# 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_FeEuP
_database_code_depnum_ccdc_archive 'CCDC 1907944'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt-Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H64 B2 Eu2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H70 B2 Eu2 Fe2 N30 O14 P2'
_chemical_formula_weight         2174.84

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3973(7)
_cell_length_b                   14.5965(11)
_cell_length_c                   17.0615(14)
_cell_angle_alpha                85.914(3)
_cell_angle_beta                 83.284(3)
_cell_angle_gamma                71.364(3)
_cell_volume                     2200.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.08

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.846
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64408
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7812
_reflns_number_gt                7713
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+2.9463P] 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         7812
_refine_ls_number_parameters     596
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.031
_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
Eu1 Eu 0.55272(2) 0.56115(2) 0.26028(2) 0.00626(4) Uani 1 1 d . . . . .
Fe1 Fe 0.43693(3) 0.27325(2) 0.45886(2) 0.00689(6) Uani 1 1 d . . . . .
P1 P 0.41321(6) 0.81598(4) 0.17469(3) 0.00859(10) Uani 1 1 d . . . . .
O1 O 0.46146(16) 0.72492(10) 0.22568(8) 0.0121(3) Uani 1 1 d . . . . .
O2 O 0.66367(17) 0.56198(11) 0.12031(9) 0.0168(3) Uani 1 1 d . . . . .
O3 O 0.77864(17) 0.61629(11) 0.19924(9) 0.0178(3) Uani 1 1 d . . . . .
O4 O 0.8558(2) 0.60859(18) 0.07327(11) 0.0442(6) Uani 1 1 d . . . . .
O5 O 0.79816(16) 0.43433(10) 0.26589(9) 0.0143(3) Uani 1 1 d . . . . .
O6 O 0.63599(16) 0.39111(10) 0.21001(8) 0.0135(3) Uani 1 1 d . . . . .
O7 O 0.84994(17) 0.28394(10) 0.23505(10) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.7674(2) 0.59651(14) 0.12984(11) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.76317(19) 0.36737(12) 0.23664(10) 0.0120(4) Uani 1 1 d . . . . .
N3 N 0.5151(2) 0.44431(12) 0.36943(10) 0.0130(4) Uani 1 1 d . . . . .
N4 N 0.6013(2) 0.63112(12) 0.38111(10) 0.0118(3) Uani 1 1 d . . . . .
N5 N 0.46589(19) 0.20597(12) 0.35812(10) 0.0107(3) Uani 1 1 d . . . . .
N6 N 0.3650(2) 0.16126(12) 0.34326(10) 0.0128(4) Uani 1 1 d . . . . .
N7 N 0.1472(2) 0.27989(12) 0.41265(10) 0.0124(4) Uani 1 1 d . . . . .
N8 N 0.22464(19) 0.33482(12) 0.43835(10) 0.0104(3) Uani 1 1 d . . . . .
N9 N 0.28576(19) 0.12725(12) 0.48268(10) 0.0113(3) Uani 1 1 d . . . . .
N10 N 0.38377(19) 0.16308(12) 0.51354(10) 0.0095(3) Uani 1 1 d . . . . .
N11 N 0.7754(2) 0.17343(13) 0.47676(11) 0.0173(4) Uani 1 1 d . . . . .
N12 N 0.36540(19) 0.54711(12) 0.17420(10) 0.0118(3) Uani 1 1 d . . . . .
N13 N 0.1371(2) 0.58588(14) 0.13543(11) 0.0200(4) Uani 1 1 d . . . . .
H13 H 0.0383 0.6092 0.1361 0.024 Uiso 1 1 calc R U . . .
N14 N 0.27149(19) 0.62223(12) 0.32004(10) 0.0099(3) Uani 1 1 d . . . . .
C1 C 0.3527(2) 0.79719(14) 0.08271(12) 0.0119(4) Uani 1 1 d . . . . .
C2 C 0.4584(2) 0.76195(15) 0.01806(12) 0.0159(4) Uani 1 1 d . . . . .
H2 H 0.5628 0.7509 0.0214 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4088(3) 0.74343(16) -0.05099(13) 0.0206(5) Uani 1 1 d . . . . .
H3 H 0.4799 0.7196 -0.0950 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2574(3) 0.75927(17) -0.05635(14) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.2248 0.7475 -0.1042 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1526(3) 0.79224(18) 0.00788(15) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.0486 0.8021 0.0043 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2001(2) 0.81076(16) 0.07731(13) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.1284 0.8328 0.1215 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5655(2) 0.86716(14) 0.15411(12) 0.0111(4) Uani 1 1 d . . . . .
C8 C 0.6715(2) 0.84880(15) 0.20886(12) 0.0144(4) Uani 1 1 d . . . . .
H8 H 0.6644 0.8082 0.2542 0.017 Uiso 1 1 calc R U . . .
C9 C 0.7871(3) 0.88961(16) 0.19726(14) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.8582 0.8777 0.2350 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7991(2) 0.94800(16) 0.13045(13) 0.0170(4) Uani 1 1 d . . . . .
H10 H 0.8793 0.9751 0.1222 0.020 Uiso 1 1 calc R U . . .
C11 C 0.6949(3) 0.96660(18) 0.07626(14) 0.0219(5) Uani 1 1 d . . . . .
H11 H 0.7031 1.0069 0.0308 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5778(3) 0.92669(17) 0.08776(14) 0.0207(5) Uani 1 1 d . . . . .
H12 H 0.5059 0.9400 0.0503 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2555(2) 0.90351(14) 0.22593(12) 0.0107(4) Uani 1 1 d . . . . .
C14 C 0.2133(2) 0.88353(16) 0.30474(13) 0.0155(4) Uani 1 1 d . . . . .
H14 H 0.2699 0.8259 0.3307 0.019 Uiso 1 1 calc R U . . .
C15 C 0.0884(3) 0.94785(17) 0.34550(14) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.0599 0.9341 0.3992 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0059(2) 1.03187(17) 0.30764(14) 0.0198(5) Uani 1 1 d . . . . .
H16 H -0.0806 1.0750 0.3351 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0493(2) 1.05332(16) 0.22965(14) 0.0189(5) Uani 1 1 d . . . . .
H17 H -0.0065 1.1117 0.2043 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1741(2) 0.98979(15) 0.18853(13) 0.0144(4) Uani 1 1 d . . . . .
H18 H 0.2040 1.0048 0.1353 0.017 Uiso 1 1 calc R U . . .
C19 C 0.4885(2) 0.38066(14) 0.40551(11) 0.0106(4) Uani 1 1 d . . . . .
C20 C 0.5886(2) 0.66456(14) 0.44207(12) 0.0096(4) Uani 1 1 d . . . . .
C21 C 0.4070(3) 0.12025(15) 0.27264(13) 0.0184(5) Uani 1 1 d . . . . .
H21 H 0.3556 0.0847 0.2489 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5371(3) 0.13844(16) 0.24041(13) 0.0196(5) Uani 1 1 d . . . . .
H22 H 0.5923 0.1185 0.1909 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5707(3) 0.19229(14) 0.29575(12) 0.0147(4) Uani 1 1 d . . . . .
H23 H 0.6549 0.2157 0.2902 0.018 Uiso 1 1 calc R U . . .
C24 C 0.1361(2) 0.42728(15) 0.43280(12) 0.0137(4) Uani 1 1 d . . . . .
H24 H 0.1616 0.4814 0.4470 0.016 Uiso 1 1 calc R U . . .
C25 C 0.0026(3) 0.43237(16) 0.40337(13) 0.0186(5) Uani 1 1 d . . . . .
H25 H -0.0792 0.4888 0.3936 0.022 Uiso 1 1 calc R U . . .
C26 C 0.0142(2) 0.33763(16) 0.39121(13) 0.0176(4) Uani 1 1 d . . . . .
H26 H -0.0599 0.3168 0.3710 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4251(2) 0.10984(14) 0.57912(12) 0.0123(4) Uani 1 1 d . . . . .
H27 H 0.4934 0.1188 0.6125 0.015 Uiso 1 1 calc R U . . .
C28 C 0.3531(2) 0.03935(15) 0.59117(13) 0.0165(4) Uani 1 1 d . . . . .
H28 H 0.3616 -0.0077 0.6333 0.020 Uiso 1 1 calc R U . . .
C29 C 0.2673(2) 0.05254(15) 0.52883(13) 0.0149(4) Uani 1 1 d . . . . .
H29 H 0.2051 0.0150 0.5199 0.018 Uiso 1 1 calc R U . . .
C30 C 0.6488(2) 0.21204(14) 0.47189(11) 0.0112(4) Uani 1 1 d . . . . .
C31 C 0.2191(2) 0.58861(14) 0.19443(12) 0.0121(4) Uani 1 1 d . . . . .
C32 C 0.2379(3) 0.53920(19) 0.07320(15) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.2140 0.5264 0.0234 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3795(3) 0.51550(16) 0.09896(13) 0.0174(4) Uani 1 1 d . . . . .
H33 H 0.4718 0.4826 0.0694 0.021 Uiso 1 1 calc R U . . .
C34 C 0.1634(2) 0.62912(14) 0.27193(12) 0.0112(4) Uani 1 1 d . . . . .
C35 C 0.2254(3) 0.65926(15) 0.39151(13) 0.0177(5) Uani 1 1 d . . . . .
H35 H 0.2999 0.6527 0.4265 0.021 Uiso 1 1 calc R U . . .
C36 C 0.0785(3) 0.70599(17) 0.41783(15) 0.0235(5) Uani 1 1 d . . . . .
H36 H 0.0528 0.7341 0.4682 0.028 Uiso 1 1 calc R U . . .
C37 C -0.0300(3) 0.71103(18) 0.36967(15) 0.0252(5) Uani 1 1 d . . . . .
H37 H -0.1335 0.7416 0.3865 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0117(2) 0.67135(16) 0.29626(13) 0.0165(4) Uani 1 1 d . . . . .
H38 H -0.0629 0.6730 0.2626 0.020 Uiso 1 1 calc R U . . .
B1 B 0.2260(3) 0.17040(17) 0.40362(14) 0.0136(5) Uani 1 1 d . . . . .
H1 H 0.1573 0.1375 0.3861 0.016 Uiso 1 1 calc R U . . .
N15 N 0.1978(4) 0.1974(3) 0.08897(17) 0.0560(8) Uani 1 1 d . U . . .
C39 C 0.1865(3) 0.2586(2) 0.12969(18) 0.0376(7) Uani 1 1 d . U . . .
C40 C 0.1757(4) 0.3344(2) 0.1840(2) 0.0469(8) Uani 1 1 d . U . . .
H40A H 0.1932 0.3055 0.2371 0.070 Uiso 1 1 calc R U . . .
H40B H 0.0749 0.3823 0.1854 0.070 Uiso 1 1 calc R U . . .
H40C H 0.2518 0.3661 0.1659 0.070 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
Eu1 O1 2.3250(14) . ?
Eu1 O5 2.4603(14) . ?
Eu1 N12 2.4850(17) . ?
Eu1 O2 2.4924(15) . ?
Eu1 N3 2.5060(17) . ?
Eu1 N4 2.5139(17) . ?
Eu1 O6 2.5324(14) . ?
Eu1 O3 2.5876(15) . ?
Eu1 N14 2.6100(17) . ?
Eu1 N2 2.9112(17) . ?
Eu1 N1 2.9565(18) . ?
Fe1 C19 1.924(2) . ?
Fe1 C20 1.930(2) 2_666 ?
Fe1 C30 1.936(2) . ?
Fe1 N8 1.9704(17) . ?
Fe1 N10 1.9739(17) . ?
Fe1 N5 1.9881(17) . ?
P1 O1 1.5071(14) . ?
P1 C1 1.798(2) . ?
P1 C13 1.800(2) . ?
P1 C7 1.805(2) . ?
O2 N1 1.262(2) . ?
O3 N1 1.263(2) . ?
O4 N1 1.239(3) . ?
O5 N2 1.275(2) . ?
O6 N2 1.263(2) . ?
O7 N2 1.230(2) . ?
N3 C19 1.156(3) . ?
N4 C20 1.158(3) . ?
N5 C23 1.342(3) . ?
N5 N6 1.365(2) . ?
N6 C21 1.344(3) . ?
N6 B1 1.542(3) . ?
N7 C26 1.340(3) . ?
N7 N8 1.365(2) . ?
N7 B1 1.542(3) . ?
N8 C24 1.343(3) . ?
N9 C29 1.344(3) . ?
N9 N10 1.364(2) . ?
N9 B1 1.537(3) . ?
N10 C27 1.339(3) . ?
N11 C30 1.152(3) . ?
N12 C31 1.327(3) . ?
N12 C33 1.373(3) . ?
N13 C31 1.348(3) . ?
N13 C32 1.394(3) . ?
N13 H13 0.8800 . ?
N14 C35 1.337(3) . ?
N14 C34 1.354(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 Fe1 1.930(2) 2_666 ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C34 1.457(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.386(3) . ?
C35 C36 1.367(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 H1 1.0000 . ?
N15 C39 1.142(4) . ?
C39 C40 1.465(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 Eu1 O5 138.21(5) . . ?
O1 Eu1 N12 83.79(5) . . ?
O5 Eu1 N12 121.06(5) . . ?
O1 Eu1 O2 79.08(5) . . ?
O5 Eu1 O2 78.44(5) . . ?
N12 Eu1 O2 71.74(5) . . ?
O1 Eu1 N3 139.78(5) . . ?
O5 Eu1 N3 73.87(5) . . ?
N12 Eu1 N3 98.79(6) . . ?
O2 Eu1 N3 140.06(5) . . ?
O1 Eu1 N4 80.43(5) . . ?
O5 Eu1 N4 88.71(5) . . ?
N12 Eu1 N4 147.77(6) . . ?
O2 Eu1 N4 131.37(5) . . ?
N3 Eu1 N4 76.50(6) . . ?
O1 Eu1 O6 145.11(5) . . ?
O5 Eu1 O6 51.27(5) . . ?
N12 Eu1 O6 70.99(5) . . ?
O2 Eu1 O6 70.48(5) . . ?
N3 Eu1 O6 69.78(5) . . ?
N4 Eu1 O6 132.94(5) . . ?
O1 Eu1 O3 71.93(5) . . ?
O5 Eu1 O3 66.58(5) . . ?
N12 Eu1 O3 119.68(5) . . ?
O2 Eu1 O3 50.19(5) . . ?
N3 Eu1 O3 134.84(5) . . ?
N4 Eu1 O3 81.57(5) . . ?
O6 Eu1 O3 99.65(5) . . ?
O1 Eu1 N14 73.25(5) . . ?
O5 Eu1 N14 145.79(5) . . ?
N12 Eu1 N14 64.63(5) . . ?
O2 Eu1 N14 130.00(5) . . ?
N3 Eu1 N14 71.93(5) . . ?
N4 Eu1 N14 83.91(5) . . ?
O6 Eu1 N14 114.23(5) . . ?
O3 Eu1 N14 143.98(5) . . ?
O1 Eu1 N2 152.05(5) . . ?
O5 Eu1 N2 25.75(5) . . ?
N12 Eu1 N2 96.37(5) . . ?
O2 Eu1 N2 74.53(5) . . ?
N3 Eu1 N2 67.97(5) . . ?
N4 Eu1 N2 110.59(5) . . ?
O6 Eu1 N2 25.64(5) . . ?
O3 Eu1 N2 84.07(5) . . ?
N14 Eu1 N2 131.94(5) . . ?
O1 Eu1 N1 73.95(5) . . ?
O5 Eu1 N1 70.81(5) . . ?
N12 Eu1 N1 95.63(5) . . ?
O2 Eu1 N1 24.98(5) . . ?
N3 Eu1 N1 144.42(5) . . ?
N4 Eu1 N1 106.61(6) . . ?
O6 Eu1 N1 84.70(5) . . ?
O3 Eu1 N1 25.21(5) . . ?
N14 Eu1 N1 143.18(5) . . ?
N2 Eu1 N1 78.24(5) . . ?
C19 Fe1 C20 89.38(8) . 2_666 ?
C19 Fe1 C30 88.40(8) . . ?
C20 Fe1 C30 89.58(8) 2_666 . ?
C19 Fe1 N8 90.06(8) . . ?
C20 Fe1 N8 93.67(8) 2_666 . ?
C30 Fe1 N8 176.39(8) . . ?
C19 Fe1 N10 179.93(9) . . ?
C20 Fe1 N10 90.64(7) 2_666 . ?
C30 Fe1 N10 91.67(8) . . ?
N8 Fe1 N10 89.87(7) . . ?
C19 Fe1 N5 91.71(8) . . ?
C20 Fe1 N5 178.54(8) 2_666 . ?
C30 Fe1 N5 89.48(8) . . ?
N8 Fe1 N5 87.30(7) . . ?
N10 Fe1 N5 88.28(7) . . ?
O1 P1 C1 113.17(9) . . ?
O1 P1 C13 109.45(9) . . ?
C1 P1 C13 106.66(9) . . ?
O1 P1 C7 110.27(9) . . ?
C1 P1 C7 108.79(10) . . ?
C13 P1 C7 108.34(9) . . ?
P1 O1 Eu1 159.57(9) . . ?
N1 O2 Eu1 98.55(12) . . ?
N1 O3 Eu1 93.96(11) . . ?
N2 O5 Eu1 97.29(11) . . ?
N2 O6 Eu1 94.19(11) . . ?
O4 N1 O2 120.9(2) . . ?
O4 N1 O3 121.77(19) . . ?
O2 N1 O3 117.30(17) . . ?
O4 N1 Eu1 177.24(17) . . ?
O2 N1 Eu1 56.47(10) . . ?
O3 N1 Eu1 60.82(10) . . ?
O7 N2 O6 122.28(17) . . ?
O7 N2 O5 120.99(17) . . ?
O6 N2 O5 116.74(16) . . ?
O7 N2 Eu1 173.31(14) . . ?
O6 N2 Eu1 60.18(9) . . ?
O5 N2 Eu1 56.96(9) . . ?
C19 N3 Eu1 163.90(16) . . ?
C20 N4 Eu1 163.77(16) . . ?
C23 N5 N6 107.02(17) . . ?
C23 N5 Fe1 133.41(15) . . ?
N6 N5 Fe1 119.57(13) . . ?
C21 N6 N5 109.41(18) . . ?
C21 N6 B1 132.24(19) . . ?
N5 N6 B1 118.24(16) . . ?
C26 N7 N8 109.44(17) . . ?
C26 N7 B1 130.99(18) . . ?
N8 N7 B1 119.14(16) . . ?
C24 N8 N7 106.53(17) . . ?
C24 N8 Fe1 133.51(15) . . ?
N7 N8 Fe1 119.18(13) . . ?
C29 N9 N10 109.22(17) . . ?
C29 N9 B1 131.75(18) . . ?
N10 N9 B1 118.89(16) . . ?
C27 N10 N9 107.00(16) . . ?
C27 N10 Fe1 133.57(14) . . ?
N9 N10 Fe1 119.42(13) . . ?
C31 N12 C33 106.95(18) . . ?
C31 N12 Eu1 119.70(13) . . ?
C33 N12 Eu1 132.54(14) . . ?
C31 N13 C32 107.27(19) . . ?
C31 N13 H13 126.4 . . ?
C32 N13 H13 126.4 . . ?
C35 N14 C34 117.00(18) . . ?
C35 N14 Eu1 124.54(14) . . ?
C34 N14 Eu1 117.84(13) . . ?
C6 C1 C2 119.49(19) . . ?
C6 C1 P1 119.72(16) . . ?
C2 C1 P1 120.61(16) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 119.17(19) . . ?
C12 C7 P1 122.74(16) . . ?
C8 C7 P1 118.05(16) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 119.68(19) . . ?
C14 C13 P1 118.50(16) . . ?
C18 C13 P1 121.81(16) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N3 C19 Fe1 175.64(18) . . ?
N4 C20 Fe1 177.06(18) . 2_666 ?
N6 C21 C22 108.5(2) . . ?
N6 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
C21 C22 C23 105.43(19) . . ?
C21 C22 H22 127.3 . . ?
C23 C22 H22 127.3 . . ?
N5 C23 C22 109.6(2) . . ?
N5 C23 H23 125.2 . . ?
C22 C23 H23 125.2 . . ?
N8 C24 C25 110.29(19) . . ?
N8 C24 H24 124.9 . . ?
C25 C24 H24 124.9 . . ?
C26 C25 C24 105.01(19) . . ?
C26 C25 H25 127.5 . . ?
C24 C25 H25 127.5 . . ?
N7 C26 C25 108.73(19) . . ?
N7 C26 H26 125.6 . . ?
C25 C26 H26 125.6 . . ?
N10 C27 C28 109.90(19) . . ?
N10 C27 H27 125.1 . . ?
C28 C27 H27 125.1 . . ?
C29 C28 C27 105.07(18) . . ?
C29 C28 H28 127.5 . . ?
C27 C28 H28 127.5 . . ?
N9 C29 C28 108.82(19) . . ?
N9 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
N11 C30 Fe1 177.04(18) . . ?
N12 C31 N13 111.05(19) . . ?
N12 C31 C34 121.51(18) . . ?
N13 C31 C34 127.43(19) . . ?
C33 C32 N13 105.8(2) . . ?
C33 C32 H32 127.1 . . ?
N13 C32 H32 127.1 . . ?
N12 C33 C32 109.0(2) . . ?
N12 C33 H33 125.5 . . ?
C32 C33 H33 125.5 . . ?
N14 C34 C38 121.39(19) . . ?
N14 C34 C31 115.02(18) . . ?
C38 C34 C31 123.59(19) . . ?
N14 C35 C36 124.6(2) . . ?
N14 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
C37 C36 C35 118.0(2) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C38 119.4(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C34 119.4(2) . . ?
C37 C38 H38 120.3 . . ?
C34 C38 H38 120.3 . . ?
N9 B1 N6 106.86(17) . . ?
N9 B1 N7 108.17(17) . . ?
N6 B1 N7 105.80(17) . . ?
N9 B1 H1 111.9 . . ?
N6 B1 H1 111.9 . . ?
N7 B1 H1 111.9 . . ?
N15 C39 C40 177.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C1 P1 O1 Eu1 26.4(3) . . . . ?
C13 P1 O1 Eu1 145.2(2) . . . . ?
C7 P1 O1 Eu1 -95.7(3) . . . . ?
Eu1 O2 N1 O4 178.9(2) . . . . ?
Eu1 O2 N1 O3 0.22(19) . . . . ?
Eu1 O3 N1 O4 -178.9(2) . . . . ?
Eu1 O3 N1 O2 -0.21(19) . . . . ?
Eu1 O6 N2 O7 172.73(17) . . . . ?
Eu1 O6 N2 O5 -7.03(17) . . . . ?
Eu1 O5 N2 O7 -172.49(16) . . . . ?
Eu1 O5 N2 O6 7.28(17) . . . . ?
C23 N5 N6 C21 0.1(2) . . . . ?
Fe1 N5 N6 C21 -179.54(13) . . . . ?
C23 N5 N6 B1 -176.56(17) . . . . ?
Fe1 N5 N6 B1 3.8(2) . . . . ?
C26 N7 N8 C24 0.4(2) . . . . ?
B1 N7 N8 C24 173.70(18) . . . . ?
C26 N7 N8 Fe1 -170.82(14) . . . . ?
B1 N7 N8 Fe1 2.4(2) . . . . ?
C29 N9 N10 C27 -0.1(2) . . . . ?
B1 N9 N10 C27 -176.30(17) . . . . ?
C29 N9 N10 Fe1 179.43(13) . . . . ?
B1 N9 N10 Fe1 3.2(2) . . . . ?
O1 P1 C1 C6 92.57(18) . . . . ?
C13 P1 C1 C6 -27.84(19) . . . . ?
C7 P1 C1 C6 -144.50(17) . . . . ?
O1 P1 C1 C2 -82.55(18) . . . . ?
C13 P1 C1 C2 157.04(16) . . . . ?
C7 P1 C1 C2 40.38(19) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
P1 C1 C2 C3 176.71(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
P1 C1 C6 C5 -177.00(18) . . . . ?
O1 P1 C7 C12 155.14(18) . . . . ?
C1 P1 C7 C12 30.5(2) . . . . ?
C13 P1 C7 C12 -85.1(2) . . . . ?
O1 P1 C7 C8 -27.34(19) . . . . ?
C1 P1 C7 C8 -152.00(16) . . . . ?
C13 P1 C7 C8 92.42(17) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
P1 C7 C8 C9 -177.45(16) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
P1 C7 C12 C11 177.91(18) . . . . ?
O1 P1 C13 C14 8.25(19) . . . . ?
C1 P1 C13 C14 131.02(17) . . . . ?
C7 P1 C13 C14 -112.02(17) . . . . ?
O1 P1 C13 C18 -171.05(16) . . . . ?
C1 P1 C13 C18 -48.28(19) . . . . ?
C7 P1 C13 C18 68.68(19) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
P1 C13 C14 C15 -177.64(17) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
P1 C13 C18 C17 177.41(16) . . . . ?
N5 N6 C21 C22 -0.2(2) . . . . ?
B1 N6 C21 C22 175.9(2) . . . . ?
N6 C21 C22 C23 0.2(2) . . . . ?
N6 N5 C23 C22 0.0(2) . . . . ?
Fe1 N5 C23 C22 179.58(15) . . . . ?
C21 C22 C23 N5 -0.1(2) . . . . ?
N7 N8 C24 C25 -0.3(2) . . . . ?
Fe1 N8 C24 C25 169.16(15) . . . . ?
N8 C24 C25 C26 0.0(3) . . . . ?
N8 N7 C26 C25 -0.4(2) . . . . ?
B1 N7 C26 C25 -172.6(2) . . . . ?
C24 C25 C26 N7 0.2(3) . . . . ?
N9 N10 C27 C28 -0.3(2) . . . . ?
Fe1 N10 C27 C28 -179.71(14) . . . . ?
N10 C27 C28 C29 0.5(2) . . . . ?
N10 N9 C29 C28 0.4(2) . . . . ?
B1 N9 C29 C28 176.0(2) . . . . ?
C27 C28 C29 N9 -0.6(2) . . . . ?
C33 N12 C31 N13 -0.3(2) . . . . ?
Eu1 N12 C31 N13 170.67(13) . . . . ?
C33 N12 C31 C34 178.99(19) . . . . ?
Eu1 N12 C31 C34 -10.0(3) . . . . ?
C32 N13 C31 N12 0.1(3) . . . . ?
C32 N13 C31 C34 -179.1(2) . . . . ?
C31 N13 C32 C33 0.1(3) . . . . ?
C31 N12 C33 C32 0.4(2) . . . . ?
Eu1 N12 C33 C32 -168.98(15) . . . . ?
N13 C32 C33 N12 -0.3(3) . . . . ?
C35 N14 C34 C38 -1.0(3) . . . . ?
Eu1 N14 C34 C38 -172.38(15) . . . . ?
C35 N14 C34 C31 179.43(18) . . . . ?
Eu1 N14 C34 C31 8.0(2) . . . . ?
N12 C31 C34 N14 0.9(3) . . . . ?
N13 C31 C34 N14 -179.9(2) . . . . ?
N12 C31 C34 C38 -178.7(2) . . . . ?
N13 C31 C34 C38 0.5(3) . . . . ?
C34 N14 C35 C36 -2.3(3) . . . . ?
Eu1 N14 C35 C36 168.45(17) . . . . ?
N14 C35 C36 C37 3.6(4) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C36 C37 C38 C34 -1.5(3) . . . . ?
N14 C34 C38 C37 2.9(3) . . . . ?
C31 C34 C38 C37 -177.6(2) . . . . ?
C29 N9 B1 N6 -119.4(2) . . . . ?
N10 N9 B1 N6 55.8(2) . . . . ?
C29 N9 B1 N7 127.1(2) . . . . ?
N10 N9 B1 N7 -57.7(2) . . . . ?
C21 N6 B1 N9 124.6(2) . . . . ?
N5 N6 B1 N9 -59.6(2) . . . . ?
C21 N6 B1 N7 -120.3(2) . . . . ?
N5 N6 B1 N7 55.5(2) . . . . ?
C26 N7 B1 N9 -134.0(2) . . . . ?
N8 N7 B1 N9 54.5(2) . . . . ?
C26 N7 B1 N6 111.8(2) . . . . ?
N8 N7 B1 N6 -59.7(2) . . . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeSmP
_database_code_depnum_ccdc_archive 'CCDC 1907945'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt-Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H62 B2 Fe2 N28 O14 P2 Sm2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H68 B2 Fe2 N30 O14 P2 Sm2'
_chemical_formula_weight         2169.60

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3796(6)
_cell_length_b                   14.6171(9)
_cell_length_c                   17.0712(12)
_cell_angle_alpha                85.834(2)
_cell_angle_beta                 83.227(3)
_cell_angle_gamma                71.398(2)
_cell_volume                     2201.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.08

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.754
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73389
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7801
_reflns_number_gt                7639
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+4.6753P] 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         7801
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_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
Sm1 Sm 0.55356(2) 0.56119(2) 0.25989(2) 0.00691(4) Uani 1 1 d . . . . .
Fe1 Fe 0.43726(4) 0.27300(2) 0.45886(2) 0.00746(7) Uani 1 1 d . . . . .
P1 P 0.41325(7) 0.81646(4) 0.17488(4) 0.00908(12) Uani 1 1 d . . . . .
O1 O 0.46183(19) 0.72559(12) 0.22562(10) 0.0130(4) Uani 1 1 d . . . . .
O2 O 0.6629(2) 0.56224(14) 0.11883(11) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.7809(2) 0.61602(13) 0.19641(11) 0.0186(4) Uani 1 1 d . . . . .
O4 O 0.8559(3) 0.6069(2) 0.07019(14) 0.0453(7) Uani 1 1 d . . . . .
O5 O 0.63644(19) 0.39074(12) 0.20960(10) 0.0139(4) Uani 1 1 d . . . . .
O6 O 0.8002(2) 0.43380(12) 0.26452(11) 0.0151(4) Uani 1 1 d . . . . .
O7 O 0.8508(2) 0.28383(13) 0.23401(12) 0.0198(4) Uani 1 1 d . . . . .
N1 N 0.7683(2) 0.59606(17) 0.12720(14) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.7641(2) 0.36706(15) 0.23567(12) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.5169(2) 0.44372(15) 0.36992(12) 0.0133(4) Uani 1 1 d . . . . .
N4 N 0.4670(2) 0.20597(14) 0.35817(12) 0.0109(4) Uani 1 1 d . . . . .
N5 N 0.3660(2) 0.16143(15) 0.34314(12) 0.0131(4) Uani 1 1 d . . . . .
N6 N 0.2857(2) 0.12716(15) 0.48223(13) 0.0121(4) Uani 1 1 d . . . . .
N7 N 0.3834(2) 0.16294(14) 0.51332(12) 0.0100(4) Uani 1 1 d . . . . .
N8 N 0.2252(2) 0.33456(15) 0.43813(12) 0.0112(4) Uani 1 1 d . . . . .
N9 N 0.7760(3) 0.17333(16) 0.47708(14) 0.0175(5) Uani 1 1 d . . . . .
N10 N 0.6031(2) 0.63131(15) 0.38136(12) 0.0124(4) Uani 1 1 d . . . . .
N11 N 0.3637(2) 0.54729(15) 0.17402(12) 0.0122(4) Uani 1 1 d . . . . .
N12 N 0.1336(3) 0.58633(18) 0.13618(14) 0.0214(5) Uani 1 1 d . . . . .
N13 N 0.2709(2) 0.62204(14) 0.32019(12) 0.0101(4) Uani 1 1 d . . . . .
N N 0.1481(2) 0.27948(15) 0.41206(12) 0.0127(4) Uani 1 1 d . . . . .
C1 C 0.3526(3) 0.79791(17) 0.08316(15) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.4586(3) 0.76287(19) 0.01831(15) 0.0166(5) Uani 1 1 d . . . . .
H2 H 0.5631 0.7524 0.0214 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4091(3) 0.74364(19) -0.05035(16) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.4804 0.7194 -0.0942 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2576(4) 0.7593(2) -0.05567(17) 0.0237(6) Uani 1 1 d . . . . .
H4 H 0.2250 0.7475 -0.1035 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1525(3) 0.7923(2) 0.00856(18) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.0483 0.8020 0.0051 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2001(3) 0.8109(2) 0.07783(16) 0.0183(6) Uani 1 1 d . . . . .
H6 H 0.1283 0.8326 0.1220 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5660(3) 0.86753(17) 0.15421(15) 0.0111(5) Uani 1 1 d . . . . .
C8 C 0.6724(3) 0.84880(18) 0.20871(15) 0.0152(5) Uani 1 1 d . . . . .
H8 H 0.6655 0.8080 0.2540 0.018 Uiso 1 1 calc R U . . .
C9 C 0.7884(3) 0.88973(19) 0.19690(17) 0.0188(6) Uani 1 1 d . . . . .
H9 H 0.8601 0.8776 0.2344 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7994(3) 0.94817(19) 0.13053(16) 0.0173(5) Uani 1 1 d . . . . .
H10 H 0.8797 0.9753 0.1222 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6948(3) 0.9673(2) 0.07647(17) 0.0222(6) Uani 1 1 d . . . . .
H11 H 0.7029 1.0078 0.0311 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5772(3) 0.9276(2) 0.08817(17) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.5045 0.9414 0.0511 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2556(3) 0.90357(17) 0.22636(15) 0.0113(5) Uani 1 1 d . . . . .
C14 C 0.2135(3) 0.88328(19) 0.30496(16) 0.0156(5) Uani 1 1 d . . . . .
H14 H 0.2703 0.8256 0.3308 0.019 Uiso 1 1 calc R U . . .
C15 C 0.0885(3) 0.9472(2) 0.34587(17) 0.0208(6) Uani 1 1 d . . . . .
H15 H 0.0597 0.9332 0.3995 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0061(3) 1.0314(2) 0.30811(17) 0.0197(6) Uani 1 1 d . . . . .
H16 H -0.0803 1.0745 0.3357 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0493(3) 1.05280(19) 0.23028(17) 0.0190(6) Uani 1 1 d . . . . .
H17 H -0.0067 1.1111 0.2050 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1739(3) 0.98977(18) 0.18900(16) 0.0149(5) Uani 1 1 d . . . . .
H18 H 0.2036 1.0049 0.1358 0.018 Uiso 1 1 calc R U . . .
C19 C 0.4894(3) 0.38016(18) 0.40575(14) 0.0114(5) Uani 1 1 d . . . . .
C20 C 0.4086(3) 0.12047(19) 0.27253(16) 0.0191(6) Uani 1 1 d . . . . .
H20 H 0.3573 0.0849 0.2487 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5391(3) 0.13879(19) 0.24057(16) 0.0205(6) Uani 1 1 d . . . . .
H21 H 0.5948 0.1190 0.1912 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5721(3) 0.19240(18) 0.29607(15) 0.0150(5) Uani 1 1 d . . . . .
H22 H 0.6564 0.2158 0.2907 0.018 Uiso 1 1 calc R U . . .
C23 C 0.4248(3) 0.10974(18) 0.57886(15) 0.0129(5) Uani 1 1 d . . . . .
H23 H 0.4930 0.1187 0.6123 0.016 Uiso 1 1 calc R U . . .
C24 C 0.3526(3) 0.03908(18) 0.59066(16) 0.0167(5) Uani 1 1 d . . . . .
H24 H 0.3610 -0.0081 0.6327 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2667(3) 0.05261(18) 0.52821(16) 0.0155(5) Uani 1 1 d . . . . .
H25 H 0.2041 0.0153 0.5191 0.019 Uiso 1 1 calc R U . . .
C26 C 0.1363(3) 0.42676(18) 0.43291(15) 0.0143(5) Uani 1 1 d . . . . .
H26 H 0.1615 0.4808 0.4475 0.017 Uiso 1 1 calc R U . . .
C27 C 0.0031(3) 0.43186(19) 0.40327(16) 0.0187(6) Uani 1 1 d . . . . .
H27 H -0.0789 0.4882 0.3937 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0148(3) 0.3376(2) 0.39064(16) 0.0183(6) Uani 1 1 d . . . . .
H28 H -0.0593 0.3170 0.3701 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6488(3) 0.21206(17) 0.47226(14) 0.0118(5) Uani 1 1 d . . . . .
C30 C 0.5892(3) 0.66479(17) 0.44207(14) 0.0101(5) Uani 1 1 d . . . . .
C31 C 0.2180(3) 0.58846(17) 0.19480(15) 0.0120(5) Uani 1 1 d . . . . .
C32 C 0.2348(4) 0.5401(2) 0.07378(18) 0.0281(7) Uani 1 1 d . . . . .
H32 H 0.2105 0.5275 0.0240 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3771(3) 0.5165(2) 0.09883(15) 0.0180(6) Uani 1 1 d . . . . .
H33 H 0.4692 0.4842 0.0688 0.022 Uiso 1 1 calc R U . . .
C34 C 0.1622(3) 0.62878(17) 0.27250(15) 0.0117(5) Uani 1 1 d . . . . .
C35 C 0.2253(3) 0.65878(19) 0.39164(16) 0.0178(6) Uani 1 1 d . . . . .
H35 H 0.3002 0.6520 0.4264 0.021 Uiso 1 1 calc R U . . .
C36 C 0.0779(3) 0.7056(2) 0.41823(18) 0.0229(6) Uani 1 1 d . . . . .
H36 H 0.0523 0.7338 0.4685 0.028 Uiso 1 1 calc R U . . .
C37 C -0.0311(3) 0.7104(2) 0.37027(18) 0.0253(6) Uani 1 1 d . . . . .
H37 H -0.1347 0.7408 0.3872 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0108(3) 0.67078(19) 0.29700(16) 0.0166(5) Uani 1 1 d . . . . .
H38 H -0.0640 0.6723 0.2635 0.020 Uiso 1 1 calc R U . . .
B1 B 0.2269(3) 0.1705(2) 0.40308(18) 0.0146(6) Uani 1 1 d . . . . .
H1 H 0.1580 0.1379 0.3854 0.018 Uiso 1 1 calc R U . . .
N14 N 0.1989(4) 0.1958(3) 0.0887(2) 0.0560(9) Uani 1 1 d . . . . .
C39 C 0.1876(4) 0.2571(3) 0.1289(2) 0.0390(9) Uani 1 1 d . . . . .
C40 C 0.1772(4) 0.3334(3) 0.1827(3) 0.0477(10) Uani 1 1 d . . . . .
H40A H 0.0749 0.3555 0.2099 0.072 Uiso 1 1 calc R U . . .
H40B H 0.1994 0.3877 0.1524 0.072 Uiso 1 1 calc R U . . .
H40C H 0.2505 0.3079 0.2216 0.072 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
Sm1 O1 2.3351(17) . ?
Sm1 O6 2.4696(17) . ?
Sm1 N11 2.500(2) . ?
Sm1 O2 2.5047(18) . ?
Sm1 N3 2.520(2) . ?
Sm1 N10 2.531(2) . ?
Sm1 O5 2.5430(17) . ?
Sm1 O3 2.6040(18) . ?
Sm1 N13 2.620(2) . ?
Sm1 N2 2.920(2) . ?
Sm1 N1 2.976(2) . ?
Fe1 C19 1.922(3) . ?
Fe1 C30 1.931(2) 2_666 ?
Fe1 C29 1.932(3) . ?
Fe1 N8 1.967(2) . ?
Fe1 N7 1.974(2) . ?
Fe1 N4 1.987(2) . ?
P1 O1 1.5040(17) . ?
P1 C1 1.794(3) . ?
P1 C13 1.799(3) . ?
P1 C7 1.805(2) . ?
O2 N1 1.264(3) . ?
O3 N1 1.265(3) . ?
O4 N1 1.233(3) . ?
O5 N2 1.261(3) . ?
O6 N2 1.276(3) . ?
O7 N2 1.229(3) . ?
N3 C19 1.156(3) . ?
N4 C22 1.339(3) . ?
N4 N5 1.365(3) . ?
N5 C20 1.345(3) . ?
N5 B1 1.537(4) . ?
N6 C25 1.343(3) . ?
N6 N7 1.362(3) . ?
N6 B1 1.536(4) . ?
N7 C23 1.338(3) . ?
N8 C26 1.343(3) . ?
N8 N 1.367(3) . ?
N9 C29 1.155(3) . ?
N10 C30 1.154(3) . ?
N11 C31 1.323(3) . ?
N11 C33 1.370(3) . ?
N12 C31 1.355(3) . ?
N12 C32 1.396(4) . ?
N13 C35 1.336(3) . ?
N13 C34 1.353(3) . ?
N C28 1.343(3) . ?
N B1 1.537(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 Fe1 1.931(2) 2_666 ?
C31 C34 1.461(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.382(4) . ?
C35 C36 1.371(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 H1 1.0000 . ?
N14 C39 1.139(5) . ?
C39 C40 1.468(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 Sm1 O6 138.24(6) . . ?
O1 Sm1 N11 83.94(6) . . ?
O6 Sm1 N11 120.87(6) . . ?
O1 Sm1 O2 79.18(6) . . ?
O6 Sm1 O2 78.49(6) . . ?
N11 Sm1 O2 71.49(6) . . ?
O1 Sm1 N3 139.69(6) . . ?
O6 Sm1 N3 73.83(6) . . ?
N11 Sm1 N3 98.90(7) . . ?
O2 Sm1 N3 140.05(6) . . ?
O1 Sm1 N10 80.25(6) . . ?
O6 Sm1 N10 89.03(6) . . ?
N11 Sm1 N10 147.61(7) . . ?
O2 Sm1 N10 131.75(6) . . ?
N3 Sm1 N10 76.32(7) . . ?
O1 Sm1 O5 145.35(6) . . ?
O6 Sm1 O5 51.09(6) . . ?
N11 Sm1 O5 71.00(6) . . ?
O2 Sm1 O5 70.51(6) . . ?
N3 Sm1 O5 69.73(6) . . ?
N10 Sm1 O5 132.93(6) . . ?
O1 Sm1 O3 72.00(6) . . ?
O6 Sm1 O3 66.59(6) . . ?
N11 Sm1 O3 119.18(6) . . ?
O2 Sm1 O3 49.87(6) . . ?
N3 Sm1 O3 134.99(6) . . ?
N10 Sm1 O3 82.30(6) . . ?
O5 Sm1 O3 99.33(6) . . ?
O1 Sm1 N13 73.28(6) . . ?
O6 Sm1 N13 145.85(6) . . ?
N11 Sm1 N13 64.41(7) . . ?
O2 Sm1 N13 129.61(6) . . ?
N3 Sm1 N13 72.03(7) . . ?
N10 Sm1 N13 83.96(7) . . ?
O5 Sm1 N13 114.02(6) . . ?
O3 Sm1 N13 144.30(6) . . ?
O1 Sm1 N2 152.17(6) . . ?
O6 Sm1 N2 25.69(6) . . ?
N11 Sm1 N2 96.26(6) . . ?
O2 Sm1 N2 74.58(6) . . ?
N3 Sm1 N2 67.93(6) . . ?
N10 Sm1 N2 110.77(6) . . ?
O5 Sm1 N2 25.52(6) . . ?
O3 Sm1 N2 83.94(6) . . ?
N13 Sm1 N2 131.76(6) . . ?
O1 Sm1 N1 74.18(6) . . ?
O6 Sm1 N1 70.77(6) . . ?
N11 Sm1 N1 95.26(6) . . ?
O2 Sm1 N1 24.79(6) . . ?
N3 Sm1 N1 144.31(7) . . ?
N10 Sm1 N1 107.21(7) . . ?
O5 Sm1 N1 84.44(6) . . ?
O3 Sm1 N1 25.08(6) . . ?
N13 Sm1 N1 143.07(6) . . ?
N2 Sm1 N1 78.10(6) . . ?
C19 Fe1 C30 89.32(10) . 2_666 ?
C19 Fe1 C29 88.35(10) . . ?
C30 Fe1 C29 89.62(10) 2_666 . ?
C19 Fe1 N8 90.06(9) . . ?
C30 Fe1 N8 93.52(9) 2_666 . ?
C29 Fe1 N8 176.46(9) . . ?
C19 Fe1 N7 179.90(10) . . ?
C30 Fe1 N7 90.73(9) 2_666 . ?
C29 Fe1 N7 91.73(9) . . ?
N8 Fe1 N7 89.86(9) . . ?
C19 Fe1 N4 91.70(9) . . ?
C30 Fe1 N4 178.62(9) 2_666 . ?
C29 Fe1 N4 89.49(9) . . ?
N8 Fe1 N4 87.40(8) . . ?
N7 Fe1 N4 88.25(8) . . ?
O1 P1 C1 113.18(11) . . ?
O1 P1 C13 109.45(11) . . ?
C1 P1 C13 106.79(12) . . ?
O1 P1 C7 110.13(11) . . ?
C1 P1 C7 108.78(12) . . ?
C13 P1 C7 108.37(11) . . ?
P1 O1 Sm1 159.45(11) . . ?
N1 O2 Sm1 98.98(14) . . ?
N1 O3 Sm1 94.15(14) . . ?
N2 O5 Sm1 94.19(13) . . ?
N2 O6 Sm1 97.29(13) . . ?
O4 N1 O2 120.8(2) . . ?
O4 N1 O3 122.2(2) . . ?
O2 N1 O3 117.0(2) . . ?
O4 N1 Sm1 176.7(2) . . ?
O2 N1 Sm1 56.23(12) . . ?
O3 N1 Sm1 60.77(12) . . ?
O7 N2 O5 122.3(2) . . ?
O7 N2 O6 120.8(2) . . ?
O5 N2 O6 116.91(19) . . ?
O7 N2 Sm1 173.21(17) . . ?
O5 N2 Sm1 60.29(11) . . ?
O6 N2 Sm1 57.03(11) . . ?
C19 N3 Sm1 163.32(19) . . ?
C22 N4 N5 107.0(2) . . ?
C22 N4 Fe1 133.48(18) . . ?
N5 N4 Fe1 119.50(16) . . ?
C20 N5 N4 109.4(2) . . ?
C20 N5 B1 132.3(2) . . ?
N4 N5 B1 118.2(2) . . ?
C25 N6 N7 109.3(2) . . ?
C25 N6 B1 131.9(2) . . ?
N7 N6 B1 118.7(2) . . ?
C23 N7 N6 107.2(2) . . ?
C23 N7 Fe1 133.34(17) . . ?
N6 N7 Fe1 119.48(16) . . ?
C26 N8 N 106.7(2) . . ?
C26 N8 Fe1 133.65(18) . . ?
N N8 Fe1 118.92(15) . . ?
C30 N10 Sm1 163.20(19) . . ?
C31 N11 C33 107.1(2) . . ?
C31 N11 Sm1 119.57(16) . . ?
C33 N11 Sm1 132.50(17) . . ?
C31 N12 C32 106.4(2) . . ?
C35 N13 C34 117.0(2) . . ?
C35 N13 Sm1 124.39(17) . . ?
C34 N13 Sm1 118.00(16) . . ?
C28 N N8 109.0(2) . . ?
C28 N B1 131.2(2) . . ?
N8 N B1 119.3(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 P1 119.8(2) . . ?
C2 C1 P1 120.6(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 118.02(19) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 119.8(2) . . ?
C14 C13 P1 118.52(19) . . ?
C18 C13 P1 121.7(2) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N3 C19 Fe1 175.9(2) . . ?
N5 C20 C21 108.5(2) . . ?
N5 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
C20 C21 C22 105.4(2) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 H21 127.3 . . ?
N4 C22 C21 109.8(2) . . ?
N4 C22 H22 125.1 . . ?
C21 C22 H22 125.1 . . ?
N7 C23 C24 109.7(2) . . ?
N7 C23 H23 125.1 . . ?
C24 C23 H23 125.1 . . ?
C25 C24 C23 105.0(2) . . ?
C25 C24 H24 127.5 . . ?
C23 C24 H24 127.5 . . ?
N6 C25 C24 108.8(2) . . ?
N6 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
N8 C26 C27 110.3(2) . . ?
N8 C26 H26 124.9 . . ?
C27 C26 H26 124.9 . . ?
C28 C27 C26 105.1(2) . . ?
C28 C27 H27 127.4 . . ?
C26 C27 H27 127.4 . . ?
N C28 C27 108.9(2) . . ?
N C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
N9 C29 Fe1 176.8(2) . . ?
N10 C30 Fe1 177.2(2) . 2_666 ?
N11 C31 N12 111.4(2) . . ?
N11 C31 C34 121.9(2) . . ?
N12 C31 C34 126.7(2) . . ?
C33 C32 N12 106.2(2) . . ?
C33 C32 H32 126.9 . . ?
N12 C32 H32 126.9 . . ?
N11 C33 C32 108.8(2) . . ?
N11 C33 H33 125.6 . . ?
C32 C33 H33 125.6 . . ?
N13 C34 C38 121.5(2) . . ?
N13 C34 C31 114.9(2) . . ?
C38 C34 C31 123.7(2) . . ?
N13 C35 C36 124.5(3) . . ?
N13 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C34 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C34 C38 H38 120.2 . . ?
N6 B1 N5 107.0(2) . . ?
N6 B1 N 108.2(2) . . ?
N5 B1 N 105.9(2) . . ?
N6 B1 H1 111.8 . . ?
N5 B1 H1 111.8 . . ?
N B1 H1 111.8 . . ?
N14 C39 C40 177.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C1 P1 O1 Sm1 25.9(3) . . . . ?
C13 P1 O1 Sm1 144.9(3) . . . . ?
C7 P1 O1 Sm1 -96.1(3) . . . . ?
Sm1 O2 N1 O4 178.4(2) . . . . ?
Sm1 O2 N1 O3 -0.2(2) . . . . ?
Sm1 O3 N1 O4 -178.4(3) . . . . ?
Sm1 O3 N1 O2 0.2(2) . . . . ?
Sm1 O5 N2 O7 172.7(2) . . . . ?
Sm1 O5 N2 O6 -7.1(2) . . . . ?
Sm1 O6 N2 O7 -172.41(19) . . . . ?
Sm1 O6 N2 O5 7.4(2) . . . . ?
C22 N4 N5 C20 0.2(3) . . . . ?
Fe1 N4 N5 C20 -179.52(16) . . . . ?
C22 N4 N5 B1 -176.5(2) . . . . ?
Fe1 N4 N5 B1 3.7(3) . . . . ?
C25 N6 N7 C23 0.1(3) . . . . ?
B1 N6 N7 C23 -176.2(2) . . . . ?
C25 N6 N7 Fe1 179.43(16) . . . . ?
B1 N6 N7 Fe1 3.1(3) . . . . ?
C26 N8 N C28 0.5(3) . . . . ?
Fe1 N8 N C28 -170.92(17) . . . . ?
C26 N8 N B1 174.0(2) . . . . ?
Fe1 N8 N B1 2.6(3) . . . . ?
O1 P1 C1 C6 92.3(2) . . . . ?
C13 P1 C1 C6 -28.2(2) . . . . ?
C7 P1 C1 C6 -144.9(2) . . . . ?
O1 P1 C1 C2 -82.5(2) . . . . ?
C13 P1 C1 C2 157.0(2) . . . . ?
C7 P1 C1 C2 40.3(2) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
P1 C1 C2 C3 176.1(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
P1 C1 C6 C5 -176.8(2) . . . . ?
O1 P1 C7 C12 155.6(2) . . . . ?
C1 P1 C7 C12 31.0(3) . . . . ?
C13 P1 C7 C12 -84.7(2) . . . . ?
O1 P1 C7 C8 -27.2(2) . . . . ?
C1 P1 C7 C8 -151.8(2) . . . . ?
C13 P1 C7 C8 92.5(2) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
P1 C7 C8 C9 -177.4(2) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
P1 C7 C12 C11 178.0(2) . . . . ?
O1 P1 C13 C14 8.0(2) . . . . ?
C1 P1 C13 C14 130.9(2) . . . . ?
C7 P1 C13 C14 -112.1(2) . . . . ?
O1 P1 C13 C18 -171.0(2) . . . . ?
C1 P1 C13 C18 -48.2(2) . . . . ?
C7 P1 C13 C18 68.9(2) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
P1 C13 C14 C15 -177.5(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C14 C13 C18 C17 -1.7(4) . . . . ?
P1 C13 C18 C17 177.35(19) . . . . ?
N4 N5 C20 C21 -0.3(3) . . . . ?
B1 N5 C20 C21 175.8(2) . . . . ?
N5 C20 C21 C22 0.3(3) . . . . ?
N5 N4 C22 C21 0.0(3) . . . . ?
Fe1 N4 C22 C21 179.63(18) . . . . ?
C20 C21 C22 N4 -0.1(3) . . . . ?
N6 N7 C23 C24 -0.3(3) . . . . ?
Fe1 N7 C23 C24 -179.52(18) . . . . ?
N7 C23 C24 C25 0.4(3) . . . . ?
N7 N6 C25 C24 0.2(3) . . . . ?
B1 N6 C25 C24 175.8(2) . . . . ?
C23 C24 C25 N6 -0.3(3) . . . . ?
N N8 C26 C27 -0.4(3) . . . . ?
Fe1 N8 C26 C27 169.26(19) . . . . ?
N8 C26 C27 C28 0.1(3) . . . . ?
N8 N C28 C27 -0.5(3) . . . . ?
B1 N C28 C27 -173.0(3) . . . . ?
C26 C27 C28 N 0.2(3) . . . . ?
C33 N11 C31 N12 -0.1(3) . . . . ?
Sm1 N11 C31 N12 170.65(16) . . . . ?
C33 N11 C31 C34 179.3(2) . . . . ?
Sm1 N11 C31 C34 -10.0(3) . . . . ?
C32 N12 C31 N11 0.0(3) . . . . ?
C32 N12 C31 C34 -179.3(2) . . . . ?
C31 N12 C32 C33 0.1(3) . . . . ?
C31 N11 C33 C32 0.1(3) . . . . ?
Sm1 N11 C33 C32 -168.92(18) . . . . ?
N12 C32 C33 N11 -0.1(3) . . . . ?
C35 N13 C34 C38 -0.8(3) . . . . ?
Sm1 N13 C34 C38 -172.29(18) . . . . ?
C35 N13 C34 C31 179.4(2) . . . . ?
Sm1 N13 C34 C31 7.9(3) . . . . ?
N11 C31 C34 N13 1.1(3) . . . . ?
N12 C31 C34 N13 -179.7(2) . . . . ?
N11 C31 C34 C38 -178.8(2) . . . . ?
N12 C31 C34 C38 0.4(4) . . . . ?
C34 N13 C35 C36 -2.6(4) . . . . ?
Sm1 N13 C35 C36 168.3(2) . . . . ?
N13 C35 C36 C37 3.8(4) . . . . ?
C35 C36 C37 C38 -1.6(4) . . . . ?
C36 C37 C38 C34 -1.5(4) . . . . ?
N13 C34 C38 C37 2.8(4) . . . . ?
C31 C34 C38 C37 -177.4(2) . . . . ?
C25 N6 B1 N5 -119.3(3) . . . . ?
N7 N6 B1 N5 56.0(3) . . . . ?
C25 N6 B1 N 127.0(3) . . . . ?
N7 N6 B1 N -57.7(3) . . . . ?
C20 N5 B1 N6 124.4(3) . . . . ?
N4 N5 B1 N6 -59.8(3) . . . . ?
C20 N5 B1 N -120.3(3) . . . . ?
N4 N5 B1 N 55.5(3) . . . . ?
C28 N B1 N6 -133.7(3) . . . . ?
N8 N B1 N6 54.5(3) . . . . ?
C28 N B1 N5 111.9(3) . . . . ?
N8 N B1 N5 -59.9(3) . . . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4

