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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1948593'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Mizuta'
;Department of CHemistry, Graduate School of Science, Hiroshima University
Japan
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Fe2 N2 O6 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         612.11

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.352(3)
_cell_length_b                   12.479(3)
_cell_length_c                   17.703(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.151(2)
_cell_angle_gamma                90
_cell_volume                     2607.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1408
_cell_measurement_theta_min      2.3809
_cell_measurement_theta_max      27.9233
_cell_measurement_temperature    100.0(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.0(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15432
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             6180
_reflns_number_gt                5526
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0669
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         6180
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.0267P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.86580(2) 0.77024(2) 1.02822(2) 0.01155(6) Uani d . . . 1 . .
Fe Fe2 0.75455(2) 0.63699(2) 0.91974(2) 0.01231(6) Uani d . . . 1 . .
P P1 0.75520(3) 0.81484(3) 0.91060(2) 0.01020(8) Uani d . . . 1 . .
P P2 0.70555(3) 0.68828(3) 1.02497(2) 0.01162(8) Uani d . . . 1 . .
O O7 0.53041(10) 0.60888(11) 0.80580(7) 0.0298(3) Uani d . . . 1 . .
O O8 0.82578(13) 0.42230(10) 0.98443(8) 0.0392(3) Uani d . . . 1 . .
O O9 0.92334(10) 0.62061(10) 0.83257(7) 0.0262(3) Uani d . . . 1 . .
O O10 0.85798(9) 0.95226(10) 1.13026(7) 0.0243(3) Uani d . . . 1 . .
O O11 0.99369(10) 0.60936(11) 1.14127(8) 0.0314(3) Uani d . . . 1 . .
O O12 1.06910(9) 0.80849(10) 0.97694(7) 0.0250(3) Uani d . . . 1 . .
N N1 0.81176(10) 0.87530(10) 0.84676(7) 0.0129(2) Uani d . . . 1 . .
N N2 0.70775(11) 0.60647(10) 1.10035(7) 0.0155(3) Uani d . . . 1 . .
C C1 0.57306(12) 0.76343(11) 1.00285(8) 0.0125(3) Uani d . . . 1 . .
C C2 0.49407(13) 0.73494(12) 1.04063(9) 0.0165(3) Uani d . . . 1 . .
H H2 0.5114 0.6786 1.0783 0.02 Uiso calc U . R 1 . .
C C3 0.38855(13) 0.78719(13) 1.02479(9) 0.0195(3) Uani d . . . 1 . .
H H3 0.3356 0.7652 1.0512 0.023 Uiso calc U . R 1 . .
C C4 0.36230(12) 0.86921(13) 0.97159(9) 0.0181(3) Uani d . . . 1 . .
H H4 0.2917 0.9051 0.9619 0.022 Uiso calc U . R 1 . .
C C5 0.41065(12) 0.98556(12) 0.87469(9) 0.0163(3) Uani d . . . 1 . .
H H5 0.3409 1.0224 0.8666 0.02 Uiso calc U . R 1 . .
C C6 0.48187(12) 1.01441(12) 0.83221(9) 0.0166(3) Uani d . . . 1 . .
H H6 0.4617 1.0709 0.7947 0.02 Uiso calc U . R 1 . .
C C7 0.58546(12) 0.96017(12) 0.84418(8) 0.0140(3) Uani d . . . 1 . .
H H7 0.6334 0.9794 0.8132 0.017 Uiso calc U . R 1 . .
C C8 0.61932(11) 0.87967(11) 0.89987(8) 0.0115(3) Uani d . . . 1 . .
C C9 0.54597(12) 0.84740(11) 0.94488(8) 0.0115(3) Uani d . . . 1 . .
C C10 0.43948(12) 0.90128(12) 0.93069(8) 0.0139(3) Uani d . . . 1 . .
C C11 0.88438(13) 0.97060(12) 0.86972(9) 0.0185(3) Uani d . . . 1 . .
H H11A 0.9526 0.9602 0.8521 0.022 Uiso calc U . R 1 . .
H H11B 0.9099 0.975 0.9282 0.022 Uiso calc U . R 1 . .
C C12 0.83082(13) 1.07752(12) 0.83744(9) 0.0202(3) Uani d . . . 1 . .
H H12A 0.7951 1.0715 0.7803 0.03 Uiso calc U . R 1 . .
H H12B 0.8895 1.1331 0.848 0.03 Uiso calc U . R 1 . .
H H12C 0.7734 1.0968 0.8633 0.03 Uiso calc U . R 1 . .
C C13 0.77000(14) 0.85124(13) 0.76176(9) 0.0205(3) Uani d . . . 1 . .
H H13A 0.7192 0.9099 0.7348 0.025 Uiso calc U . R 1 . .
H H13B 0.7248 0.7845 0.7542 0.025 Uiso calc U . R 1 . .
C C14 0.86424(19) 0.83806(16) 0.72340(12) 0.0367(5) Uani d . . . 1 . .
H H14A 0.905 0.906 0.7262 0.055 Uiso calc U . R 1 . .
H H14B 0.8316 0.8172 0.668 0.055 Uiso calc U . R 1 . .
H H14C 0.9169 0.7824 0.7514 0.055 Uiso calc U . R 1 . .
C C15 0.75452(14) 0.64391(13) 1.18273(9) 0.0200(3) Uani d . . . 1 . .
H H15A 0.7919 0.7139 1.182 0.024 Uiso calc U . R 1 . .
H H15B 0.8137 0.5927 1.2113 0.024 Uiso calc U . R 1 . .
C C16 0.66940(16) 0.65649(15) 1.22909(10) 0.0268(4) Uani d . . . 1 . .
H H16A 0.6157 0.7136 1.2054 0.04 Uiso calc U . R 1 . .
H H16B 0.7094 0.6749 1.2841 0.04 Uiso calc U . R 1 . .
H H16C 0.6283 0.589 1.2277 0.04 Uiso calc U . R 1 . .
C C17 0.64776(14) 0.50301(12) 1.08855(9) 0.0200(3) Uani d . . . 1 . .
H H17A 0.628 0.4834 1.0319 0.024 Uiso calc U . R 1 . .
H H17B 0.5762 0.5111 1.1024 0.024 Uiso calc U . R 1 . .
C C18 0.71694(17) 0.41259(14) 1.13775(10) 0.0288(4) Uani d . . . 1 . .
H H18A 0.7905 0.4078 1.1275 0.043 Uiso calc U . R 1 . .
H H18B 0.6761 0.3447 1.1234 0.043 Uiso calc U . R 1 . .
H H18C 0.7286 0.4271 1.194 0.043 Uiso calc U . R 1 . .
C C19 0.61900(14) 0.61658(12) 0.85002(9) 0.0191(3) Uani d . . . 1 . .
C C20 0.79642(14) 0.50567(13) 0.96066(10) 0.0229(3) Uani d . . . 1 . .
C C21 0.85599(13) 0.62830(12) 0.86491(9) 0.0173(3) Uani d . . . 1 . .
C C22 0.86242(12) 0.88194(12) 1.08978(9) 0.0156(3) Uani d . . . 1 . .
C C23 0.94289(13) 0.67183(13) 1.09825(9) 0.0194(3) Uani d . . . 1 . .
C C24 0.98975(13) 0.79492(12) 0.99618(9) 0.0167(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C22 . 1.7775(16) ?
Fe1 C23 . 1.8043(16) ?
Fe1 C24 . 1.8090(16) ?
Fe1 P1 . 2.1986(5) ?
Fe1 P2 . 2.2135(6) ?
Fe1 Fe2 . 2.6048(4) ?
Fe2 C19 . 1.7812(16) ?
Fe2 C21 . 1.8003(16) ?
Fe2 C20 . 1.8046(17) ?
Fe2 P2 . 2.2161(5) ?
Fe2 P1 . 2.2255(6) ?
P1 N1 . 1.6735(13) ?
P1 C8 . 1.8218(15) ?
P2 N2 . 1.6741(13) ?
P2 C1 . 1.8257(15) ?
O7 C19 . 1.1463(19) ?
O8 C20 . 1.141(2) ?
O9 C21 . 1.1445(19) ?
O10 C22 . 1.1445(19) ?
O11 C23 . 1.1401(19) ?
O12 C24 . 1.141(2) ?
N1 C13 . 1.4707(19) ?
N1 C11 . 1.4728(19) ?
N2 C17 . 1.4725(19) ?
N2 C15 . 1.4772(19) ?
C1 C2 . 1.382(2) ?
C1 C9 . 1.435(2) ?
C2 C3 . 1.410(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.364(2) ?
C3 H3 . 0.95 ?
C4 C10 . 1.414(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.363(2) ?
C5 C10 . 1.417(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.407(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.4297(19) ?
C9 C10 . 1.432(2) ?
C11 C12 . 1.524(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.520(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.521(2) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.524(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 Fe1 C23 . . 102.45(7) ?
C22 Fe1 C24 . . 103.52(7) ?
C23 Fe1 C24 . . 90.42(7) ?
C22 Fe1 P1 . . 105.17(5) ?
C23 Fe1 P1 . . 151.36(5) ?
C24 Fe1 P1 . . 90.40(5) ?
C22 Fe1 P2 . . 101.29(5) ?
C23 Fe1 P2 . . 89.43(5) ?
C24 Fe1 P2 . . 154.61(5) ?
P1 Fe1 P2 . . 77.950(17) ?
C22 Fe1 Fe2 . . 148.21(5) ?
C23 Fe1 Fe2 . . 97.40(5) ?
C24 Fe1 Fe2 . . 100.88(5) ?
P1 Fe1 Fe2 . . 54.410(15) ?
P2 Fe1 Fe2 . . 54.028(13) ?
C19 Fe2 C21 . . 106.21(7) ?
C19 Fe2 C20 . . 104.35(8) ?
C21 Fe2 C20 . . 89.95(7) ?
C19 Fe2 P2 . . 100.95(5) ?
C21 Fe2 P2 . . 151.24(5) ?
C20 Fe2 P2 . . 92.40(5) ?
C19 Fe2 P1 . . 96.60(5) ?
C21 Fe2 P1 . . 90.16(5) ?
C20 Fe2 P1 . . 158.13(6) ?
P2 Fe2 P1 . . 77.337(16) ?
C19 Fe2 Fe1 . . 141.80(5) ?
C21 Fe2 Fe1 . . 97.83(5) ?
C20 Fe2 Fe1 . . 104.91(6) ?
P2 Fe2 Fe1 . . 53.937(15) ?
P1 Fe2 Fe1 . . 53.454(14) ?
N1 P1 C8 . . 106.53(6) ?
N1 P1 Fe1 . . 119.16(5) ?
C8 P1 Fe1 . . 120.48(5) ?
N1 P1 Fe2 . . 120.65(5) ?
C8 P1 Fe2 . . 115.31(5) ?
Fe1 P1 Fe2 . . 72.135(13) ?
N2 P2 C1 . . 106.68(7) ?
N2 P2 Fe1 . . 117.18(5) ?
C1 P2 Fe1 . . 120.42(5) ?
N2 P2 Fe2 . . 123.35(5) ?
C1 P2 Fe2 . . 114.70(5) ?
Fe1 P2 Fe2 . . 72.035(15) ?
C13 N1 C11 . . 116.65(12) ?
C13 N1 P1 . . 120.58(10) ?
C11 N1 P1 . . 121.28(10) ?
C17 N2 C15 . . 116.83(12) ?
C17 N2 P2 . . 122.17(10) ?
C15 N2 P2 . . 120.26(10) ?
C2 C1 C9 . . 119.00(13) ?
C2 C1 P2 . . 118.69(11) ?
C9 C1 P2 . . 122.24(11) ?
C1 C2 C3 . . 121.86(14) ?
C1 C2 H2 . . 119.1 ?
C3 C2 H2 . . 119.1 ?
C4 C3 C2 . . 120.15(14) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C10 . . 120.47(14) ?
C3 C4 H4 . . 119.8 ?
C10 C4 H4 . . 119.8 ?
C6 C5 C10 . . 120.80(13) ?
C6 C5 H5 . . 119.6 ?
C10 C5 H5 . . 119.6 ?
C5 C6 C7 . . 119.72(14) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 121.82(14) ?
C8 C7 H7 . . 119.1 ?
C6 C7 H7 . . 119.1 ?
C7 C8 C9 . . 119.58(13) ?
C7 C8 P1 . . 118.20(11) ?
C9 C8 P1 . . 122.18(10) ?
C8 C9 C10 . . 118.06(13) ?
C8 C9 C1 . . 123.48(13) ?
C10 C9 C1 . . 118.46(13) ?
C4 C10 C5 . . 120.00(13) ?
C4 C10 C9 . . 120.02(13) ?
C5 C10 C9 . . 119.97(13) ?
N1 C11 C12 . . 116.22(12) ?
N1 C11 H11A . . 108.2 ?
C12 C11 H11A . . 108.2 ?
N1 C11 H11B . . 108.2 ?
C12 C11 H11B . . 108.2 ?
H11A C11 H11B . . 107.4 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N1 C13 C14 . . 113.30(15) ?
N1 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
N1 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N2 C15 C16 . . 115.74(13) ?
N2 C15 H15A . . 108.3 ?
C16 C15 H15A . . 108.3 ?
N2 C15 H15B . . 108.3 ?
C16 C15 H15B . . 108.3 ?
H15A C15 H15B . . 107.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 C18 . . 113.22(13) ?
N2 C17 H17A . . 108.9 ?
C18 C17 H17A . . 108.9 ?
N2 C17 H17B . . 108.9 ?
C18 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O7 C19 Fe2 . . 176.42(15) ?
O8 C20 Fe2 . . 177.05(15) ?
O9 C21 Fe2 . . 177.24(14) ?
O10 C22 Fe1 . . 177.97(14) ?
O11 C23 Fe1 . . 178.07(15) ?
O12 C24 Fe1 . . 178.43(14) ?

