc R U . . .
C8B C 0.3008(7) 0.1777(7) 0.7844(4) 0.052(3) Uani 1 1 d . . . . .
H8B H 0.354203 0.202841 0.789235 0.062 Uiso 1 1 calc R U . . .
N1A N 0.1052(5) 0.2100(5) 0.7036(3) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.104415 0.164048 0.723688 0.058 Uiso 1 1 calc R U . . .
C18B C 0.3053(8) 0.1307(9) 0.7417(5) 0.059(3) Uani 1 1 d . . . . .
C1B C 0.3631(7) 0.3677(7) 0.7528(3) 0.043(3) Uani 1 1 d . . . . .
C18A C 0.0634(8) 0.3451(7) 0.7294(4) 0.054(3) Uani 1 1 d . . . . .
C6A C 0.0958(7) 0.2423(7) 0.6261(4) 0.049(3) Uani 1 1 d . . . . .
C1E C 0.3616(7) 0.3841(7) 0.5075(4) 0.048(3) Uani 1 1 d . . . . .
N1B N 0.2393(6) 0.2437(6) 0.7805(3) 0.049(3) Uani 1 1 d . . . . .
H1B H 0.187025 0.222008 0.790799 0.059 Uiso 1 1 calc R U . . .
C1F C 0.4282(8) 0.5837(7) 0.6366(4) 0.051(3) Uani 1 1 d . . . . .
C11A C -0.1471(8) 0.1626(9) 0.7112(4) 0.060(4) Uani 1 1 d . . . . .
C18E C 0.5985(8) 0.4413(7) 0.5170(5) 0.056(4) Uani 1 1 d . . . . .
C1A C 0.1575(7) 0.3005(7) 0.6247(4) 0.049(3) Uani 1 1 d . . . . .
C2B C 0.4381(8) 0.4078(7) 0.7455(4) 0.052(3) Uani 1 1 d . . . . .
C9A C -0.0203(8) 0.2242(8) 0.7507(4) 0.057(3) Uani 1 1 d . . . . .
C8E C 0.5468(9) 0.4459(7) 0.4759(4) 0.056(3) Uani 1 1 d . . . . .
H8E H 0.517451 0.394314 0.473756 0.068 Uiso 1 1 calc R U . . .
C2E C 0.3227(7) 0.3096(7) 0.5130(4) 0.052(3) Uani 1 1 d . . . . .
C10A C -0.0695(8) 0.1556(7) 0.7327(5) 0.058(4) Uani 1 1 d . . . . .
O4F O 0.3063(6) 0.7184(6) 0.5408(4) 0.098(4) Uani 1 1 d . . . . .
C9F C 0.4716(10) 0.7527(8) 0.5031(5) 0.074(4) Uani 1 1 d . . . . .
H9FA H 0.481581 0.713031 0.480626 0.089 Uiso 1 1 calc R U . . .
H9FB H 0.424352 0.784416 0.494584 0.089 Uiso 1 1 calc R U . . .
C7A C 0.1004(8) 0.1769(7) 0.6584(4) 0.059(4) Uani 1 1 d . . . . .
H7AA H 0.148286 0.143900 0.652697 0.071 Uiso 1 1 calc R U . . .
H7AB H 0.052546 0.142595 0.655786 0.071 Uiso 1 1 calc R U . . .
N2E N 0.7279(7) 0.6351(8) 0.4393(4) 0.081(4) Uani 1 1 d . . . . .
H2E H 0.761028 0.667772 0.451975 0.097 Uiso 1 1 calc R U . . .
C2A C 0.1497(7) 0.3636(9) 0.5946(4) 0.055(3) Uani 1 1 d . . . . .
C10B C 0.2030(9) 0.0815(10) 0.8210(5) 0.067(4) Uani 1 1 d . . . . .
O4X O 0.5322(6) 0.3349(6) 0.6020(4) 0.089(3) Uani 1 1 d . . . . .
C8F C 0.4525(8) 0.7098(7) 0.5439(4) 0.055(3) Uani 1 1 d . . . . .
H8F H 0.451725 0.749271 0.567590 0.066 Uiso 1 1 calc R U . . .
C6B C 0.3374(7) 0.3581(7) 0.7956(4) 0.050(3) Uani 1 1 d . . . . .
C9B C 0.2820(8) 0.1233(9) 0.8235(4) 0.068(4) Uani 1 1 d . . . . .
H9B H 0.317640 0.117421 0.846772 0.081 Uiso 1 1 calc R U . . .
N2A N -0.1131(9) 0.0326(8) 0.7145(5) 0.091(4) Uani 1 1 d . . . . .
H2A H -0.113364 -0.018933 0.710651 0.109 Uiso 1 1 calc R U . . .
N2F N 0.6687(9) 0.8582(11) 0.4987(6) 0.114(6) Uani 1 1 d . . . . .
H2F H 0.718790 0.862293 0.490522 0.137 Uiso 1 1 calc R U . . .
C7F C 0.5461(8) 0.6517(7) 0.5996(4) 0.060(4) Uani 1 1 d . . . . .
H7FA H 0.584781 0.608156 0.604412 0.072 Uiso 1 1 calc R U . . .
H7FB H 0.575548 0.702475 0.601732 0.072 Uiso 1 1 calc R U . . .
C2F C 0.3661(9) 0.5842(7) 0.6688(4) 0.055(3) Uani 1 1 d . . . . .
C9E C 0.5971(8) 0.4538(8) 0.4346(5) 0.067(4) Uani 1 1 d . . . . .
H9EA H 0.636230 0.409739 0.433697 0.080 Uiso 1 1 calc R U . . .
H9EB H 0.560809 0.447491 0.410003 0.080 Uiso 1 1 calc R U . . .
N1X N 0.8216(12) 0.5015(12) 0.5678(6) 0.122(6) Uani 1 1 d . . . . .
C11F C 0.5492(9) 0.8832(9) 0.5292(4) 0.063(4) Uani 1 1 d . . . . .
C8A C 0.0351(7) 0.2626(7) 0.7143(4) 0.047(3) Uani 1 1 d . . . . .
C10E C 0.6420(9) 0.5313(8) 0.4298(4) 0.068(4) Uani 1 1 d . . . . .
C10F C 0.5423(11) 0.8062(8) 0.5063(5) 0.071(4) Uani 1 1 d . . . . .
N2B N 0.1035(10) -0.0066(8) 0.8062(5) 0.095(5) Uani 1 1 d . . . . .
H2B H 0.079886 -0.049530 0.796562 0.114 Uiso 1 1 calc R U . . .
C16A C -0.1745(10) 0.0848(10) 0.7011(5) 0.069(4) Uani 1 1 d . . . . .
O3X O 0.4196(7) 0.2116(6) 0.6527(4) 0.089(3) Uani 1 1 d . . . . .
C12B C 0.1026(11) 0.1779(12) 0.8637(6) 0.096(5) Uani 1 1 d . . . . .
H12B H 0.141708 0.215638 0.872088 0.115 Uiso 1 1 calc R U . . .
C12A C -0.1981(10) 0.2269(11) 0.7008(5) 0.079(5) Uani 1 1 d . . . . .
H12A H -0.181947 0.279669 0.706661 0.095 Uiso 1 1 calc R U . . .
C11B C 0.1271(11) 0.1089(9) 0.8393(5) 0.074(4) Uani 1 1 d . . . . .
C16E C 0.7014(9) 0.6420(10) 0.3981(6) 0.080(4) Uani 1 1 d . . . . .
C3F C 0.3601(10) 0.6465(8) 0.6976(4) 0.069(4) Uani 1 1 d . . . . .
H3F H 0.319593 0.645828 0.718749 0.083 Uiso 1 1 calc R U . . .
C17A C -0.0523(9) 0.0750(9) 0.7345(5) 0.074(4) Uani 1 1 d . . . . .
H17A H -0.006356 0.052333 0.747377 0.089 Uiso 1 1 calc R U . . .
C7B C 0.2578(8) 0.3169(8) 0.8070(4) 0.055(3) Uani 1 1 d . . . . .
H7BA H 0.259538 0.301359 0.837265 0.065 Uiso 1 1 calc R U . . .
H7BB H 0.213651 0.355516 0.803536 0.065 Uiso 1 1 calc R U . . .
C5F C 0.4723(10) 0.7122(9) 0.6641(5) 0.072(4) Uani 1 1 d . . . . .
H5F H 0.507102 0.756614 0.662629 0.087 Uiso 1 1 calc R U . . .
C6E C 0.3672(8) 0.4142(7) 0.4648(4) 0.056(3) Uani 1 1 d . . . . .
C18F C 0.3678(10) 0.6739(8) 0.5394(5) 0.066(4) Uani 1 1 d . . . . .
C19A C 0.2056(9) 0.4918(9) 0.5721(5) 0.079(5) Uani 1 1 d . . . . .
H19A H 0.212585 0.478527 0.542067 0.119 Uiso 1 1 calc R U . . .
H19B H 0.246526 0.530263 0.580601 0.119 Uiso 1 1 calc R U . . .
H19C H 0.152322 0.514741 0.576423 0.119 Uiso 1 1 calc R U . . .
C12F C 0.4929(10) 0.9292(10) 0.5517(5) 0.076(4) Uani 1 1 d . . . . .
H12F H 0.439467 0.910911 0.555067 0.091 Uiso 1 1 calc R U . . .
C15F C 0.6526(12) 0.9875(13) 0.5418(7) 0.107(7) Uani 1 1 d . . . . .
H15F H 0.706023 1.006166 0.539015 0.128 Uiso 1 1 calc R U . . .
C13A C -0.2729(12) 0.2122(14) 0.6816(6) 0.102(6) Uani 1 1 d . . . . .
H13A H -0.307944 0.254555 0.674709 0.122 Uiso 1 1 calc R U . . .
C5A C 0.0313(9) 0.2474(9) 0.5958(5) 0.070(4) Uani 1 1 d . . . . .
H5A H -0.011119 0.209977 0.597266 0.084 Uiso 1 1 calc R U . . .
C5B C 0.3830(10) 0.3886(8) 0.8296(4) 0.066(4) Uani 1 1 d . . . . .
H5B H 0.365479 0.381471 0.857976 0.080 Uiso 1 1 calc R U . . .
C16F C 0.6286(12) 0.9138(11) 0.5244(6) 0.086(5) Uani 1 1 d . . . . .
C3B C 0.4814(9) 0.4384(9) 0.7806(5) 0.073(4) Uani 1 1 d . . . . .
H3B H 0.530366 0.465556 0.775783 0.087 Uiso 1 1 calc R U . . .
C3E C 0.2872(9) 0.2684(10) 0.4798(6) 0.080(5) Uani 1 1 d . . . . .
H3E H 0.259104 0.220375 0.484854 0.096 Uiso 1 1 calc R U . . .
C17F C 0.6178(13) 0.7959(11) 0.4882(5) 0.095(6) Uani 1 1 d . . . . .
H17F H 0.632591 0.752066 0.471037 0.114 Uiso 1 1 calc R U . . .
C13B C 0.0220(14) 0.1898(15) 0.8752(7) 0.127(7) Uani 1 1 d . . . . .
H13B H 0.006556 0.237920 0.888547 0.153 Uiso 1 1 calc R U . . .
C14B C -0.0356(12) 0.1313(17) 0.8672(7) 0.131(7) Uani 1 1 d . . . . .
H14B H -0.088543 0.138007 0.877576 0.157 Uiso 1 1 calc R U . . .
C4B C 0.4541(10) 0.4294(9) 0.8211(5) 0.072(4) Uani 1 1 d . . . . .
H4B H 0.483826 0.451354 0.843909 0.087 Uiso 1 1 calc R U . . .
C7E C 0.4085(8) 0.4934(8) 0.4544(4) 0.064(4) Uani 1 1 d . . . . .
H7EA H 0.422380 0.493868 0.423928 0.077 Uiso 1 1 calc R U . . .
H7EB H 0.369983 0.537021 0.459473 0.077 Uiso 1 1 calc R U . . .
C4F C 0.4140(11) 0.7104(10) 0.6954(5) 0.084(5) Uani 1 1 d . . . . .
H4F H 0.410465 0.752457 0.715310 0.100 Uiso 1 1 calc R U . . .
O5X O 0.3742(13) 1.0474(11) 0.6527(6) 0.171(7) Uani 1 1 d . . . . .
H5X H 0.352757 1.090149 0.659924 0.257 Uiso 1 1 calc R U . . .
C11E C 0.6449(11) 0.5779(9) 0.3909(6) 0.084(5) Uani 1 1 d . . . . .
C5E C 0.3329(8) 0.3701(10) 0.4307(4) 0.070(4) Uani 1 1 d . . . . .
H5E H 0.337185 0.389660 0.402587 0.084 Uiso 1 1 calc R U . . .
C15A C -0.2475(12) 0.0670(12) 0.6818(6) 0.090(5) Uani 1 1 d . . . . .
H15A H -0.263601 0.014461 0.675249 0.108 Uiso 1 1 calc R U . . .
C14A C -0.2944(12) 0.1330(17) 0.6730(5) 0.108(6) Uani 1 1 d . . . . .
H14A H -0.345041 0.124086 0.660160 0.130 Uiso 1 1 calc R U . . .
C3A C 0.0888(8) 0.3651(10) 0.5642(4) 0.072(4) Uani 1 1 d . . . . .
H3A H 0.087268 0.405879 0.543487 0.086 Uiso 1 1 calc R U . . .
C17B C 0.1825(10) 0.0123(10) 0.7997(6) 0.076(5) Uani 1 1 d . . . . .
H17B H 0.218372 -0.017890 0.782809 0.091 Uiso 1 1 calc R U . . .
C19B C 0.5409(9) 0.4476(10) 0.6958(6) 0.098(6) Uani 1 1 d . . . . .
H19D H 0.542035 0.500710 0.708284 0.147 Uiso 1 1 calc R U . . .
H19E H 0.551017 0.451337 0.665234 0.147 Uiso 1 1 calc R U . . .
H19F H 0.582336 0.414642 0.708971 0.147 Uiso 1 1 calc R U . . .
C17E C 0.6945(10) 0.5695(9) 0.4573(5) 0.083(5) Uani 1 1 d . . . . .
H17E H 0.705702 0.551951 0.485289 0.100 Uiso 1 1 calc R U . . .
C16B C 0.0663(11) 0.0517(13) 0.8301(6) 0.089(6) Uani 1 1 d . . . . .
C15B C -0.0158(14) 0.0610(15) 0.8433(7) 0.116(7) Uani 1 1 d . . . . .
H15B H -0.055234 0.022519 0.836544 0.140 Uiso 1 1 calc R U . . .
C4A C 0.0292(9) 0.3050(11) 0.5645(6) 0.083(5) Uani 1 1 d . . . . .
H4A H -0.011525 0.304294 0.543529 0.099 Uiso 1 1 calc R U . . .
C19E C 0.2928(11) 0.2001(8) 0.5599(5) 0.092(6) Uani 1 1 d . . . . .
H19G H 0.237211 0.197605 0.549992 0.137 Uiso 1 1 calc R U . . .
H19H H 0.294953 0.184967 0.589903 0.137 Uiso 1 1 calc R U . . .
H19I H 0.325713 0.163475 0.543261 0.137 Uiso 1 1 calc R U . . .
C13F C 0.5171(15) 1.0038(12) 0.5696(5) 0.107(6) Uani 1 1 d . . . . .
H13F H 0.480214 1.034212 0.585777 0.129 Uiso 1 1 calc R U . . .
C15E C 0.7220(13) 0.6977(10) 0.3653(7) 0.120(7) Uani 1 1 d . . . . .
H15E H 0.756299 0.741265 0.371083 0.144 Uiso 1 1 calc R U . . .
C19F C 0.2449(9) 0.5209(9) 0.6949(5) 0.085(5) Uani 1 1 d . . . . .
H19J H 0.262232 0.525572 0.724494 0.127 Uiso 1 1 calc R U . . .
H19K H 0.214294 0.471800 0.691292 0.127 Uiso 1 1 calc R U . . .
H19L H 0.211014 0.566367 0.687589 0.127 Uiso 1 1 calc R U . . .
C4E C 0.2936(9) 0.2994(10) 0.4381(6) 0.081(5) Uani 1 1 d . . . . .
H4E H 0.270682 0.271277 0.415058 0.097 Uiso 1 1 calc R U . . .
C12E C 0.6121(14) 0.5691(11) 0.3490(7) 0.124(8) Uani 1 1 d . . . . .
H12E H 0.577006 0.526332 0.342830 0.148 Uiso 1 1 calc R U . . .
O1X O 0.752(2) 0.6187(14) 0.5548(7) 0.239(14) Uani 1 1 d . . . . .
C3X C 0.761(2) 0.554(2) 0.5720(10) 0.183(16) Uani 1 1 d . . . . .
H3X H 0.720303 0.538672 0.591128 0.219 Uiso 1 1 calc R U . . .
O2X O 0.7433(15) 0.7711(12) 0.5799(5) 0.219(10) Uani 1 1 d . . . . .
C14F C 0.5949(17) 1.0314(14) 0.5631(7) 0.122(8) Uani 1 1 d . . . . .
H14F H 0.608951 1.082242 0.573739 0.147 Uiso 1 1 calc R U . . .
C1X C 0.823(2) 0.4239(16) 0.5888(10) 0.212(16) Uani 1 1 d . . . . .
H1XA H 0.866684 0.422531 0.609502 0.319 Uiso 1 1 calc R U . . .
H1XB H 0.831077 0.382195 0.567640 0.319 Uiso 1 1 calc R U . . .
H1XC H 0.771845 0.415204 0.603393 0.319 Uiso 1 1 calc R U . . .
C6X C 0.3199(18) 1.000(2) 0.6363(11) 0.29(3) Uani 1 1 d . . . . .
H6XA H 0.317925 0.950877 0.652538 0.441 Uiso 1 1 calc R U . . .
H6XB H 0.333774 0.988733 0.606793 0.441 Uiso 1 1 calc R U . . .
H6XC H 0.267510 1.026424 0.637393 0.441 Uiso 1 1 calc R U . . .
C14E C 0.6904(18) 0.6860(14) 0.3249(9) 0.177(13) Uani 1 1 d . . . . .
H14E H 0.707082 0.719052 0.302231 0.212 Uiso 1 1 calc R U . . .
C4X C 0.5470(14) 0.2649(11) 0.5719(8) 0.150(10) Uani 1 1 d . . . . .
H4XA H 0.533546 0.215208 0.586290 0.225 Uiso 1 1 calc R U . . .
H4XB H 0.603463 0.264043 0.563455 0.225 Uiso 1 1 calc R U . . .
H4XC H 0.513336 0.270809 0.546609 0.225 Uiso 1 1 calc R U . . .
C2X C 0.896(2) 0.522(2) 0.5462(11) 0.28(2) Uani 1 1 d . . . . .
H2XA H 0.892438 0.576645 0.535606 0.419 Uiso 1 1 calc R U . . .
H2XB H 0.904586 0.485822 0.522422 0.419 Uiso 1 1 calc R U . . .
H2XC H 0.940741 0.517908 0.566150 0.419 Uiso 1 1 calc R U . . .
C13E C 0.6320(19) 0.6239(15) 0.3173(8) 0.185(13) Uani 1 1 d . . . . .
H13E H 0.606889 0.620222 0.290354 0.222 Uiso 1 1 calc R U . . .
C5X C 0.4794(12) 0.2005(12) 0.6854(8) 0.142(9) Uani 1 1 d . . . . .
H5XA H 0.525534 0.234654 0.679585 0.213 Uiso 1 1 calc R U . . .
H5XB H 0.496550 0.144948 0.685701 0.213 Uiso 1 1 calc R U . . .
H5XC H 0.456447 0.214337 0.713013 0.213 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1A 2.754(8) . ?
Ba1 O1F 2.768(7) . ?
Ba1 O3B 2.819(8) . ?
Ba1 O3X 2.832(10) . ?
Ba1 O3A 2.847(9) . ?
Ba1 O3E 2.850(9) . ?
Ba1 O4X 2.871(10) . ?
Ba1 O3F 2.877(8) . ?
Ba1 O1B 2.880(8) . ?
Ba1 O1E 2.891(8) . ?
Ba1 Fe1 3.826(2) . ?
Ba1 Fe2 3.833(2) . ?
Fe1 O1B 1.931(7) . ?
Fe1 O1A 1.937(8) . ?
Fe1 O2B 2.000(8) . ?
Fe1 O2A 2.013(8) . ?
Fe1 N1B 2.177(9) . ?
Fe1 N1A 2.227(9) . ?
Fe2 O1F 1.939(8) . ?
Fe2 O1E 1.944(7) . ?
Fe2 O2F 1.999(8) . ?
Fe2 O2E 2.009(8) . ?
Fe2 N1E 2.182(10) . ?
Fe2 N1F 2.225(9) . ?
O1A C1A 1.336(13) . ?
O2B C18B 1.284(14) . ?
O1E C1E 1.334(13) . ?
O1F C1F 1.341(13) . ?
O2E C18E 1.298(15) . ?
O2A C18A 1.284(14) . ?
O1B C1B 1.353(12) . ?
O3B C2B 1.383(15) . ?
O3B C19B 1.419(15) . ?
O2F C18F 1.287(14) . ?
O4B C18B 1.214(15) . ?
O3F C2F 1.368(15) . ?
O3F C19F 1.411(14) . ?
O3A C2A 1.401(15) . ?
O3A C19A 1.436(15) . ?
O4A C18A 1.216(13) . ?
O3E C2E 1.384(15) . ?
O3E C19E 1.423(15) . ?
N1E C8E 1.479(15) . ?
N1E C7E 1.484(16) . ?
O4E C18E 1.211(14) . ?
C6F C1F 1.395(15) . ?
C6F C5F 1.415(18) . ?
C6F C7F 1.487(17) . ?
N1F C7F 1.489(15) . ?
N1F C8F 1.495(15) . ?
C8B N1B 1.489(14) . ?
C8B C18B 1.530(18) . ?
C8B C9B 1.539(17) . ?
N1A C8A 1.476(14) . ?
N1A C7A 1.504(15) . ?
C1B C6B 1.397(15) . ?
C1B C2B 1.414(16) . ?
C18A C8A 1.514(16) . ?
C6A C1A 1.395(16) . ?
C6A C5A 1.416(17) . ?
C6A C7A 1.473(17) . ?
C1E C2E 1.396(16) . ?
C1E C6E 1.412(16) . ?
N1B C7B 1.493(15) . ?
C1F C2F 1.421(18) . ?
C11A C12A 1.39(2) . ?
C11A C16A 1.396(18) . ?
C11A C10A 1.439(18) . ?
C18E C8E 1.529(19) . ?
C1A C2A 1.401(17) . ?
C2B C3B 1.389(18) . ?
C9A C10A 1.498(17) . ?
C9A C8A 1.577(17) . ?
C8E C9E 1.523(17) . ?
C2E C3E 1.363(18) . ?
C10A C17A 1.362(18) . ?
O4F C18F 1.247(16) . ?
C9F C10F 1.46(2) . ?
C9F C8F 1.480(18) . ?
N2E C17E 1.335(17) . ?
N2E C16E 1.351(18) . ?
C2A C3A 1.371(16) . ?
C10B C17B 1.36(2) . ?
C10B C11B 1.44(2) . ?
C10B C9B 1.468(19) . ?
O4X C4X 1.50(2) . ?
C8F C18F 1.512(19) . ?
C6B C5B 1.384(17) . ?
C6B C7B 1.510(17) . ?
N2A C17A 1.365(18) . ?
N2A C16A 1.385(19) . ?
N2F C17F 1.36(2) . ?
N2F C16F 1.38(2) . ?
C2F C3F 1.366(16) . ?
C9E C10E 1.484(18) . ?
N1X C3X 1.32(3) . ?
N1X C2X 1.43(3) . ?
N1X C1X 1.44(3) . ?
C11F C12F 1.383(19) . ?
C11F C16F 1.40(2) . ?
C11F C10F 1.46(2) . ?
C10E C17E 1.36(2) . ?
C10E C11E 1.43(2) . ?
C10F C17F 1.37(2) . ?
N2B C17B 1.344(19) . ?
N2B C16B 1.36(2) . ?
C16A C15A 1.37(2) . ?
O3X C5X 1.42(2) . ?
C12B C13B 1.38(2) . ?
C12B C11B 1.42(2) . ?
C12A C13A 1.38(2) . ?
C11B C16B 1.40(2) . ?
C16E C15E 1.41(2) . ?
C16E C11E 1.42(2) . ?
C3F C4F 1.38(2) . ?
C5F C4F 1.36(2) . ?
C6E C5E 1.400(17) . ?
C6E C7E 1.507(18) . ?
C12F C13F 1.41(2) . ?
C15F C14F 1.36(3) . ?
C15F C16F 1.39(2) . ?
C13A C14A 1.38(3) . ?
C5A C4A 1.36(2) . ?
C5B C4B 1.37(2) . ?
C3B C4B 1.34(2) . ?
C3E C4E 1.39(2) . ?
C13B C14B 1.37(3) . ?
C14B C15B 1.41(3) . ?
O5X C6X 1.28(3) . ?
C11E C12E 1.41(2) . ?
C5E C4E 1.35(2) . ?
C15A C14A 1.36(3) . ?
C3A C4A 1.39(2) . ?
C16B C15B 1.41(3) . ?
C13F C14F 1.37(3) . ?
C15E C14E 1.37(3) . ?
C12E C13E 1.37(3) . ?
O1X C3X 1.21(4) . ?
C14E C13E 1.42(3) . ?

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 Ba1 O1F 140.7(2) . . ?
O1A Ba1 O3B 113.2(2) . . ?
O1F Ba1 O3B 75.1(2) . . ?
O1A Ba1 O3X 78.6(3) . . ?
O1F Ba1 O3X 140.1(3) . . ?
O3B Ba1 O3X 82.5(3) . . ?
O1A Ba1 O3A 55.3(2) . . ?
O1F Ba1 O3A 90.5(2) . . ?
O3B Ba1 O3A 134.1(3) . . ?
O3X Ba1 O3A 128.1(3) . . ?
O1A Ba1 O3E 75.1(2) . . ?
O1F Ba1 O3E 112.7(2) . . ?
O3B Ba1 O3E 157.3(3) . . ?
O3X Ba1 O3E 78.5(3) . . ?
O3A Ba1 O3E 68.4(3) . . ?
O1A Ba1 O4X 143.0(3) . . ?
O1F Ba1 O4X 75.6(3) . . ?
O3B Ba1 O4X 77.3(3) . . ?
O3X Ba1 O4X 67.4(3) . . ?
O3A Ba1 O4X 141.6(3) . . ?
O3E Ba1 O4X 84.0(3) . . ?
O1A Ba1 O3F 90.0(2) . . ?
O1F Ba1 O3F 56.0(2) . . ?
O3B Ba1 O3F 68.6(3) . . ?
O3X Ba1 O3F 141.7(3) . . ?
O3A Ba1 O3F 67.4(3) . . ?
O3E Ba1 O3F 133.9(3) . . ?
O4X Ba1 O3F 125.8(3) . . ?
O1A Ba1 O1B 57.6(2) . . ?
O1F Ba1 O1B 117.9(2) . . ?
O3B Ba1 O1B 55.6(2) . . ?
O3X Ba1 O1B 71.7(3) . . ?
O3A Ba1 O1B 98.0(2) . . ?
O3E Ba1 O1B 127.6(2) . . ?
O4X Ba1 O1B 120.3(3) . . ?
O3F Ba1 O1B 71.3(2) . . ?
O1A Ba1 O1E 118.0(2) . . ?
O1F Ba1 O1E 57.9(2) . . ?
O3B Ba1 O1E 127.4(2) . . ?
O3X Ba1 O1E 118.5(3) . . ?
O3A Ba1 O1E 72.4(2) . . ?
O3E Ba1 O1E 54.9(2) . . ?
O4X Ba1 O1E 69.8(3) . . ?
O3F Ba1 O1E 99.2(2) . . ?
O1B Ba1 O1E 168.9(2) . . ?
O1A Ba1 Fe1 28.78(16) . . ?
O1F Ba1 Fe1 139.08(15) . . ?
O3B Ba1 Fe1 84.77(18) . . ?
O3X Ba1 Fe1 68.8(2) . . ?
O3A Ba1 Fe1 78.40(19) . . ?
O3E Ba1 Fe1 99.62(18) . . ?
O4X Ba1 Fe1 134.3(2) . . ?
O3F Ba1 Fe1 83.65(17) . . ?
O1B Ba1 Fe1 29.39(15) . . ?
O1E Ba1 Fe1 146.70(16) . . ?
O1A Ba1 Fe2 139.02(16) . . ?
O1F Ba1 Fe2 28.79(16) . . ?
O3B Ba1 Fe2 99.47(18) . . ?
O3X Ba1 Fe2 131.7(2) . . ?
O3A Ba1 Fe2 84.31(18) . . ?
O3E Ba1 Fe2 84.34(18) . . ?
O4X Ba1 Fe2 66.2(2) . . ?
O3F Ba1 Fe2 79.16(17) . . ?
O1B Ba1 Fe2 146.65(16) . . ?
O1E Ba1 Fe2 29.59(15) . . ?
Fe1 Ba1 Fe2 159.26(4) . . ?
O1B Fe1 O1A 89.2(3) . . ?
O1B Fe1 O2B 100.8(3) . . ?
O1A Fe1 O2B 97.5(4) . . ?
O1B Fe1 O2A 98.7(3) . . ?
O1A Fe1 O2A 99.0(3) . . ?
O2B Fe1 O2A 154.6(3) . . ?
O1B Fe1 N1B 86.9(4) . . ?
O1A Fe1 N1B 173.4(4) . . ?
O2B Fe1 N1B 78.1(4) . . ?
O2A Fe1 N1B 86.8(3) . . ?
O1B Fe1 N1A 174.7(3) . . ?
O1A Fe1 N1A 88.0(4) . . ?
O2B Fe1 N1A 84.1(3) . . ?
O2A Fe1 N1A 77.3(3) . . ?
N1B Fe1 N1A 96.3(4) . . ?
O1B Fe1 Ba1 47.0(2) . . ?
O1A Fe1 Ba1 43.2(2) . . ?
O2B Fe1 Ba1 95.1(3) . . ?
O2A Fe1 Ba1 110.2(2) . . ?
N1B Fe1 Ba1 131.8(3) . . ?
N1A Fe1 Ba1 130.8(3) . . ?
O1F Fe2 O1E 89.8(3) . . ?
O1F Fe2 O2F 96.4(3) . . ?
O1E Fe2 O2F 95.9(3) . . ?
O1F Fe2 O2E 95.7(4) . . ?
O1E Fe2 O2E 98.3(3) . . ?
O2F Fe2 O2E 161.3(4) . . ?
O1F Fe2 N1E 171.8(4) . . ?
O1E Fe2 N1E 86.1(4) . . ?
O2F Fe2 N1E 91.0(4) . . ?
O2E Fe2 N1E 78.0(4) . . ?
O1F Fe2 N1F 89.9(3) . . ?
O1E Fe2 N1F 173.8(3) . . ?
O2F Fe2 N1F 78.0(3) . . ?
O2E Fe2 N1F 87.8(3) . . ?
N1E Fe2 N1F 95.0(4) . . ?
O1F Fe2 Ba1 43.5(2) . . ?
O1E Fe2 Ba1 47.3(2) . . ?
O2F Fe2 Ba1 106.1(3) . . ?
O2E Fe2 Ba1 92.5(2) . . ?
N1E Fe2 Ba1 130.8(3) . . ?
N1F Fe2 Ba1 133.2(3) . . ?
C1A O1A Fe1 128.1(7) . . ?
C1A O1A Ba1 122.0(7) . . ?
Fe1 O1A Ba1 108.0(3) . . ?
C18B O2B Fe1 120.9(9) . . ?
C1E O1E Fe2 133.2(7) . . ?
C1E O1E Ba1 123.6(6) . . ?
Fe2 O1E Ba1 103.1(3) . . ?
C1F O1F Fe2 126.4(7) . . ?
C1F O1F Ba1 122.8(7) . . ?
Fe2 O1F Ba1 107.8(3) . . ?
C18E O2E Fe2 120.6(9) . . ?
C18A O2A Fe1 122.3(8) . . ?
C1B O1B Fe1 133.0(7) . . ?
C1B O1B Ba1 123.4(7) . . ?
Fe1 O1B Ba1 103.6(3) . . ?
C2B O3B C19B 115.7(11) . . ?
C2B O3B Ba1 126.0(7) . . ?
C19B O3B Ba1 118.1(9) . . ?
C18F O2F Fe2 120.7(10) . . ?
C2F O3F C19F 118.1(10) . . ?
C2F O3F Ba1 119.2(7) . . ?
C19F O3F Ba1 120.3(8) . . ?
C2A O3A C19A 116.3(10) . . ?
C2A O3A Ba1 119.8(7) . . ?
C19A O3A Ba1 121.0(8) . . ?
C2E O3E C19E 115.2(10) . . ?
C2E O3E Ba1 125.5(7) . . ?
C19E O3E Ba1 119.1(8) . . ?
C8E N1E C7E 113.9(10) . . ?
C8E N1E Fe2 108.1(7) . . ?
C7E N1E Fe2 110.1(7) . . ?
C1F C6F C5F 117.1(13) . . ?
C1F C6F C7F 121.0(11) . . ?
C5F C6F C7F 121.9(12) . . ?
C7F N1F C8F 113.4(10) . . ?
C7F N1F Fe2 109.1(7) . . ?
C8F N1F Fe2 110.9(7) . . ?
N1B C8B C18B 109.6(10) . . ?
N1B C8B C9B 110.9(10) . . ?
C18B C8B C9B 113.0(11) . . ?
C8A N1A C7A 112.4(9) . . ?
C8A N1A Fe1 111.3(6) . . ?
C7A N1A Fe1 109.6(7) . . ?
O4B C18B O2B 124.2(13) . . ?
O4B C18B C8B 119.1(12) . . ?
O2B C18B C8B 116.6(12) . . ?
O1B C1B C6B 123.7(11) . . ?
O1B C1B C2B 118.5(10) . . ?
C6B C1B C2B 117.7(11) . . ?
O4A C18A O2A 123.1(11) . . ?
O4A C18A C8A 119.3(11) . . ?
O2A C18A C8A 117.6(11) . . ?
C1A C6A C5A 118.5(12) . . ?
C1A C6A C7A 119.4(11) . . ?
C5A C6A C7A 122.0(12) . . ?
O1E C1E C2E 119.8(11) . . ?
O1E C1E C6E 123.1(11) . . ?
C2E C1E C6E 117.1(11) . . ?
C8B N1B C7B 114.4(9) . . ?
C8B N1B Fe1 109.4(7) . . ?
C7B N1B Fe1 111.2(7) . . ?
O1F C1F C6F 121.5(11) . . ?
O1F C1F C2F 118.9(10) . . ?
C6F C1F C2F 119.5(11) . . ?
C12A C11A C16A 117.4(15) . . ?
C12A C11A C10A 134.4(14) . . ?
C16A C11A C10A 108.2(13) . . ?
O4E C18E O2E 123.8(15) . . ?
O4E C18E C8E 121.0(13) . . ?
O2E C18E C8E 115.2(11) . . ?
O1A C1A C6A 122.2(11) . . ?
O1A C1A C2A 119.8(11) . . ?
C6A C1A C2A 117.9(11) . . ?
O3B C2B C3B 125.1(12) . . ?
O3B C2B C1B 115.6(10) . . ?
C3B C2B C1B 119.3(13) . . ?
C10A C9A C8A 110.4(11) . . ?
N1E C8E C9E 112.7(10) . . ?
N1E C8E C18E 110.6(10) . . ?
C9E C8E C18E 113.7(12) . . ?
C3E C2E O3E 122.2(12) . . ?
C3E C2E C1E 122.9(13) . . ?
O3E C2E C1E 115.0(11) . . ?
C17A C10A C11A 106.2(12) . . ?
C17A C10A C9A 127.9(14) . . ?
C11A C10A C9A 125.8(12) . . ?
C10F C9F C8F 113.6(12) . . ?
C6A C7A N1A 111.4(10) . . ?
C17E N2E C16E 109.3(13) . . ?
C3A C2A C1A 122.3(14) . . ?
C3A C2A O3A 125.3(13) . . ?
C1A C2A O3A 112.3(11) . . ?
C17B C10B C11B 104.1(14) . . ?
C17B C10B C9B 129.6(15) . . ?
C11B C10B C9B 126.3(15) . . ?
C4X O4X Ba1 119.4(10) . . ?
C9F C8F N1F 114.2(12) . . ?
C9F C8F C18F 107.6(12) . . ?
N1F C8F C18F 109.1(10) . . ?
C5B C6B C1B 121.0(12) . . ?
C5B C6B C7B 116.8(12) . . ?
C1B C6B C7B 122.1(11) . . ?
C10B C9B C8B 114.1(11) . . ?
C17A N2A C16A 110.1(13) . . ?
C17F N2F C16F 110.5(15) . . ?
C6F C7F N1F 112.5(10) . . ?
C3F C2F O3F 124.1(13) . . ?
C3F C2F C1F 120.8(13) . . ?
O3F C2F C1F 115.0(10) . . ?
C10E C9E C8E 115.1(11) . . ?
C3X N1X C2X 122(3) . . ?
C3X N1X C1X 123(3) . . ?
C2X N1X C1X 114(2) . . ?
C12F C11F C16F 118.2(16) . . ?
C12F C11F C10F 132.1(15) . . ?
C16F C11F C10F 109.6(14) . . ?
N1A C8A C18A 111.2(9) . . ?
N1A C8A C9A 111.6(10) . . ?
C18A C8A C9A 108.5(10) . . ?
C17E C10E C11E 104.8(14) . . ?
C17E C10E C9E 130.5(14) . . ?
C11E C10E C9E 124.3(14) . . ?
C17F C10F C9F 127.9(16) . . ?
C17F C10F C11F 103.7(15) . . ?
C9F C10F C11F 128.4(14) . . ?
C17B N2B C16B 110.3(15) . . ?
C15A C16A N2A 128.9(16) . . ?
C15A C16A C11A 125.1(17) . . ?
N2A C16A C11A 106.0(14) . . ?
C5X O3X Ba1 120.0(11) . . ?
C13B C12B C11B 121.3(19) . . ?
C13A C12A C11A 119.8(17) . . ?
C16B C11B C12B 116.6(18) . . ?
C16B C11B C10B 108.7(15) . . ?
C12B C11B C10B 134.7(16) . . ?
N2E C16E C15E 131.0(16) . . ?
N2E C16E C11E 107.0(14) . . ?
C15E C16E C11E 121.9(17) . . ?
C2F C3F C4F 119.9(14) . . ?
C10A C17A N2A 109.5(14) . . ?
N1B C7B C6B 114.3(10) . . ?
C4F C5F C6F 122.4(14) . . ?
C5E C6E C1E 119.6(13) . . ?
C5E C6E C7E 118.1(12) . . ?
C1E C6E C7E 122.3(11) . . ?
O4F C18F O2F 121.1(15) . . ?
O4F C18F C8F 120.3(11) . . ?
O2F C18F C8F 118.6(13) . . ?
C11F C12F C13F 119.4(16) . . ?
C14F C15F C16F 117.3(18) . . ?
C14A C13A C12A 118.4(19) . . ?
C4A C5A C6A 122.2(14) . . ?
C4B C5B C6B 119.4(13) . . ?
N2F C16F C15F 132(2) . . ?
N2F C16F C11F 105.1(16) . . ?
C15F C16F C11F 122.5(18) . . ?
C4B C3B C2B 121.3(14) . . ?
C2E C3E C4E 118.8(14) . . ?
N2F C17F C10F 111.1(16) . . ?
C14B C13B C12B 121(2) . . ?
C13B C14B C15B 121(2) . . ?
C3B C4B C5B 121.2(14) . . ?
N1E C7E C6E 114.5(11) . . ?
C5F C4F C3F 120.1(14) . . ?
C12E C11E C16E 117.9(17) . . ?
C12E C11E C10E 134.9(16) . . ?
C16E C11E C10E 106.8(15) . . ?
C4E C5E C6E 120.9(14) . . ?
C14A C15A C16A 114.1(17) . . ?
C15A C14A C13A 125.2(18) . . ?
C2A C3A C4A 119.5(14) . . ?
N2B C17B C10B 111.0(16) . . ?
N2E C17E C10E 112.0(15) . . ?
N2B C16B C11B 105.7(16) . . ?
N2B C16B C15B 131(2) . . ?
C11B C16B C15B 123(2) . . ?
C16B C15B C14B 117(2) . . ?
C5A C4A C3A 119.2(14) . . ?
C14F C13F C12F 119.8(19) . . ?
C14E C15E C16E 118.3(18) . . ?
C5E C4E C3E 120.8(14) . . ?
C13E C12E C11E 119.9(19) . . ?
O1X C3X N1X 129(4) . . ?
C15F C14F C13F 123(2) . . ?
C15E C14E C13E 121(2) . . ?
C12E C13E C14E 121(2) . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.092


# start Validation Reply Form
_vrf_THETM01_Barium_Structure_Complex_5 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data collected upto theta 25.6 degree but some of the higher angle
data were weak and not used in the refinement. Refinement was restricted to
24 degree. Also 5 OMIT instructions were used to remove weak reflections.
;
_vrf_PLAT306_Barium_Structure_Complex_5 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2X Check 
RESPONSE: Solvent waster oxygen. H's could not be located of fixed.
;
_vrf_PLAT342_Barium_Structure_Complex_5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02264 Ang.  
RESPONSE: Some of the affected C-C bonds in the two tryptophan ring, 
out of four tryptophan are affected and has lower precision.These are 
in the pheripheral groups of the molecule. These lengths were not used 
in the manuscript and does not affect the content or conclusions of the 
mmanuscript.
;
_vrf_PLAT414_Barium_Structure_Complex_5 
;
PROBLEM: Short Intra D-H..H-X       H5X      ..H6XC     .       1.88 Ang.  
RESPONSE: Both are H's on a methyl and OH on the same Methanol, added during 
the refinement. The short distance is a result of non optimization of 
dihedral angle.
;
_vrf_PLAT430_Barium_Structure_Complex_5 
;
PROBLEM: Short Inter D...A Contact  O1X      ..O2X      .       2.64 Ang.  

RESPONSE: Possible H-bond between the solvent DMF and water. 
H's could not be located or fixed.
;
_vrf_PLAT987_Barium_Structure_Complex_5 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
 
RESPONSE: We did tesded BASF/TWIN refinement. Structure factor or anisotropic
values on the disordered atom did not improve. The molecule has chiral carbon
and N atoms which are chiral because of coordination with metal ions. The 
ligands used were enantiopure. Thus a Flack parameter close to zero is expected.
The Flack value is 0.052(6).
;
# end Validation Reply Form
