# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx_Sam_SBDy20
_database_code_depnum_ccdc_archive 'CCDC 1828981'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C6O12FeMn,C21H21N2O2
_chemical_formula_sum            'C27 H21 Fe Mn N2 O14'
_chemical_formula_weight         708.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.2752(13)
_cell_length_b                   16.6110(11)
_cell_length_c                   9.2679(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.769(6)
_cell_angle_gamma                90
_cell_volume                     2813.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2614
_cell_measurement_theta_min      3.1035
_cell_measurement_theta_max      25.0619

_exptl_crystal_description       Prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68430
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.2131
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4979
_reflns_number_gt                2827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0392P)²+8.5239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.74899(6) 0.33786(6) 0.64778(11) 0.0294(3) Uani 0.5 1 d . . P A 1
Mn1 Mn 0.74899(6) 0.33786(6) 0.64778(11) 0.0294(3) Uani 0.5 1 d . . P A 2
Fe11 Fe 0.74971(6) 0.66352(6) 0.57360(11) 0.0325(3) Uani 0.5 1 d . . P B 3
Mn11 Mn 0.74971(6) 0.66352(6) 0.57360(11) 0.0325(3) Uani 0.5 1 d . . P B 4
O1 O 0.6858(2) 0.4385(3) 0.6941(5) 0.0337(12) Uani 1 1 d . . . . .
O2 O 0.8153(2) 0.4292(3) 0.5635(5) 0.0331(12) Uani 1 1 d . . . . .
O3 O 0.8102(3) 0.2497(3) 0.5440(5) 0.0345(12) Uani 1 1 d . . . . .
O4 O 0.6856(2) 0.3219(3) 0.4566(5) 0.0306(12) Uani 1 1 d . . . . .
O5 O 0.8085(2) 0.1756(3) 0.3416(5) 0.0313(12) Uani 1 1 d . . . . .
O6 O 0.6829(2) 0.2430(3) 0.2610(5) 0.0325(12) Uani 1 1 d . . . . .
O11 O 0.6830(3) 0.5717(3) 0.6499(5) 0.0365(13) Uani 1 1 d . . . . .
O12 O 0.8146(3) 0.5627(3) 0.5268(5) 0.0374(13) Uani 1 1 d . . . . .
O13 O 0.8142(3) 0.7440(3) 0.4625(5) 0.0347(12) Uani 1 1 d . . . . .
O14 O 0.6885(3) 0.6763(3) 0.3838(5) 0.0350(12) Uani 1 1 d . . . . .
O15 O 0.8120(3) 0.8201(3) 0.2623(5) 0.0371(13) Uani 1 1 d . . . . .
O16 O 0.6874(3) 0.7483(3) 0.1785(5) 0.0338(12) Uani 1 1 d . . . . .
C1 C 0.7109(4) 0.5027(5) 0.6461(8) 0.0323(18) Uani 1 1 d . . . . .
C2 C 0.7874(4) 0.4980(5) 0.5723(8) 0.0311(18) Uani 1 1 d . . . . .
C3 C 0.7830(4) 0.2269(4) 0.4260(8) 0.0268(17) Uani 1 1 d . . . . .
C4 C 0.7108(4) 0.2681(4) 0.3771(8) 0.0262(16) Uani 1 1 d . . . . .
C13 C 0.7862(4) 0.7675(4) 0.3461(8) 0.0293(17) Uani 1 1 d . . . . .
C14 C 0.7145(4) 0.7270(4) 0.2979(8) 0.0304(18) Uani 1 1 d . . . . .
C0D C 0.7510(4) 0.0050(4) 0.6289(8) 0.0284(17) Uani 1 1 d . . . . .
H0D H 0.7554 -0.0172 0.5350 0.034 Uiso 1 1 calc R U . . .
C1D C 0.6873(4) -0.0105(4) 0.7014(8) 0.0312(18) Uani 1 1 d . . . . .
H1D H 0.6832 0.0062 0.7990 0.037 Uiso 1 1 calc R U . . .
C2D C 0.6284(4) -0.0504(4) 0.6341(8) 0.0307(18) Uani 1 1 d . . . . .
C3D C 0.5648(4) -0.1087(4) 0.4598(7) 0.0250(16) Uani 1 1 d . . . . .
C4D C 0.5435(4) -0.1407(4) 0.3324(7) 0.0314(18) Uani 1 1 d . . . . .
H4D H 0.5768 -0.1474 0.2555 0.038 Uiso 1 1 calc R U . . .
C5D C 0.4705(4) -0.1635(4) 0.3189(7) 0.0293(17) Uani 1 1 d . . . . .
H5D H 0.4530 -0.1879 0.2323 0.035 Uiso 1 1 calc R U . . .
C6D C 0.4224(4) -0.1502(4) 0.4344(7) 0.0298(17) Uani 1 1 d . . . . .
H6D H 0.3724 -0.1646 0.4222 0.036 Uiso 1 1 calc R U . . .
C7D C 0.4448(4) -0.1173(4) 0.5637(8) 0.0336(18) Uani 1 1 d . . . . .
H7D H 0.4121 -0.1086 0.6410 0.040 Uiso 1 1 calc R U . . .
C8D C 0.5184(4) -0.0978(4) 0.5733(7) 0.0311(18) Uani 1 1 d . . . . .
C9D C 0.5325(4) -0.0457(4) 0.8301(7) 0.0315(18) Uani 1 1 d . . . . .
H9D1 H 0.4886 -0.0110 0.8222 0.038 Uiso 1 1 calc R U . . .
H9D2 H 0.5703 -0.0158 0.8859 0.038 Uiso 1 1 calc R U . . .
C10D C 0.5133(4) -0.1218(4) 0.9100(8) 0.0383(19) Uani 1 1 d . . . . .
H10A H 0.4953 -0.1080 1.0060 0.058 Uiso 1 1 calc R U . . .
H10B H 0.4752 -0.1510 0.8561 0.058 Uiso 1 1 calc R U . . .
H10C H 0.5569 -0.1558 0.9197 0.058 Uiso 1 1 calc R U . . .
C11D C 0.8093(4) 0.0503(4) 0.6814(7) 0.0275(17) Uani 1 1 d . . . . .
H11D H 0.8076 0.0700 0.7775 0.033 Uiso 1 1 calc R U . . .
C12D C 0.8703(4) 0.0679(4) 0.5983(8) 0.0308(18) Uani 1 1 d . . . . .
C13D C 0.9435(3) 0.0676(4) 0.4107(8) 0.0265(17) Uani 1 1 d . . . . .
C14D C 0.9718(4) 0.0536(5) 0.2783(8) 0.0359(19) Uani 1 1 d . . . . .
H14D H 0.9489 0.0194 0.2091 0.043 Uiso 1 1 calc R U . . .
C15D C 1.0381(4) 0.0944(5) 0.2524(8) 0.039(2) Uani 1 1 d . . . . .
H15D H 1.0616 0.0872 0.1625 0.047 Uiso 1 1 calc R U . . .
C16D C 1.0694(4) 0.1438(5) 0.3535(8) 0.038(2) Uani 1 1 d . . . . .
H16D H 1.1142 0.1697 0.3312 0.045 Uiso 1 1 calc R U . . .
C17D C 1.0386(4) 0.1580(4) 0.4880(8) 0.0360(19) Uani 1 1 d . . . . .
H17D H 1.0611 0.1922 0.5578 0.043 Uiso 1 1 calc R U . . .
C18D C 0.9734(3) 0.1191(4) 0.5124(8) 0.0277(17) Uani 1 1 d . . . . .
C19D C 0.9326(4) 0.1700(4) 0.7583(7) 0.0361(19) Uani 1 1 d . . . . .
H19A H 0.8829 0.1805 0.7952 0.043 Uiso 1 1 calc R U . . .
H19B H 0.9536 0.2222 0.7284 0.043 Uiso 1 1 calc R U . . .
C20D C 0.9790(4) 0.1355(5) 0.8782(8) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.9807 0.1735 0.9591 0.068 Uiso 1 1 calc R U . . .
H20B H 0.9579 0.0845 0.9103 0.068 Uiso 1 1 calc R U . . .
H20C H 1.0287 0.1262 0.8434 0.068 Uiso 1 1 calc R U . . .
O1D O 0.6337(2) -0.0791(3) 0.4996(5) 0.0321(12) Uani 1 1 d . . . . .
O11D O 0.8788(2) 0.0352(3) 0.4660(5) 0.0290(12) Uani 1 1 d . . . . .
N1D N 0.5600(3) -0.0626(3) 0.6844(6) 0.0310(14) Uani 1 1 d . . . . .
N11D N 0.9265(3) 0.1172(3) 0.6310(6) 0.0268(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.080(5) . ?
Fe1 O3 2.085(5) . ?
Fe1 O6 2.097(5) 4_566 ?
Fe1 O2 2.098(5) . ?
Fe1 O5 2.100(5) 4_566 ?
Fe1 O4 2.120(5) . ?
Mn1 O1 2.080(5) . ?
Mn1 O3 2.085(5) . ?
Mn1 O6 2.097(5) 4_566 ?
Mn1 O2 2.098(5) . ?
Mn1 O5 2.100(5) 4_566 ?
Mn1 O4 2.120(5) . ?
Fe11 O13 2.067(5) . ?
Fe11 O11 2.082(5) . ?
Fe11 O14 2.083(5) . ?
Fe11 O15 2.091(5) 4_576 ?
Fe11 O16 2.101(5) 4_576 ?
Fe11 O12 2.101(5) . ?
Mn11 O13 2.067(5) . ?
Mn11 O11 2.082(5) . ?
Mn11 O14 2.083(5) . ?
Mn11 O15 2.091(5) 4_576 ?
Mn11 O16 2.101(5) 4_576 ?
Mn11 O12 2.101(5) . ?
O1 C1 1.246(8) . ?
O2 C2 1.256(8) . ?
O3 C3 1.253(8) . ?
O4 C4 1.251(8) . ?
O5 C3 1.251(7) . ?
O5 Mn1 2.100(5) 4_565 ?
O5 Fe1 2.100(5) 4_565 ?
O6 C4 1.256(8) . ?
O6 Mn1 2.097(5) 4_565 ?
O6 Fe1 2.097(5) 4_565 ?
O11 C1 1.254(8) . ?
O12 C2 1.259(8) . ?
O13 C13 1.250(8) . ?
O14 C14 1.256(8) . ?
O15 C13 1.265(8) . ?
O15 Mn11 2.091(5) 4_575 ?
O15 Fe11 2.091(5) 4_575 ?
O16 C14 1.258(8) . ?
O16 Mn11 2.101(5) 4_575 ?
O16 Fe11 2.101(5) 4_575 ?
C1 C2 1.565(9) . ?
C3 C4 1.549(10) . ?
C13 C14 1.533(10) . ?
C0D C1D 1.375(9) . ?
C0D C11D 1.388(9) . ?
C0D H0D 0.9500 . ?
C1D C2D 1.404(9) . ?
C1D H1D 0.9500 . ?
C2D O1D 1.340(8) . ?
C2D N1D 1.355(8) . ?
C3D C4D 1.347(9) . ?
C3D C8D 1.372(8) . ?
C3D O1D 1.397(7) . ?
C4D C5D 1.392(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.411(9) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.374(9) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.386(9) . ?
C7D H7D 0.9500 . ?
C8D N1D 1.400(9) . ?
C9D N1D 1.474(8) . ?
C9D C10D 1.509(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
C11D C12D 1.395(9) . ?
C11D H11D 0.9500 . ?
C12D N11D 1.346(8) . ?
C12D O11D 1.351(8) . ?
C13D C14D 1.358(9) . ?
C13D C18D 1.380(9) . ?
C13D O11D 1.402(7) . ?
C14D C15D 1.413(10) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.365(10) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.394(9) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.378(9) . ?
C17D H17D 0.9500 . ?
C18D N11D 1.403(8) . ?
C19D N11D 1.472(8) . ?
C19D C20D 1.502(10) . ?
C19D H19A 0.9900 . ?
C19D H19B 0.9900 . ?
C20D H20A 0.9800 . ?
C20D H20B 0.9800 . ?
C20D H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 164.20(19) . . ?
O1 Fe1 O6 94.94(18) . 4_566 ?
O3 Fe1 O6 95.57(18) . 4_566 ?
O1 Fe1 O2 79.69(18) . . ?
O3 Fe1 O2 91.15(18) . . ?
O6 Fe1 O2 171.26(19) 4_566 . ?
O1 Fe1 O5 101.06(18) . 4_566 ?
O3 Fe1 O5 92.59(19) . 4_566 ?
O6 Fe1 O5 78.42(18) 4_566 4_566 ?
O2 Fe1 O5 95.74(18) . 4_566 ?
O1 Fe1 O4 88.53(18) . . ?
O3 Fe1 O4 79.44(18) . . ?
O6 Fe1 O4 91.50(18) 4_566 . ?
O2 Fe1 O4 95.22(18) . . ?
O5 Fe1 O4 166.56(18) 4_566 . ?
O1 Mn1 O3 164.20(19) . . ?
O1 Mn1 O6 94.94(18) . 4_566 ?
O3 Mn1 O6 95.57(18) . 4_566 ?
O1 Mn1 O2 79.69(18) . . ?
O3 Mn1 O2 91.15(18) . . ?
O6 Mn1 O2 171.26(19) 4_566 . ?
O1 Mn1 O5 101.06(18) . 4_566 ?
O3 Mn1 O5 92.59(19) . 4_566 ?
O6 Mn1 O5 78.42(18) 4_566 4_566 ?
O2 Mn1 O5 95.74(18) . 4_566 ?
O1 Mn1 O4 88.53(18) . . ?
O3 Mn1 O4 79.44(18) . . ?
O6 Mn1 O4 91.50(18) 4_566 . ?
O2 Mn1 O4 95.22(18) . . ?
O5 Mn1 O4 166.56(18) 4_566 . ?
O13 Fe11 O11 169.6(2) . . ?
O13 Fe11 O14 79.45(19) . . ?
O11 Fe11 O14 92.93(19) . . ?
O13 Fe11 O15 91.4(2) . 4_576 ?
O11 Fe11 O15 97.23(19) . 4_576 ?
O14 Fe11 O15 166.67(19) . 4_576 ?
O13 Fe11 O16 95.50(18) . 4_576 ?
O11 Fe11 O16 91.74(18) . 4_576 ?
O14 Fe11 O16 91.79(19) . 4_576 ?
O15 Fe11 O16 79.34(19) 4_576 4_576 ?
O13 Fe11 O12 94.89(19) . . ?
O11 Fe11 O12 79.67(19) . . ?
O14 Fe11 O12 101.84(19) . . ?
O15 Fe11 O12 88.50(19) 4_576 . ?
O16 Fe11 O12 164.17(19) 4_576 . ?
O13 Mn11 O11 169.6(2) . . ?
O13 Mn11 O14 79.45(19) . . ?
O11 Mn11 O14 92.93(19) . . ?
O13 Mn11 O15 91.4(2) . 4_576 ?
O11 Mn11 O15 97.23(19) . 4_576 ?
O14 Mn11 O15 166.67(19) . 4_576 ?
O13 Mn11 O16 95.50(18) . 4_576 ?
O11 Mn11 O16 91.74(18) . 4_576 ?
O14 Mn11 O16 91.79(19) . 4_576 ?
O15 Mn11 O16 79.34(19) 4_576 4_576 ?
O13 Mn11 O12 94.89(19) . . ?
O11 Mn11 O12 79.67(19) . . ?
O14 Mn11 O12 101.84(19) . . ?
O15 Mn11 O12 88.50(19) 4_576 . ?
O16 Mn11 O12 164.17(19) 4_576 . ?
C1 O1 Fe1 113.9(4) . . ?
C1 O1 Mn1 113.9(4) . . ?
C2 O2 Fe1 113.4(4) . . ?
C2 O2 Mn1 113.4(4) . . ?
C3 O3 Fe1 114.0(4) . . ?
C3 O3 Mn1 114.0(4) . . ?
C4 O4 Fe1 112.4(4) . . ?
C4 O4 Mn1 112.4(4) . . ?
C3 O5 Mn1 114.5(5) . 4_565 ?
C3 O5 Fe1 114.5(5) . 4_565 ?
C4 O6 Mn1 114.2(4) . 4_565 ?
C4 O6 Fe1 114.2(4) . 4_565 ?
C1 O11 Fe11 114.8(4) . . ?
C1 O11 Mn11 114.8(4) . . ?
C2 O12 Fe11 112.6(4) . . ?
C2 O12 Mn11 112.6(4) . . ?
C13 O13 Fe11 113.7(5) . . ?
C13 O13 Mn11 113.7(5) . . ?
C14 O14 Fe11 113.5(5) . . ?
C14 O14 Mn11 113.5(5) . . ?
C13 O15 Mn11 113.6(5) . 4_575 ?
C13 O15 Fe11 113.6(5) . 4_575 ?
C14 O16 Mn11 113.2(4) . 4_575 ?
C14 O16 Fe11 113.2(4) . 4_575 ?
O1 C1 O11 128.3(7) . . ?
O1 C1 C2 116.6(6) . . ?
O11 C1 C2 115.0(6) . . ?
O2 C2 O12 126.3(7) . . ?
O2 C2 C1 116.1(6) . . ?
O12 C2 C1 117.6(6) . . ?
O5 C3 O3 127.2(7) . . ?
O5 C3 C4 116.2(7) . . ?
O3 C3 C4 116.6(6) . . ?
O4 C4 O6 126.4(7) . . ?
O4 C4 C3 117.5(6) . . ?
O6 C4 C3 116.1(6) . . ?
O13 C13 O15 126.4(7) . . ?
O13 C13 C14 117.0(7) . . ?
O15 C13 C14 116.7(7) . . ?
O14 C14 O16 126.7(7) . . ?
O14 C14 C13 116.0(7) . . ?
O16 C14 C13 117.2(6) . . ?
C1D C0D C11D 125.5(7) . . ?
C1D C0D H0D 117.3 . . ?
C11D C0D H0D 117.3 . . ?
C0D C1D C2D 121.3(7) . . ?
C0D C1D H1D 119.3 . . ?
C2D C1D H1D 119.3 . . ?
O1D C2D N1D 110.3(6) . . ?
O1D C2D C1D 121.1(6) . . ?
N1D C2D C1D 128.6(7) . . ?
C4D C3D C8D 123.4(7) . . ?
C4D C3D O1D 128.2(6) . . ?
C8D C3D O1D 108.4(6) . . ?
C3D C4D C5D 116.8(6) . . ?
C3D C4D H4D 121.6 . . ?
C5D C4D H4D 121.6 . . ?
C4D C5D C6D 119.7(7) . . ?
C4D C5D H5D 120.2 . . ?
C6D C5D H5D 120.2 . . ?
C7D C6D C5D 122.9(7) . . ?
C7D C6D H6D 118.6 . . ?
C5D C6D H6D 118.6 . . ?
C6D C7D C8D 115.2(6) . . ?
C6D C7D H7D 122.4 . . ?
C8D C7D H7D 122.4 . . ?
C3D C8D C7D 121.9(7) . . ?
C3D C8D N1D 106.5(6) . . ?
C7D C8D N1D 131.5(6) . . ?
N1D C9D C10D 112.0(6) . . ?
N1D C9D H9D1 109.2 . . ?
C10D C9D H9D1 109.2 . . ?
N1D C9D H9D2 109.2 . . ?
C10D C9D H9D2 109.2 . . ?
H9D1 C9D H9D2 107.9 . . ?
C9D C10D H10A 109.5 . . ?
C9D C10D H10B 109.5 . . ?
H10A C10D H10B 109.5 . . ?
C9D C10D H10C 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C0D C11D C12D 122.4(7) . . ?
C0D C11D H11D 118.8 . . ?
C12D C11D H11D 118.8 . . ?
N11D C12D O11D 110.6(6) . . ?
N11D C12D C11D 128.0(7) . . ?
O11D C12D C11D 121.3(6) . . ?
C14D C13D C18D 124.8(6) . . ?
C14D C13D O11D 126.7(6) . . ?
C18D C13D O11D 108.5(6) . . ?
C13D C14D C15D 114.2(7) . . ?
C13D C14D H14D 122.9 . . ?
C15D C14D H14D 122.9 . . ?
C16D C15D C14D 121.6(7) . . ?
C16D C15D H15D 119.2 . . ?
C14D C15D H15D 119.2 . . ?
C15D C16D C17D 123.1(7) . . ?
C15D C16D H16D 118.5 . . ?
C17D C16D H16D 118.5 . . ?
C18D C17D C16D 115.3(7) . . ?
C18D C17D H17D 122.4 . . ?
C16D C17D H17D 122.4 . . ?
C17D C18D C13D 121.0(6) . . ?
C17D C18D N11D 132.7(7) . . ?
C13D C18D N11D 106.3(6) . . ?
N11D C19D C20D 113.7(6) . . ?
N11D C19D H19A 108.8 . . ?
C20D C19D H19A 108.8 . . ?
N11D C19D H19B 108.8 . . ?
C20D C19D H19B 108.8 . . ?
H19A C19D H19B 107.7 . . ?
C19D C20D H20A 109.5 . . ?
C19D C20D H20B 109.5 . . ?
H20A C20D H20B 109.5 . . ?
C19D C20D H20C 109.5 . . ?
H20A C20D H20C 109.5 . . ?
H20B C20D H20C 109.5 . . ?
C2D O1D C3D 107.1(5) . . ?
C12D O11D C13D 106.6(5) . . ?
C2D N1D C8D 107.7(6) . . ?
C2D N1D C9D 127.9(6) . . ?
C8D N1D C9D 124.4(6) . . ?
C12D N11D C18D 108.0(6) . . ?
C12D N11D C19D 126.3(6) . . ?
C18D N11D C19D 125.0(6) . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.097


# start Validation Reply Form
_vrf_RINTA01_shelx_Sam_SBDy20    
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Quality of the data was poor due to the crystal quality.
;
_vrf_PLAT020_shelx_Sam_SBDy20    
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.213 Report
RESPONSE: The Crystal quality was not good. After several attempt of data collection, the reported one is found to be the best one..
;
# end Validation Reply Form

_exptl_crystal_preparation       'Magnetic properties,Luminescent'
