# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_FeCeP
_database_code_depnum_ccdc_archive 'CCDC 1969470'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H64 B2 Ce2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H70 B2 Ce2 Fe2 N30 O14 P2'
_chemical_formula_weight         2151.16

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'
Ce Ce -0.2486 2.6331 '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                   9.441(3)
_cell_length_b                   14.752(6)
_cell_length_c                   17.209(6)
_cell_angle_alpha                89.692(18)
_cell_angle_beta                 82.848(12)
_cell_angle_gamma                71.517(12)
_cell_volume                     2254.0(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8401
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      38.30

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.421
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1913
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_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            44435
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         33.309
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13920
_reflns_number_gt                11566
_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    'SHELXT-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+2.8073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13920
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.016
_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
Ce1 Ce 0.61775(2) 0.43843(2) 0.25936(2) 0.01641(4) Uani 1 1 d . . . . .
Fe1 Fe 0.20989(4) 0.72713(2) 0.45885(2) 0.01809(7) Uani 1 1 d . . . . .
P1 P 0.73261(8) 0.18017(5) 0.17759(4) 0.02196(13) Uani 1 1 d . . . . .
O1 O 0.6930(2) 0.27048(13) 0.22812(11) 0.0275(4) Uani 1 1 d . . . . .
O2 O 0.9000(2) 0.38848(16) 0.18823(12) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.7248(2) 0.43666(18) 0.11393(12) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.9574(3) 0.4022(3) 0.06376(16) 0.0734(10) Uani 1 1 d . . . . .
O5 O 0.5283(3) 0.61063(15) 0.20725(12) 0.0343(5) Uani 1 1 d . . . . .
O6 O 0.7329(3) 0.57181(15) 0.26099(14) 0.0377(5) Uani 1 1 d . . . . .
O7 O 0.6317(3) 0.71859(16) 0.22940(17) 0.0496(6) Uani 1 1 d . . . . .
N1 N 0.8623(3) 0.4090(2) 0.12052(15) 0.0343(5) Uani 1 1 d . . . . .
N2 N 0.6303(3) 0.63584(16) 0.23234(14) 0.0304(5) Uani 1 1 d . . . . .
N3 N 0.4601(3) 0.55844(17) 0.37188(14) 0.0327(5) Uani 1 1 d . . . . .
N4 N 0.1758(3) 0.79328(16) 0.35916(12) 0.0246(4) Uani 1 1 d . . . . .
N5 N 0.0326(3) 0.83713(17) 0.34313(13) 0.0294(5) Uani 1 1 d . . . . .
N6 N -0.0845(2) 0.87168(16) 0.48057(14) 0.0264(5) Uani 1 1 d . . . . .
N7 N 0.0463(2) 0.83608(15) 0.51260(12) 0.0217(4) Uani 1 1 d . . . . .
N8 N -0.0696(3) 0.72061(17) 0.41042(13) 0.0279(5) Uani 1 1 d . . . . .
N9 N 0.0603(2) 0.66615(15) 0.43708(12) 0.0233(4) Uani 1 1 d . . . . .
N10 N 0.4469(3) 0.8257(2) 0.47928(17) 0.0401(6) Uani 1 1 d . . . . .
N11 N 0.7408(3) 0.36836(17) 0.38337(13) 0.0282(5) Uani 1 1 d . . . . .
N12 N 0.4096(3) 0.44964(18) 0.17391(13) 0.0272(5) Uani 1 1 d . . . . .
N13 N 0.2135(3) 0.4171(2) 0.13990(16) 0.0380(6) Uani 1 1 d . . . . .
H13 H 0.143(5) 0.394(3) 0.141(3) 0.066(14) Uiso 1 1 d . . . . .
N14 N 0.3893(2) 0.37783(16) 0.31983(12) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.6540(3) 0.19968(19) 0.08677(15) 0.0261(5) Uani 1 1 d . . . . .
C2 C 0.7255(4) 0.2333(2) 0.02323(17) 0.0366(7) Uani 1 1 d . . . . .
H2 H 0.820299 0.241912 0.025904 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6564(5) 0.2543(3) -0.04482(19) 0.0475(9) Uani 1 1 d . . . . .
H3 H 0.704983 0.277431 -0.088484 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5205(5) 0.2421(3) -0.0497(2) 0.0552(10) Uani 1 1 d . . . . .
H4 H 0.475997 0.255834 -0.096748 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4474(5) 0.2100(3) 0.0135(2) 0.0565(10) Uani 1 1 d . . . . .
H5 H 0.352183 0.202118 0.010445 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5144(4) 0.1892(3) 0.0819(2) 0.0405(7) Uani 1 1 d . . . . .
H6 H 0.463940 0.167468 0.125689 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9342(3) 0.12881(19) 0.15653(15) 0.0254(5) Uani 1 1 d . . . . .
C8 C 1.0222(4) 0.1524(2) 0.20710(19) 0.0353(6) Uani 1 1 d . . . . .
H8 H 0.976010 0.195916 0.250351 0.042 Uiso 1 1 calc R U . . .
C9 C 1.1781(4) 0.1122(3) 0.1941(2) 0.0449(8) Uani 1 1 d . . . . .
H9 H 1.238482 0.127356 0.228909 0.054 Uiso 1 1 calc R U . . .
C10 C 1.2452(4) 0.0501(2) 0.1304(2) 0.0401(7) Uani 1 1 d . . . . .
H10 H 1.351899 0.024507 0.120598 0.048 Uiso 1 1 calc R U . . .
C11 C 1.1590(4) 0.0253(3) 0.0815(2) 0.0456(8) Uani 1 1 d . . . . .
H11 H 1.205836 -0.018610 0.038628 0.055 Uiso 1 1 calc R U . . .
C12 C 1.0032(4) 0.0640(3) 0.0944(2) 0.0442(8) Uani 1 1 d . . . . .
H12 H 0.943661 0.046102 0.060588 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6601(3) 0.09486(18) 0.22842(16) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.5984(3) 0.1155(2) 0.30678(18) 0.0340(6) Uani 1 1 d . . . . .
H14 H 0.597624 0.172636 0.332209 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5381(4) 0.0517(3) 0.3473(2) 0.0426(8) Uani 1 1 d . . . . .
H15 H 0.496948 0.064874 0.400829 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5379(4) -0.0309(3) 0.3098(2) 0.0445(8) Uani 1 1 d . . . . .
H16 H 0.494285 -0.073472 0.337434 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6005(4) -0.0520(2) 0.2325(2) 0.0427(8) Uani 1 1 d . . . . .
H17 H 0.600694 -0.109315 0.207503 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6629(4) 0.0098(2) 0.19157(18) 0.0336(6) Uani 1 1 d . . . . .
H18 H 0.707459 -0.005258 0.138677 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3690(3) 0.62086(18) 0.40660(14) 0.0242(5) Uani 1 1 d . . . . .
C20 C 0.0379(5) 0.8768(2) 0.27306(18) 0.0428(8) Uani 1 1 d . . . . .
H20 H -0.046842 0.911656 0.248538 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1846(5) 0.8590(2) 0.24285(17) 0.0443(8) Uani 1 1 d . . . . .
H21 H 0.222140 0.878398 0.193940 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2682(4) 0.8067(2) 0.29850(16) 0.0335(6) Uani 1 1 d . . . . .
H22 H 0.375099 0.783853 0.293932 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0320(3) 0.8884(2) 0.57805(16) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.106711 0.879132 0.612169 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1086(4) 0.9585(2) 0.58883(19) 0.0377(7) Uani 1 1 d . . . . .
H24 H -0.147892 1.005208 0.630479 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1785(3) 0.9457(2) 0.52618(19) 0.0348(6) Uani 1 1 d . . . . .
H25 H -0.276817 0.982794 0.516637 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0621(4) 0.5752(2) 0.43246(18) 0.0330(6) Uani 1 1 d . . . . .
H26 H 0.139507 0.521705 0.447486 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0651(4) 0.5702(2) 0.4026(2) 0.0414(7) Uani 1 1 d . . . . .
H27 H -0.091242 0.514526 0.393218 0.050 Uiso 1 1 calc R U . . .
C28 C -0.1453(4) 0.6633(2) 0.38963(19) 0.0379(7) Uani 1 1 d . . . . .
H28 H -0.238922 0.683738 0.369263 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3591(3) 0.78774(19) 0.47367(15) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.7579(3) 0.33436(18) 0.44332(14) 0.0220(5) Uani 1 1 d . . . . .
C31 C 0.3017(3) 0.41266(19) 0.19674(16) 0.0259(5) Uani 1 1 d . . . . .
C32 C 0.2680(4) 0.4592(3) 0.07730(19) 0.0444(8) Uani 1 1 d . . . . .
H32 H 0.229530 0.471745 0.028530 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3887(3) 0.4794(2) 0.09911(17) 0.0362(7) Uani 1 1 d . . . . .
H33 H 0.449310 0.509478 0.067453 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2864(3) 0.37262(19) 0.27354(16) 0.0249(5) Uani 1 1 d . . . . .
C35 C 0.3836(3) 0.3408(2) 0.39047(16) 0.0312(6) Uani 1 1 d . . . . .
H35 H 0.453884 0.345739 0.423920 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2809(4) 0.2958(2) 0.41717(19) 0.0379(7) Uani 1 1 d . . . . .
H36 H 0.283560 0.267409 0.466873 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1744(4) 0.2926(2) 0.3709(2) 0.0404(7) Uani 1 1 d . . . . .
H37 H 0.100282 0.263532 0.388778 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1759(3) 0.3320(2) 0.2978(2) 0.0363(7) Uani 1 1 d . . . . .
H38 H 0.102404 0.331198 0.265029 0.044 Uiso 1 1 calc R U . . .
B1 B -0.0982(4) 0.8286(2) 0.4015(2) 0.0310(7) Uani 1 1 d . . . . .
H1 H -0.211(4) 0.866(3) 0.383(2) 0.041(10) Uiso 1 1 d . . . . .
N15 N 0.1065(8) 0.1852(5) 0.9155(3) 0.121(2) Uani 1 1 d . . . . .
C39 C 0.0613(7) 0.2502(5) 0.8808(4) 0.0884(19) Uani 1 1 d . . . . .
C40 C 0.0012(7) 0.3291(5) 0.8299(5) 0.128(3) Uani 1 1 d . . . . .
H40A H 0.076933 0.326877 0.784862 0.192 Uiso 1 1 calc R U . . .
H40B H -0.023790 0.389989 0.859322 0.192 Uiso 1 1 calc R U . . .
H40C H -0.089681 0.323211 0.811448 0.192 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
Ce1 O1 2.395(2) . ?
Ce1 O6 2.534(2) . ?
Ce1 N12 2.562(2) . ?
Ce1 O3 2.577(2) . ?
Ce1 N3 2.598(3) . ?
Ce1 O5 2.603(2) . ?
Ce1 N11 2.608(2) . ?
Ce1 O2 2.663(2) . ?
Ce1 N14 2.681(2) . ?
Ce1 N2 2.984(3) . ?
Fe1 C30 1.920(2) 2_666 ?
Fe1 C19 1.926(3) . ?
Fe1 C29 1.933(3) . ?
Fe1 N9 1.971(2) . ?
Fe1 N7 1.977(2) . ?
Fe1 N4 1.980(2) . ?
P1 O1 1.512(2) . ?
P1 C13 1.790(3) . ?
P1 C1 1.796(3) . ?
P1 C7 1.801(3) . ?
O2 N1 1.268(3) . ?
O3 N1 1.251(3) . ?
O4 N1 1.223(3) . ?
O5 N2 1.259(3) . ?
O6 N2 1.268(3) . ?
O7 N2 1.226(3) . ?
N3 C19 1.149(4) . ?
N4 C22 1.331(4) . ?
N4 N5 1.364(3) . ?
N5 C20 1.340(4) . ?
N5 B1 1.529(4) . ?
N6 C25 1.348(4) . ?
N6 N7 1.364(3) . ?
N6 B1 1.542(4) . ?
N7 C23 1.337(3) . ?
N8 C28 1.343(4) . ?
N8 N9 1.368(3) . ?
N8 B1 1.540(4) . ?
N9 C26 1.339(4) . ?
N10 C29 1.152(4) . ?
N11 C30 1.152(3) . ?
N12 C31 1.319(4) . ?
N12 C33 1.375(3) . ?
N13 C31 1.350(3) . ?
N13 C32 1.367(5) . ?
N13 H13 0.84(5) . ?
N14 C35 1.332(3) . ?
N14 C34 1.351(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.397(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.387(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.361(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C34 1.454(4) . ?
C32 C33 1.360(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.381(4) . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 H1 1.12(4) . ?
N15 C39 1.121(8) . ?
C39 C40 1.461(10) . ?
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 Ce1 O6 139.36(7) . . ?
O1 Ce1 N12 84.53(8) . . ?
O6 Ce1 N12 119.97(7) . . ?
O1 Ce1 O3 79.99(8) . . ?
O6 Ce1 O3 79.08(8) . . ?
N12 Ce1 O3 70.67(7) . . ?
O1 Ce1 N3 138.75(7) . . ?
O6 Ce1 N3 73.41(8) . . ?
N12 Ce1 N3 98.85(8) . . ?
O3 Ce1 N3 140.08(8) . . ?
O1 Ce1 O5 146.44(7) . . ?
O6 Ce1 O5 49.64(7) . . ?
N12 Ce1 O5 71.42(7) . . ?
O3 Ce1 O5 70.29(8) . . ?
N3 Ce1 O5 69.88(8) . . ?
O1 Ce1 N11 79.11(7) . . ?
O6 Ce1 N11 90.24(8) . . ?
N12 Ce1 N11 147.12(8) . . ?
O3 Ce1 N11 132.73(7) . . ?
N3 Ce1 N11 76.28(8) . . ?
O5 Ce1 N11 132.98(7) . . ?
O1 Ce1 O2 73.13(7) . . ?
O6 Ce1 O2 66.86(7) . . ?
N12 Ce1 O2 117.43(7) . . ?
O3 Ce1 O2 48.55(6) . . ?
N3 Ce1 O2 135.66(8) . . ?
O5 Ce1 O2 97.15(7) . . ?
N11 Ce1 O2 84.80(7) . . ?
O1 Ce1 N14 73.35(7) . . ?
O6 Ce1 N14 145.30(7) . . ?
N12 Ce1 N14 62.67(7) . . ?
O3 Ce1 N14 127.59(7) . . ?
N3 Ce1 N14 72.09(8) . . ?
O5 Ce1 N14 113.03(7) . . ?
N11 Ce1 N14 85.26(7) . . ?
O2 Ce1 N14 146.26(7) . . ?
O1 Ce1 N2 153.05(7) . . ?
O6 Ce1 N2 24.90(7) . . ?
N12 Ce1 N2 96.06(7) . . ?
O3 Ce1 N2 74.88(8) . . ?
N3 Ce1 N2 67.93(8) . . ?
O5 Ce1 N2 24.86(7) . . ?
N11 Ce1 N2 111.33(7) . . ?
O2 Ce1 N2 82.90(7) . . ?
N14 Ce1 N2 130.63(7) . . ?
C30 Fe1 C19 89.17(11) 2_666 . ?
C30 Fe1 C29 89.38(11) 2_666 . ?
C19 Fe1 C29 88.56(12) . . ?
C30 Fe1 N9 93.66(10) 2_666 . ?
C19 Fe1 N9 90.07(11) . . ?
C29 Fe1 N9 176.64(10) . . ?
C30 Fe1 N7 90.76(10) 2_666 . ?
C19 Fe1 N7 179.89(12) . . ?
C29 Fe1 N7 91.53(11) . . ?
N9 Fe1 N7 89.85(10) . . ?
C30 Fe1 N4 178.75(10) 2_666 . ?
C19 Fe1 N4 91.82(10) . . ?
C29 Fe1 N4 89.88(10) . . ?
N9 Fe1 N4 87.10(9) . . ?
N7 Fe1 N4 88.25(9) . . ?
O1 P1 C13 109.75(12) . . ?
O1 P1 C1 113.06(12) . . ?
C13 P1 C1 106.68(13) . . ?
O1 P1 C7 109.85(12) . . ?
C13 P1 C7 108.53(12) . . ?
C1 P1 C7 108.82(13) . . ?
P1 O1 Ce1 157.83(12) . . ?
N1 O2 Ce1 94.49(15) . . ?
N1 O3 Ce1 99.15(16) . . ?
N2 O5 Ce1 94.75(15) . . ?
N2 O6 Ce1 97.83(16) . . ?
O4 N1 O3 121.3(3) . . ?
O4 N1 O2 121.0(3) . . ?
O3 N1 O2 117.7(2) . . ?
O7 N2 O5 122.0(3) . . ?
O7 N2 O6 120.8(3) . . ?
O5 N2 O6 117.2(2) . . ?
O7 N2 Ce1 173.4(2) . . ?
O5 N2 Ce1 60.39(13) . . ?
O6 N2 Ce1 57.28(13) . . ?
C19 N3 Ce1 162.5(2) . . ?
C22 N4 N5 106.9(2) . . ?
C22 N4 Fe1 133.1(2) . . ?
N5 N4 Fe1 119.96(17) . . ?
C20 N5 N4 109.1(3) . . ?
C20 N5 B1 132.4(3) . . ?
N4 N5 B1 118.3(2) . . ?
C25 N6 N7 109.1(2) . . ?
C25 N6 B1 131.8(2) . . ?
N7 N6 B1 119.0(2) . . ?
C23 N7 N6 107.1(2) . . ?
C23 N7 Fe1 133.71(19) . . ?
N6 N7 Fe1 119.22(16) . . ?
C28 N8 N9 109.2(2) . . ?
C28 N8 B1 131.3(2) . . ?
N9 N8 B1 119.2(2) . . ?
C26 N9 N8 106.6(2) . . ?
C26 N9 Fe1 133.7(2) . . ?
N8 N9 Fe1 119.06(17) . . ?
C30 N11 Ce1 161.6(2) . . ?
C31 N12 C33 105.8(2) . . ?
C31 N12 Ce1 120.50(17) . . ?
C33 N12 Ce1 133.31(19) . . ?
C31 N13 C32 107.6(3) . . ?
C31 N13 H13 127(3) . . ?
C32 N13 H13 125(3) . . ?
C35 N14 C34 118.0(2) . . ?
C35 N14 Ce1 122.42(18) . . ?
C34 N14 Ce1 118.99(16) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 P1 120.4(2) . . ?
C6 C1 P1 120.0(2) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 118.0(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 120.0(3) . . ?
C14 C13 P1 118.1(2) . . ?
C18 C13 P1 121.9(2) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N3 C19 Fe1 176.3(2) . . ?
N5 C20 C21 108.7(3) . . ?
N5 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
C20 C21 C22 105.6(3) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 H21 127.2 . . ?
N4 C22 C21 109.6(3) . . ?
N4 C22 H22 125.2 . . ?
C21 C22 H22 125.2 . . ?
N7 C23 C24 110.0(3) . . ?
N7 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
C25 C24 C23 105.1(3) . . ?
C25 C24 H24 127.4 . . ?
C23 C24 H24 127.4 . . ?
N6 C25 C24 108.7(3) . . ?
N6 C25 H25 125.7 . . ?
C24 C25 H25 125.7 . . ?
N9 C26 C27 110.3(3) . . ?
N9 C26 H26 124.9 . . ?
C27 C26 H26 124.9 . . ?
C28 C27 C26 105.1(3) . . ?
C28 C27 H27 127.4 . . ?
C26 C27 H27 127.4 . . ?
N8 C28 C27 108.8(3) . . ?
N8 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
N10 C29 Fe1 176.9(2) . . ?
N11 C30 Fe1 177.7(2) . 2_666 ?
N12 C31 N13 111.0(3) . . ?
N12 C31 C34 122.3(2) . . ?
N13 C31 C34 126.7(3) . . ?
C33 C32 N13 105.9(3) . . ?
C33 C32 H32 127.0 . . ?
N13 C32 H32 127.0 . . ?
C32 C33 N12 109.7(3) . . ?
C32 C33 H33 125.2 . . ?
N12 C33 H33 125.2 . . ?
N14 C34 C38 122.1(3) . . ?
N14 C34 C31 114.8(2) . . ?
C38 C34 C31 123.1(3) . . ?
N14 C35 C36 123.0(3) . . ?
N14 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C34 C38 C37 118.6(3) . . ?
C34 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N5 B1 N8 105.7(2) . . ?
N5 B1 N6 106.8(2) . . ?
N8 B1 N6 108.2(2) . . ?
N5 B1 H1 113.1(18) . . ?
N8 B1 H1 112.3(19) . . ?
N6 B1 H1 110.4(18) . . ?
N15 C39 C40 174.8(8) . . ?
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
C13 P1 O1 Ce1 -141.3(3) . . . . ?
C1 P1 O1 Ce1 -22.4(4) . . . . ?
C7 P1 O1 Ce1 99.4(3) . . . . ?
Ce1 O3 N1 O4 -176.6(3) . . . . ?
Ce1 O3 N1 O2 3.2(3) . . . . ?
Ce1 O2 N1 O4 176.7(3) . . . . ?
Ce1 O2 N1 O3 -3.1(3) . . . . ?
Ce1 O5 N2 O7 -172.8(3) . . . . ?
Ce1 O5 N2 O6 7.3(3) . . . . ?
Ce1 O6 N2 O7 172.6(2) . . . . ?
Ce1 O6 N2 O5 -7.5(3) . . . . ?
C22 N4 N5 C20 0.1(3) . . . . ?
Fe1 N4 N5 C20 179.8(2) . . . . ?
C22 N4 N5 B1 176.8(2) . . . . ?
Fe1 N4 N5 B1 -3.5(3) . . . . ?
C25 N6 N7 C23 0.1(3) . . . . ?
B1 N6 N7 C23 176.8(2) . . . . ?
C25 N6 N7 Fe1 -179.35(18) . . . . ?
B1 N6 N7 Fe1 -2.6(3) . . . . ?
C28 N8 N9 C26 -0.2(3) . . . . ?
B1 N8 N9 C26 -174.6(3) . . . . ?
C28 N8 N9 Fe1 171.9(2) . . . . ?
B1 N8 N9 Fe1 -2.5(3) . . . . ?
O1 P1 C1 C2 82.5(3) . . . . ?
C13 P1 C1 C2 -156.8(2) . . . . ?
C7 P1 C1 C2 -39.9(3) . . . . ?
O1 P1 C1 C6 -91.9(3) . . . . ?
C13 P1 C1 C6 28.9(3) . . . . ?
C7 P1 C1 C6 145.8(3) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
P1 C1 C2 C3 -175.5(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
P1 C1 C6 C5 175.8(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
O1 P1 C7 C12 -160.4(3) . . . . ?
C13 P1 C7 C12 79.6(3) . . . . ?
C1 P1 C7 C12 -36.1(3) . . . . ?
O1 P1 C7 C8 22.6(3) . . . . ?
C13 P1 C7 C8 -97.4(2) . . . . ?
C1 P1 C7 C8 146.8(2) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
P1 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 -2.3(5) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C8 C7 C12 C11 -1.9(5) . . . . ?
P1 C7 C12 C11 -178.9(3) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
O1 P1 C13 C14 -8.0(3) . . . . ?
C1 P1 C13 C14 -130.9(2) . . . . ?
C7 P1 C13 C14 112.0(2) . . . . ?
O1 P1 C13 C18 171.4(2) . . . . ?
C1 P1 C13 C18 48.6(3) . . . . ?
C7 P1 C13 C18 -68.5(3) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
P1 C13 C14 C15 178.6(2) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
C14 C13 C18 C17 1.8(4) . . . . ?
P1 C13 C18 C17 -177.6(2) . . . . ?
N4 N5 C20 C21 0.1(4) . . . . ?
B1 N5 C20 C21 -176.0(3) . . . . ?
N5 C20 C21 C22 -0.2(4) . . . . ?
N5 N4 C22 C21 -0.2(3) . . . . ?
Fe1 N4 C22 C21 -179.9(2) . . . . ?
C20 C21 C22 N4 0.3(4) . . . . ?
N6 N7 C23 C24 -0.1(3) . . . . ?
Fe1 N7 C23 C24 179.3(2) . . . . ?
N7 C23 C24 C25 0.0(4) . . . . ?
N7 N6 C25 C24 -0.1(3) . . . . ?
B1 N6 C25 C24 -176.3(3) . . . . ?
C23 C24 C25 N6 0.1(4) . . . . ?
N8 N9 C26 C27 0.3(3) . . . . ?
Fe1 N9 C26 C27 -170.1(2) . . . . ?
N9 C26 C27 C28 -0.3(4) . . . . ?
N9 N8 C28 C27 0.0(4) . . . . ?
B1 N8 C28 C27 173.5(3) . . . . ?
C26 C27 C28 N8 0.2(4) . . . . ?
C33 N12 C31 N13 0.3(3) . . . . ?
Ce1 N12 C31 N13 -173.36(19) . . . . ?
C33 N12 C31 C34 179.7(3) . . . . ?
Ce1 N12 C31 C34 6.1(4) . . . . ?
C32 N13 C31 N12 0.0(4) . . . . ?
C32 N13 C31 C34 -179.4(3) . . . . ?
C31 N13 C32 C33 -0.3(4) . . . . ?
N13 C32 C33 N12 0.5(4) . . . . ?
C31 N12 C33 C32 -0.4(4) . . . . ?
Ce1 N12 C33 C32 172.0(2) . . . . ?
C35 N14 C34 C38 1.1(4) . . . . ?
Ce1 N14 C34 C38 172.5(2) . . . . ?
C35 N14 C34 C31 -178.7(2) . . . . ?
Ce1 N14 C34 C31 -7.3(3) . . . . ?
N12 C31 C34 N14 1.1(4) . . . . ?
N13 C31 C34 N14 -179.5(3) . . . . ?
N12 C31 C34 C38 -178.7(3) . . . . ?
N13 C31 C34 C38 0.6(5) . . . . ?
C34 N14 C35 C36 1.7(4) . . . . ?
Ce1 N14 C35 C36 -169.4(2) . . . . ?
N14 C35 C36 C37 -3.2(5) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
N14 C34 C38 C37 -2.3(5) . . . . ?
C31 C34 C38 C37 177.5(3) . . . . ?
C36 C37 C38 C34 0.7(5) . . . . ?
C20 N5 B1 N8 120.0(3) . . . . ?
N4 N5 B1 N8 -55.7(3) . . . . ?
C20 N5 B1 N6 -124.9(3) . . . . ?
N4 N5 B1 N6 59.3(3) . . . . ?
C28 N8 B1 N5 -113.2(3) . . . . ?
N9 N8 B1 N5 59.8(3) . . . . ?
C28 N8 B1 N6 132.7(3) . . . . ?
N9 N8 B1 N6 -54.3(3) . . . . ?
C25 N6 B1 N5 119.9(3) . . . . ?
N7 N6 B1 N5 -56.0(3) . . . . ?
C25 N6 B1 N8 -126.8(3) . . . . ?
N7 N6 B1 N8 57.3(3) . . . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.125



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_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_FeNdP_201119
_database_code_depnum_ccdc_archive 'CCDC 1969471'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_audit_creation_date             2019-11-21
_chemical_formula_sum            'C40 H35 B Fe N15 Nd O7 P'
_chemical_formula_weight         1079.700
_refine_ls_R_factor_all          0.032
_cell_length_a                   9.3644(5)
_cell_length_b                   14.6545(8)
_cell_length_c                   17.1147(10)
_cell_angle_alpha                85.737(2)
_cell_angle_beta                 83.149(2)
_cell_angle_gamma                71.514(2)
_cell_volume                     2209.9(2)
_cell_formula_units_Z            2
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Nd ? ?
Fe ? ?
P ? ?
O ? ?
N ? ?
H ? ?
C ? ?
B ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Nd1 Nd 0.556() 0.5611(0) 0.2587(0) 1.000 2 i ? d Uani 0.00661(7)
Fe1 Fe 0.4377(0) 0.2727(0) 0.4589(0) 1.000 2 i ? d Uani 0.00812(11)
P1 P 0.4140(1) 0.8181(1) 0.1755(0) 1.000 2 i ? d Uani 0.00957(17)
O1 O 0.4645(3) 0.7272(2) 0.2264(1) 1.000 2 i ? d Uani 0.0143(5)
O2 O 0.7852(3) 0.6150(2) 0.1900(2) 1.000 2 i ? d Uani 0.0177(5)
O3 O 0.6613(3) 0.5617(2) 0.1159(2) 1.000 2 i ? d Uani 0.0192(6)
O4 O 0.8578(3) 0.6030(3) 0.0641(2) 1.000 2 i ? d Uani 0.0378(8)
O5 O 0.6384(3) 0.3893(2) 0.2085(1) 1.000 2 i ? d Uani 0.0153(5)
O6 O 0.8054(3) 0.4321(2) 0.2606(2) 1.000 2 i ? d Uani 0.0164(5)
O7 O 0.8532(3) 0.2826(2) 0.2316(2) 1.000 2 i ? d Uani 0.0217(6)
N1 N 0.7694(3) 0.5939(2) 0.1219(2) 1.000 2 i ? d Uani 0.0177(7)
N2 N 0.7669(3) 0.3662(2) 0.2332(2) 1.000 2 i ? d Uani 0.0131(6)
N3 N 0.5203(3) 0.4428(2) 0.3708(2) 1.000 2 i ? d Uani 0.0150(6)
N4 N 0.4687(3) 0.2061(2) 0.3583(2) 1.000 2 i ? d Uani 0.0122(6)
N5 N 0.3681(3) 0.1616(2) 0.3428(2) 1.000 2 i ? d Uani 0.0139(6)
N6 N 0.2849(3) 0.1273(2) 0.4812(2) 1.000 2 i ? d Uani 0.0127(6)
N7 N 0.3831(3) 0.1627(2) 0.5128(2) 1.000 2 i ? d Uani 0.0108(6)
N8 N 0.1487(3) 0.2797(2) 0.4108(2) 1.000 2 i ? d Uani 0.0132(6)
N9 N 0.2254(3) 0.3344(2) 0.4374(2) 1.000 2 i ? d Uani 0.0117(6)
N10 N 0.7767(3) 0.1728(2) 0.4782(2) 1.000 2 i ? d Uani 0.0180(7)
N11 N 0.6074(3) 0.6321(2) 0.3812(2) 1.000 2 i ? d Uani 0.0131(6)
N12 N 0.3616(3) 0.5478(2) 0.1736(2) 1.000 2 i ? d Uani 0.0128(6)
N13 N 0.1313(4) 0.5852(2) 0.1376(2) 1.000 2 i ? d Uani 0.0198(7)
H13 H 0.041(6) 0.607(4) 0.140(3) 1.000 2 i ? d Uiso 0.032(14)
N14 N 0.2700(3) 0.6213(2) 0.3200(2) 1.000 2 i ? d Uani 0.0097(6)
C1 C 0.3536(4) 0.7993(2) 0.0839(2) 1.000 2 i ? d Uani 0.0126(7)
C2 C 0.4594(4) 0.7645(2) 0.0200(2) 1.000 2 i ? d Uani 0.0165(7)
H2 H 0.5638 0.7545 0.0233 1.000 2 i ? calc Uiso 0.02000
C3 C 0.4108(5) 0.7445(3) -0.0488(2) 1.000 2 i ? d Uani 0.0214(8)
H3 H 0.4826 0.7208 -0.0925 1.000 2 i ? calc Uiso 0.02600
C4 C 0.2585(5) 0.7590(3) -0.0541(2) 1.000 2 i ? d Uani 0.0253(9)
H4 H 0.2260 0.7469 -0.1017 1.000 2 i ? calc Uiso 0.03000
C5 C 0.1539(5) 0.7914(3) 0.0102(3) 1.000 2 i ? d Uani 0.0256(9)
H5 H 0.0497 0.8001 0.0072 1.000 2 i ? calc Uiso 0.03100
C6 C 0.2015(4) 0.8109(3) 0.0790(2) 1.000 2 i ? d Uani 0.0178(8)
H6 H 0.1297 0.8325 0.1231 1.000 2 i ? calc Uiso 0.02100
C7 C 0.5664(4) 0.8695(2) 0.1545(2) 1.000 2 i ? d Uani 0.0119(7)
C8 C 0.6756(4) 0.8489(2) 0.2073(2) 1.000 2 i ? d Uani 0.0155(7)
H8 H 0.6706 0.8068 0.2518 1.000 2 i ? calc Uiso 0.01900
C9 C 0.7917(4) 0.8898(3) 0.1953(2) 1.000 2 i ? d Uani 0.0198(8)
H9 H 0.8647 0.8766 0.2321 1.000 2 i ? calc Uiso 0.02400
C10 C 0.8015(4) 0.9499(3) 0.1298(2) 1.000 2 i ? d Uani 0.0171(7)
H10 H 0.8825 0.9766 0.1208 1.000 2 i ? calc Uiso 0.02100
C11 C 0.6931(4) 0.9707(3) 0.0777(2) 1.000 2 i ? d Uani 0.0225(8)
H11 H 0.6990 1.0124 0.0330 1.000 2 i ? calc Uiso 0.02700
C12 C 0.5753(4) 0.9313(3) 0.0900(2) 1.000 2 i ? d Uani 0.0237(9)
H12 H 0.5005 0.9467 0.0540 1.000 2 i ? calc Uiso 0.02800
C13 C 0.2554(4) 0.9047(2) 0.2268(2) 1.000 2 i ? d Uani 0.0119(7)
C14 C 0.2134(4) 0.8839(3) 0.3056(2) 1.000 2 i ? d Uani 0.0166(7)
H14 H 0.2702 0.8264 0.3312 1.000 2 i ? calc Uiso 0.02000
C15 C 0.0889(4) 0.9473(3) 0.3465(2) 1.000 2 i ? d Uani 0.0201(8)
H15 H 0.0608 0.9332 0.4001 1.000 2 i ? calc Uiso 0.02400
C16 C 0.0055(4) 1.0312(3) 0.3092(2) 1.000 2 i ? d Uani 0.0202(8)
H16 H -0.0809 1.0739 0.3370 1.000 2 i ? calc Uiso 0.02400
C17 C 0.0485(4) 1.0528(3) 0.2311(2) 1.000 2 i ? d Uani 0.0197(8)
H17 H -0.0079 1.1108 0.2058 1.000 2 i ? calc Uiso 0.02400
C18 C 0.1732(4) 0.9902(2) 0.1900(2) 1.000 2 i ? d Uani 0.0157(7)
H18 H 0.2026 1.0055 0.1368 1.000 2 i ? calc Uiso 0.01900
C19 C 0.4923(4) 0.3801(2) 0.4057(2) 1.000 2 i ? d Uani 0.0105(7)
C20 C 0.4129(4) 0.1206(3) 0.2727(2) 1.000 2 i ? d Uani 0.0192(8)
H20 H 0.3624 0.0848 0.2488 1.000 2 i ? calc Uiso 0.02300
C21 C 0.5433(5) 0.1389(3) 0.2413(2) 1.000 2 i ? d Uani 0.0211(8)
H21 H 0.5996 0.1193 0.1922 1.000 2 i ? calc Uiso 0.02500
C22 C 0.5754(4) 0.1925(2) 0.2970(2) 1.000 2 i ? d Uani 0.0162(7)
H22 H 0.6601 0.2158 0.2922 1.000 2 i ? calc Uiso 0.01900
C23 C 0.4227(4) 0.1095(2) 0.5784(2) 1.000 2 i ? d Uani 0.0131(7)
H23 H 0.4902 0.1184 0.6121 1.000 2 i ? calc Uiso 0.01600
C24 C 0.3509(4) 0.0393(2) 0.5899(2) 1.000 2 i ? d Uani 0.0164(7)
H24 H 0.3585 -0.0077 0.6319 1.000 2 i ? calc Uiso 0.02000
C25 C 0.2654(4) 0.0528(2) 0.5266(2) 1.000 2 i ? d Uani 0.0154(7)
H25 H 0.2034 0.0153 0.5170 1.000 2 i ? calc Uiso 0.01800
C26 C 0.1366(4) 0.4261(2) 0.4327(2) 1.000 2 i ? d Uani 0.0150(7)
H26 H 0.1612 0.4799 0.4480 1.000 2 i ? calc Uiso 0.01800
C27 C 0.0036(4) 0.4311(3) 0.4025(2) 1.000 2 i ? d Uani 0.0196(8)
H27 H -0.0780 0.4874 0.3926 1.000 2 i ? calc Uiso 0.02400
C28 C 0.0147(4) 0.3371(3) 0.3897(2) 1.000 2 i ? d Uani 0.0190(8)
H28 H -0.0597 0.3165 0.3695 1.000 2 i ? calc Uiso 0.02300
C29 C 0.6496(4) 0.2114(2) 0.4731(2) 1.000 2 i ? d Uani 0.0125(7)
C30 C 0.5913(4) 0.6654(2) 0.4419(2) 1.000 2 i ? d Uani 0.0112(7)
C31 C 0.2154(4) 0.5877(2) 0.1958(2) 1.000 2 i ? d Uani 0.0125(7)
C32 C 0.2287(5) 0.5412(3) 0.0749(2) 1.000 2 i ? d Uani 0.0242(9)
H32 H 0.2024 0.5292 0.0256 1.000 2 i ? calc Uiso 0.02900
C33 C 0.3710(4) 0.5183(3) 0.0981(2) 1.000 2 i ? d Uani 0.0180(8)
H33 H 0.4622 0.4870 0.0669 1.000 2 i ? calc Uiso 0.02200
C34 C 0.1599(4) 0.6282(2) 0.2730(2) 1.000 2 i ? d Uani 0.0120(7)
C35 C 0.2264(4) 0.6582(3) 0.3915(2) 1.000 2 i ? d Uani 0.0159(7)
H35 H 0.3020 0.6520 0.4257 1.000 2 i ? calc Uiso 0.01900
C36 C 0.0775(4) 0.7047(3) 0.4181(2) 1.000 2 i ? d Uani 0.0200(8)
H36 H 0.0522 0.7325 0.4683 1.000 2 i ? calc Uiso 0.02400
C37 C -0.0329(4) 0.7100(3) 0.3707(2) 1.000 2 i ? d Uani 0.0219(8)
H37 H -0.1363 0.7403 0.3880 1.000 2 i ? calc Uiso 0.02600
C38 C 0.0080(4) 0.6705(3) 0.2974(2) 1.000 2 i ? d Uani 0.0176(8)
H38 H -0.0672 0.6724 0.2641 1.000 2 i ? calc Uiso 0.02100
B1 B 0.2268(5) 0.1708(3) 0.4023(2) 1.000 2 i ? d Uani 0.0157(8)
H1 H 0.157(4) 0.136(3) 0.383(2) 1.000 2 i ? d Uiso 0.013(10)
N15 N 0.2014(6) 0.1924(4) 0.0879(3) 1.000 2 i ? d Uani 0.0554(13)
C39 C 0.1893(5) 0.2542(4) 0.1264(3) 1.000 2 i ? d Uani 0.0394(12)
C40 C 0.1786(6) 0.3311(4) 0.1796(4) 1.000 2 i ? d Uani 0.0521(15)
H H 0.0806 0.3474 0.2116 1.000 2 i ? calc Uiso 0.07800
HA H 0.1879 0.3882 0.1485 1.000 2 i 1 calc Uiso 0.07800
HB H 0.2602 0.3088 0.2141 1.000 2 i ? calc Uiso 0.07800



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O1 . . 2.357(2) no
Nd1 O6 . . 2.498(2) no
Nd1 N12 . . 2.523(3) no
Nd1 O3 . . 2.524(3) no
Nd1 N3 . . 2.553(3) no
Nd1 O5 . . 2.568(2) no
Nd1 N11 . . 2.569(3) no
Nd1 O2 . . 2.636(2) no
Nd1 N14 . . 2.650(3) no
Nd1 N2 . . 2.942(3) no
Nd1 N1 . . 3.006(3) no
Fe1 C30 . 2_666 1.934(4) no
Fe1 C29 . . 1.937(4) no
Fe1 C19 . . 1.937(3) no
Fe1 N9 . . 1.973(3) no
Fe1 N7 . . 1.975(3) no
Fe1 N4 . . 1.988(3) no
P1 O1 . . 1.511(2) no
P1 C1 . . 1.797(4) no
P1 C13 . . 1.802(3) no
P1 C7 . . 1.803(3) no
O2 N1 . . 1.266(4) no
O3 N1 . . 1.261(4) no
O4 N1 . . 1.239(4) no
O5 N2 . . 1.259(4) no
O6 N2 . . 1.270(4) no
O7 N2 . . 1.235(4) no
N3 C19 . . 1.142(5) no
N4 C22 . . 1.339(5) no
N4 N5 . . 1.362(4) no
N5 C20 . . 1.342(5) no
N5 B1 . . 1.547(5) no
N6 C25 . . 1.340(5) no
N6 N7 . . 1.367(4) no
N6 B1 . . 1.535(5) no
N7 C23 . . 1.338(4) no
N8 C28 . . 1.344(5) no
N8 N9 . . 1.365(4) no
N8 B1 . . 1.540(5) no
N9 C26 . . 1.340(4) no
N10 C29 . . 1.155(5) no
N11 C30 . . 1.154(5) no
N12 C31 . . 1.328(4) no
N12 C33 . . 1.377(5) no
N13 C31 . . 1.350(5) no
N13 C32 . . 1.378(5) no
N13 H13 . . 0.80(5) no
N14 C35 . . 1.339(5) no
N14 C34 . . 1.356(4) no
C1 C2 . . 1.393(5) no
C1 C6 . . 1.392(5) no
C2 C3 . . 1.394(5) no
C2 H2 . . 0.9500 no
C3 C4 . . 1.387(6) no
C3 H3 . . 0.9500 no
C4 C5 . . 1.387(6) no
C4 H4 . . 0.9500 no
C5 C6 . . 1.386(5) no
C5 H5 . . 0.9500 no
C6 H6 . . 0.9500 no
C7 C12 . . 1.386(5) no
C7 C8 . . 1.393(5) no
C8 C9 . . 1.387(5) no
C8 H8 . . 0.9500 no
C9 C10 . . 1.387(5) no
C9 H9 . . 0.9500 no
C10 C11 . . 1.377(5) no
C10 H10 . . 0.9500 no
C11 C12 . . 1.388(5) no
C11 H11 . . 0.9500 no
C12 H12 . . 0.9500 no
C13 C18 . . 1.396(5) no
C13 C14 . . 1.399(5) no
C14 C15 . . 1.388(5) no
C14 H14 . . 0.9500 no
C15 C16 . . 1.386(6) no
C15 H15 . . 0.9500 no
C16 C17 . . 1.394(6) no
C16 H16 . . 0.9500 no
C17 C18 . . 1.385(5) no
C17 H17 . . 0.9500 no
C18 H18 . . 0.9500 no
C20 C21 . . 1.372(6) no
C20 H20 . . 0.9500 no
C21 C22 . . 1.395(5) no
C21 H21 . . 0.9500 no
C22 H22 . . 0.9500 no
C23 C24 . . 1.387(5) no
C23 H23 . . 0.9500 no
C24 C25 . . 1.388(5) no
C24 H24 . . 0.9500 no
C25 H25 . . 0.9500 no
C26 C27 . . 1.383(5) no
C26 H26 . . 0.9500 no
C27 C28 . . 1.380(5) no
C27 H27 . . 0.9500 no
C28 H28 . . 0.9500 no
C31 C34 . . 1.458(5) no
C32 C33 . . 1.367(6) no
C32 H32 . . 0.9500 no
C33 H33 . . 0.9500 no
C34 C38 . . 1.386(5) no
C35 C36 . . 1.381(5) no
C35 H35 . . 0.9500 no
C36 C37 . . 1.369(6) no
C36 H36 . . 0.9500 no
C37 C38 . . 1.380(5) no
C37 H37 . . 0.9500 no
C38 H38 . . 0.9500 no
B1 H1 . . 1.05(4) no
N15 C39 . . 1.127(7) no
C39 C40 . . 1.473(8) no
C40 H . . 0.9800 no
C40 HA . . 0.9800 no
C40 HB . . 0.9800 no
Nd1 Fe1 . . 5.5447(6) no
Nd1 Fe1 . 2_666 5.5873(7) no

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Nd1 O6 . . . 138.03(8) no
O1 Nd1 N12 . . . 84.67(9) no
O6 Nd1 N12 . . . 120.46(9) no
O1 Nd1 O3 . . . 80.02(8) no
O6 Nd1 O3 . . . 78.22(8) no
N12 Nd1 O3 . . . 70.89(8) no
O1 Nd1 N3 . . . 138.93(9) no
O6 Nd1 N3 . . . 74.22(9) no
N12 Nd1 N3 . . . 99.16(9) no
O3 Nd1 N3 . . . 140.04(9) no
O1 Nd1 O5 . . . 146.51(8) no
O6 Nd1 O5 . . . 50.49(8) no
N12 Nd1 O5 . . . 71.32(8) no
O3 Nd1 O5 . . . 70.37(8) no
N3 Nd1 O5 . . . 69.81(9) no
O1 Nd1 N11 . . . 79.14(9) no
O6 Nd1 N11 . . . 89.95(9) no
N12 Nd1 N11 . . . 147.13(9) no
O3 Nd1 N11 . . . 132.65(8) no
N3 Nd1 N11 . . . 75.97(9) no
O5 Nd1 N11 . . . 132.91(8) no
O1 Nd1 O2 . . . 72.09(8) no
O6 Nd1 O2 . . . 66.47(8) no
N12 Nd1 O2 . . . 118.02(8) no
O3 Nd1 O2 . . . 49.26(8) no
N3 Nd1 O2 . . . 135.54(9) no
O5 Nd1 O2 . . . 98.53(8) no
N11 Nd1 O2 . . . 83.86(8) no
O1 Nd1 N14 . . . 73.44(8) no
O6 Nd1 N14 . . . 146.12(8) no
N12 Nd1 N14 . . . 63.76(9) no
O3 Nd1 N14 . . . 128.75(8) no
N3 Nd1 N14 . . . 71.98(9) no
O5 Nd1 N14 . . . 113.55(8) no
N11 Nd1 N14 . . . 84.17(9) no
O2 Nd1 N14 . . . 145.04(8) no
O1 Nd1 N2 . . . 152.52(8) no
O6 Nd1 N2 . . . 25.36(8) no
N12 Nd1 N2 . . . 96.29(9) no
O3 Nd1 N2 . . . 74.45(8) no
N3 Nd1 N2 . . . 68.20(9) no
O5 Nd1 N2 . . . 25.26(8) no
N11 Nd1 N2 . . . 111.17(9) no
O2 Nd1 N2 . . . 83.48(8) no
N14 Nd1 N2 . . . 131.43(8) no
O1 Nd1 N1 . . . 75.04(8) no
O6 Nd1 N1 . . . 70.33(8) no
N12 Nd1 N1 . . . 94.40(9) no
O3 Nd1 N1 . . . 24.43(8) no
N3 Nd1 N1 . . . 144.19(9) no
O5 Nd1 N1 . . . 83.67(8) no
N11 Nd1 N1 . . . 108.54(9) no
O2 Nd1 N1 . . . 24.84(8) no
N14 Nd1 N1 . . . 142.91(8) no
N2 Nd1 N1 . . . 77.51(8) no
C30 Fe1 C29 2_666 . . 89.97(14) no
C30 Fe1 C19 2_666 . . 89.57(13) no
C29 Fe1 C19 . . . 88.30(14) no
C30 Fe1 N9 2_666 . . 93.23(13) no
C29 Fe1 N9 . . . 176.44(13) no
C19 Fe1 N9 . . . 90.16(13) no
C30 Fe1 N7 2_666 . . 90.62(12) no
C29 Fe1 N7 . . . 91.48(13) no
C19 Fe1 N7 . . . 179.71(14) no
N9 Fe1 N7 . . . 90.04(12) no
C30 Fe1 N4 2_666 . . 178.72(13) no
C29 Fe1 N4 . . . 89.46(13) no
C19 Fe1 N4 . . . 91.56(13) no
N9 Fe1 N4 . . . 87.37(12) no
N7 Fe1 N4 . . . 88.25(11) no
O1 P1 C1 . . . 113.36(15) no
O1 P1 C13 . . . 109.76(15) no
C1 P1 C13 . . . 106.71(16) no
O1 P1 C7 . . . 109.73(15) no
C1 P1 C7 . . . 108.60(16) no
C13 P1 C7 . . . 108.54(15) no
P1 O1 Nd1 . . . 158.37(15) no
N1 O2 Nd1 . . . 94.13(18) no
N1 O3 Nd1 . . . 99.7(2) no
N2 O5 Nd1 . . . 94.19(17) no
N2 O6 Nd1 . . . 97.26(18) no
O4 N1 O3 . . . 121.8(3) no
O4 N1 O2 . . . 121.3(3) no
O3 N1 O2 . . . 116.9(3) no
O4 N1 Nd1 . . . 176.8(3) no
O3 N1 Nd1 . . . 55.87(17) no
O2 N1 Nd1 . . . 61.03(16) no
O7 N2 O5 . . . 121.9(3) no
O7 N2 O6 . . . 120.6(3) no
O5 N2 O6 . . . 117.5(3) no
O7 N2 Nd1 . . . 172.8(2) no
O5 N2 Nd1 . . . 60.55(15) no
O6 N2 Nd1 . . . 57.38(15) no
C19 N3 Nd1 . . . 162.3(3) no
C22 N4 N5 . . . 107.2(3) no
C22 N4 Fe1 . . . 133.2(3) no
N5 N4 Fe1 . . . 119.6(2) no
C20 N5 N4 . . . 109.1(3) no
C20 N5 B1 . . . 132.5(3) no
N4 N5 B1 . . . 118.3(3) no
C25 N6 N7 . . . 109.2(3) no
C25 N6 B1 . . . 131.7(3) no
N7 N6 B1 . . . 118.9(3) no
C23 N7 N6 . . . 107.0(3) no
C23 N7 Fe1 . . . 133.7(2) no
N6 N7 Fe1 . . . 119.3(2) no
C28 N8 N9 . . . 109.4(3) no
C28 N8 B1 . . . 130.8(3) no
N9 N8 B1 . . . 119.5(3) no
C26 N9 N8 . . . 106.8(3) no
C26 N9 Fe1 . . . 133.7(2) no
N8 N9 Fe1 . . . 118.8(2) no
C30 N11 Nd1 . . . 161.9(3) no
C31 N12 C33 . . . 106.3(3) no
C31 N12 Nd1 . . . 119.7(2) no
C33 N12 Nd1 . . . 133.2(2) no
C31 N13 C32 . . . 107.8(3) no
C31 N13 H13 . . . 125.(4) no
C32 N13 H13 . . . 127.(4) no
C35 N14 C34 . . . 117.3(3) no
C35 N14 Nd1 . . . 123.5(2) no
C34 N14 Nd1 . . . 118.5(2) no
C2 C1 C6 . . . 119.5(3) no
C2 C1 P1 . . . 120.5(3) no
C6 C1 P1 . . . 119.7(3) no
C1 C2 C3 . . . 119.5(3) no
C1 C2 H2 . . . 120.20 no
C3 C2 H2 . . . 120.20 no
C4 C3 C2 . . . 120.6(4) no
C4 C3 H3 . . . 119.70 no
C2 C3 H3 . . . 119.70 no
C3 C4 C5 . . . 119.8(4) no
C3 C4 H4 . . . 120.10 no
C5 C4 H4 . . . 120.10 no
C6 C5 C4 . . . 119.9(4) no
C6 C5 H5 . . . 120.00 no
C4 C5 H5 . . . 120.00 no
C5 C6 C1 . . . 120.6(3) no
C5 C6 H6 . . . 119.70 no
C1 C6 H6 . . . 119.70 no
C12 C7 C8 . . . 119.1(3) no
C12 C7 P1 . . . 122.7(3) no
C8 C7 P1 . . . 118.1(3) no
C9 C8 C7 . . . 120.2(3) no
C9 C8 H8 . . . 119.90 no
C7 C8 H8 . . . 119.90 no
C10 C9 C8 . . . 120.2(3) no
C10 C9 H9 . . . 119.90 no
C8 C9 H9 . . . 119.90 no
C11 C10 C9 . . . 119.6(3) no
C11 C10 H10 . . . 120.20 no
C9 C10 H10 . . . 120.20 no
C10 C11 C12 . . . 120.5(4) no
C10 C11 H11 . . . 119.80 no
C12 C11 H11 . . . 119.80 no
C7 C12 C11 . . . 120.3(3) no
C7 C12 H12 . . . 119.80 no
C11 C12 H12 . . . 119.80 no
C18 C13 C14 . . . 119.6(3) no
C18 C13 P1 . . . 122.1(3) no
C14 C13 P1 . . . 118.3(3) no
C15 C14 C13 . . . 120.1(3) no
C15 C14 H14 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
C16 C15 C14 . . . 120.1(4) no
C16 C15 H15 . . . 119.90 no
C14 C15 H15 . . . 119.90 no
C15 C16 C17 . . . 119.9(3) no
C15 C16 H16 . . . 120.00 no
C17 C16 H16 . . . 120.00 no
C18 C17 C16 . . . 120.3(3) no
C18 C17 H17 . . . 119.80 no
C16 C17 H17 . . . 119.80 no
C17 C18 C13 . . . 119.9(3) no
C17 C18 H18 . . . 120.00 no
C13 C18 H18 . . . 120.00 no
N3 C19 Fe1 . . . 176.1(3) no
N5 C20 C21 . . . 108.9(3) no
N5 C20 H20 . . . 125.60 no
C21 C20 H20 . . . 125.60 no
C20 C21 C22 . . . 105.2(3) no
C20 C21 H21 . . . 127.40 no
C22 C21 H21 . . . 127.40 no
N4 C22 C21 . . . 109.5(3) no
N4 C22 H22 . . . 125.20 no
C21 C22 H22 . . . 125.20 no
N7 C23 C24 . . . 110.2(3) no
N7 C23 H23 . . . 124.90 no
C24 C23 H23 . . . 124.90 no
C25 C24 C23 . . . 104.9(3) no
C25 C24 H24 . . . 127.60 no
C23 C24 H24 . . . 127.60 no
N6 C25 C24 . . . 108.7(3) no
N6 C25 H25 . . . 125.70 no
C24 C25 H25 . . . 125.70 no
N9 C26 C27 . . . 110.1(3) no
N9 C26 H26 . . . 125.00 no
C27 C26 H26 . . . 125.00 no
C28 C27 C26 . . . 105.4(3) no
C28 C27 H27 . . . 127.30 no
C26 C27 H27 . . . 127.30 no
N8 C28 C27 . . . 108.3(3) no
N8 C28 H28 . . . 125.80 no
C27 C28 H28 . . . 125.80 no
N10 C29 Fe1 . . . 176.8(3) no
N11 C30 Fe1 . . 2_666 177.2(3) no
N12 C31 N13 . . . 110.6(3) no
N12 C31 C34 . . . 122.5(3) no
N13 C31 C34 . . . 126.9(3) no
C33 C32 N13 . . . 105.9(3) no
C33 C32 H32 . . . 127.00 no
N13 C32 H32 . . . 127.00 no
C32 C33 N12 . . . 109.3(3) no
C32 C33 H33 . . . 125.30 no
N12 C33 H33 . . . 125.30 no
N14 C34 C38 . . . 122.0(3) no
N14 C34 C31 . . . 114.4(3) no
C38 C34 C31 . . . 123.6(3) no
N14 C35 C36 . . . 123.5(3) no
N14 C35 H35 . . . 118.30 no
C36 C35 H35 . . . 118.30 no
C37 C36 C35 . . . 118.7(4) no
C37 C36 H36 . . . 120.70 no
C35 C36 H36 . . . 120.70 no
C36 C37 C38 . . . 119.2(3) no
C36 C37 H37 . . . 120.40 no
C38 C37 H37 . . . 120.40 no
C37 C38 C34 . . . 119.2(3) no
C37 C38 H38 . . . 120.40 no
C34 C38 H38 . . . 120.40 no
N6 B1 N8 . . . 108.5(3) no
N6 B1 N5 . . . 106.6(3) no
N8 B1 N5 . . . 105.6(3) no
N6 B1 H1 . . . 112.(2) no
N8 B1 H1 . . . 113.(2) no
N5 B1 H1 . . . 111.(2) no
N15 C39 C40 . . . 176.9(6) no
C39 C40 H . . . 109.50 no
C39 C40 HA . . . 109.50 no
H C40 HA . . . 109.50 no
C39 C40 HB . . . 109.50 no
H C40 HB . . . 109.50 no
HA C40 HB . . . 109.50 no
Nd1 Fe1 Nd1 2_666 . . 96.96(1) no
Fe1 Nd1 Fe1 . . 2_666 83.04(1) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 P1 O1 Nd1 . . . . 23.0(5) no
C13 P1 O1 Nd1 . . . . 142.2(4) no
C7 P1 O1 Nd1 . . . . -98.6(4) no
Nd1 O3 N1 O4 . . . . 177.4(3) no
Nd1 O3 N1 O2 . . . . -1.5(3) no
Nd1 O2 N1 O4 . . . . -177.4(3) no
Nd1 O2 N1 O3 . . . . 1.4(3) no
Nd1 O5 N2 O7 . . . . 172.1(3) no
Nd1 O5 N2 O6 . . . . -7.5(3) no
Nd1 O6 N2 O7 . . . . -171.8(3) no
Nd1 O6 N2 O5 . . . . 7.7(3) no
C22 N4 N5 C20 . . . . 0.3(4) no
Fe1 N4 N5 C20 . . . . -179.0(2) no
C22 N4 N5 B1 . . . . -176.6(3) no
Fe1 N4 N5 B1 . . . . 4.1(4) no
C25 N6 N7 C23 . . . . -0.4(4) no
B1 N6 N7 C23 . . . . -176.5(3) no
C25 N6 N7 Fe1 . . . . 179.3(2) no
B1 N6 N7 Fe1 . . . . 3.2(4) no
C28 N8 N9 C26 . . . . 0.4(4) no
B1 N8 N9 C26 . . . . 174.9(3) no
C28 N8 N9 Fe1 . . . . -171.7(2) no
B1 N8 N9 Fe1 . . . . 2.9(4) no
O1 P1 C1 C2 . . . . -81.7(3) no
C13 P1 C1 C2 . . . . 157.3(3) no
C7 P1 C1 C2 . . . . 40.5(3) no
O1 P1 C1 C6 . . . . 92.3(3) no
C13 P1 C1 C6 . . . . -28.6(3) no
C7 P1 C1 C6 . . . . -145.5(3) no
C6 C1 C2 C3 . . . . 1.8(5) no
P1 C1 C2 C3 . . . . 175.9(3) no
C1 C2 C3 C4 . . . . 0.1(5) no
C2 C3 C4 C5 . . . . -1.7(6) no
C3 C4 C5 C6 . . . . 1.3(6) no
C4 C5 C6 C1 . . . . 0.6(6) no
C2 C1 C6 C5 . . . . -2.2(5) no
P1 C1 C6 C5 . . . . -176.3(3) no
O1 P1 C7 C12 . . . . 157.3(3) no
C1 P1 C7 C12 . . . . 32.9(4) no
C13 P1 C7 C12 . . . . -82.8(3) no
O1 P1 C7 C8 . . . . -25.4(3) no
C1 P1 C7 C8 . . . . -149.8(3) no
C13 P1 C7 C8 . . . . 94.5(3) no
C12 C7 C8 C9 . . . . -0.1(5) no
P1 C7 C8 C9 . . . . -177.5(3) no
C7 C8 C9 C10 . . . . -1.3(5) no
C8 C9 C10 C11 . . . . 1.6(6) no
C9 C10 C11 C12 . . . . -0.6(6) no
C8 C7 C12 C11 . . . . 1.1(6) no
P1 C7 C12 C11 . . . . 178.4(3) no
C10 C11 C12 C7 . . . . -0.7(6) no
O1 P1 C13 C18 . . . . -171.5(3) no
C1 P1 C13 C18 . . . . -48.3(3) no
C7 P1 C13 C18 . . . . 68.6(3) no
O1 P1 C13 C14 . . . . 7.7(3) no
C1 P1 C13 C14 . . . . 130.9(3) no
C7 P1 C13 C14 . . . . -112.2(3) no
C18 C13 C14 C15 . . . . 1.3(5) no
P1 C13 C14 C15 . . . . -178.0(3) no
C13 C14 C15 C16 . . . . 0.2(5) no
C14 C15 C16 C17 . . . . -1.2(5) no
C15 C16 C17 C18 . . . . 0.9(5) no
C16 C17 C18 C13 . . . . 0.6(5) no
C14 C13 C18 C17 . . . . -1.6(5) no
P1 C13 C18 C17 . . . . 177.6(3) no
N4 N5 C20 C21 . . . . -0.6(4) no
B1 N5 C20 C21 . . . . 175.7(3) no
N5 C20 C21 C22 . . . . 0.6(4) no
N5 N4 C22 C21 . . . . 0.1(4) no
Fe1 N4 C22 C21 . . . . 179.3(2) no
C20 C21 C22 N4 . . . . -0.5(4) no
N6 N7 C23 C24 . . . . 0.0(4) no
Fe1 N7 C23 C24 . . . . -179.7(2) no
N7 C23 C24 C25 . . . . 0.4(4) no
N7 N6 C25 C24 . . . . 0.7(4) no
B1 N6 C25 C24 . . . . 176.1(3) no
C23 C24 C25 N6 . . . . -0.7(4) no
N8 N9 C26 C27 . . . . -0.8(4) no
Fe1 N9 C26 C27 . . . . 169.6(3) no
N9 C26 C27 C28 . . . . 0.8(4) no
N9 N8 C28 C27 . . . . 0.1(4) no
B1 N8 C28 C27 . . . . -173.6(4) no
C26 C27 C28 N8 . . . . -0.6(4) no
C33 N12 C31 N13 . . . . -0.2(4) no
Nd1 N12 C31 N13 . . . . 170.9(2) no
C33 N12 C31 C34 . . . . -179.7(3) no
Nd1 N12 C31 C34 . . . . -8.5(4) no
C32 N13 C31 N12 . . . . 0.2(4) no
C32 N13 C31 C34 . . . . 179.6(3) no
C31 N13 C32 C33 . . . . 0.0(4) no
N13 C32 C33 N12 . . . . -0.1(4) no
C31 N12 C33 C32 . . . . 0.2(4) no
Nd1 N12 C33 C32 . . . . -169.3(3) no
C35 N14 C34 C38 . . . . -0.7(5) no
Nd1 N14 C34 C38 . . . . -171.6(3) no
C35 N14 C34 C31 . . . . 179.3(3) no
Nd1 N14 C34 C31 . . . . 8.4(4) no
N12 C31 C34 N14 . . . . -0.3(5) no
N13 C31 C34 N14 . . . . -179.7(3) no
N12 C31 C34 C38 . . . . 179.7(3) no
N13 C31 C34 C38 . . . . 0.3(6) no
C34 N14 C35 C36 . . . . -2.1(5) no
Nd1 N14 C35 C36 . . . . 168.3(3) no
N14 C35 C36 C37 . . . . 3.1(6) no
C35 C36 C37 C38 . . . . -1.3(6) no
C36 C37 C38 C34 . . . . -1.2(5) no
N14 C34 C38 C37 . . . . 2.3(5) no
C31 C34 C38 C37 . . . . -177.7(3) no
C25 N6 B1 N8 . . . . 127.6(4) no
N7 N6 B1 N8 . . . . -57.4(4) no
C25 N6 B1 N5 . . . . -119.2(4) no
N7 N6 B1 N5 . . . . 55.9(4) no
C28 N8 B1 N6 . . . . -132.8(4) no
N9 N8 B1 N6 . . . . 54.0(4) no
C28 N8 B1 N5 . . . . 113.3(4) no
N9 N8 B1 N5 . . . . -60.0(4) no
C20 N5 B1 N6 . . . . 124.0(4) no
N4 N5 B1 N6 . . . . -60.0(4) no
C20 N5 B1 N8 . . . . -120.8(4) no
N4 N5 B1 N8 . . . . 55.3(4) no
_exptl_crystal_colour            red
_exptl_crystal_description       plate
_diffrn_ambient_temperature      100(2)
_chemical_formula_moiety         'C76 H64 B2 Nd2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_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_FeTbP_201119
_database_code_depnum_ccdc_archive 'CCDC 1969473'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H64 B2 Nd2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H70 B2 Fe2 N30 O14 P2 Tb2'
_chemical_formula_weight         2188.76

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'
Tb Tb -0.1723 4.1537 '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                   9.4572(5)
_cell_length_b                   14.5851(6)
_cell_length_c                   17.0304(8)
_cell_angle_alpha                89.827(2)
_cell_angle_beta                 83.421(2)
_cell_angle_gamma                71.103(2)
_cell_volume                     2206.38(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.022
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67864
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0277
_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         2.293
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_full        25.097
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7840
_reflns_number_gt                7572
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+2.8073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7840
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.845
_refine_ls_shift/su_max          0.016
_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
Tb1 Tb 0.61208(2) 0.43830(2) 0.26134(2) 0.00948(4) Uani 1 1 d . . . . .
Fe1 Fe 0.21036(3) 0.72542(2) 0.45876(2) 0.01046(6) Uani 1 1 d . . . . .
P1 P 0.72872(5) 0.18460(3) 0.17584(3) 0.01255(10) Uani 1 1 d . . . . .
O1 O 0.68620(15) 0.27546(9) 0.22712(8) 0.0169(3) Uani 1 1 d . . . . .
O2 O 0.89149(16) 0.38489(11) 0.20425(9) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.72663(15) 0.43726(11) 0.12334(8) 0.0221(3) Uani 1 1 d . . . . .
O4 O 0.9645(2) 0.39328(18) 0.07933(11) 0.0535(6) Uani 1 1 d . . . . .
O5 O 0.52638(16) 0.60722(10) 0.21037(8) 0.0196(3) Uani 1 1 d . . . . .
O6 O 0.72635(16) 0.56493(10) 0.26954(9) 0.0211(3) Uani 1 1 d . . . . .
O7 O 0.63160(18) 0.71469(10) 0.23606(10) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.86305(19) 0.40450(13) 0.13459(11) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.62759(19) 0.63130(12) 0.23829(10) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.45629(19) 0.55432(12) 0.36831(10) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.17131(18) 0.79303(11) 0.35797(9) 0.0151(3) Uani 1 1 d . . . . .
N5 N 0.02666(19) 0.83762(12) 0.34333(10) 0.0181(4) Uani 1 1 d . . . . .
N6 N -0.08494(18) 0.87162(11) 0.48283(10) 0.0162(3) Uani 1 1 d . . . . .
N7 N 0.04833(17) 0.83551(11) 0.51368(9) 0.0137(3) Uani 1 1 d . . . . .
N8 N -0.07133(18) 0.71883(12) 0.41272(10) 0.0168(3) Uani 1 1 d . . . . .
N9 N 0.06085(18) 0.66354(11) 0.43820(9) 0.0148(3) Uani 1 1 d . . . . .
N10 N 0.4467(2) 0.82608(13) 0.47611(11) 0.0251(4) Uani 1 1 d . . . . .
N11 N 0.72793(18) 0.37042(12) 0.38148(10) 0.0167(3) Uani 1 1 d . . . . .
N12 N 0.41697(18) 0.45100(12) 0.17437(10) 0.0166(3) Uani 1 1 d . . . . .
N13 N 0.2262(2) 0.41575(15) 0.13545(11) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.151(3) 0.3945(19) 0.1380(16) 0.032(7) Uiso 1 1 d . . . . .
N14 N 0.39652(17) 0.37652(11) 0.32006(9) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.6503(2) 0.20372(13) 0.08362(11) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.7202(3) 0.23903(15) 0.01924(12) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.812854 0.250140 0.022869 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6530(3) 0.25769(16) -0.05003(13) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.700219 0.281692 -0.093865 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5188(3) 0.24185(18) -0.05594(14) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.475177 0.253700 -0.104060 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4472(3) 0.20872(19) 0.00793(15) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.353713 0.198928 0.003998 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5124(2) 0.18988(16) 0.07766(13) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.463058 0.167451 0.121615 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9308(2) 0.13354(14) 0.15538(12) 0.0159(4) Uani 1 1 d . . . . .
C8 C 1.0181(2) 0.15290(15) 0.20945(12) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.971014 0.194109 0.254628 0.025 Uiso 1 1 calc R U . . .
C9 C 1.1737(2) 0.11216(16) 0.19756(14) 0.0266(5) Uani 1 1 d . . . . .
H9 H 1.232874 0.124818 0.234975 0.032 Uiso 1 1 calc R U . . .
C10 C 1.2426(2) 0.05330(16) 0.13147(14) 0.0246(5) Uani 1 1 d . . . . .
H10 H 1.349270 0.026417 0.123073 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1578(3) 0.03345(18) 0.07783(14) 0.0312(5) Uani 1 1 d . . . . .
H11 H 1.205736 -0.007401 0.032564 0.037 Uiso 1 1 calc R U . . .
C12 C 1.0021(2) 0.07294(18) 0.08961(14) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.943703 0.058535 0.052558 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6591(2) 0.09643(13) 0.22663(12) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.5984(2) 0.11551(15) 0.30541(13) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.597971 0.172911 0.331784 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5381(3) 0.05104(17) 0.34598(14) 0.0290(5) Uani 1 1 d . . . . .
H15 H 0.496062 0.064450 0.399765 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5398(2) -0.03281(17) 0.30726(15) 0.0292(5) Uani 1 1 d . . . . .
H16 H 0.497302 -0.076479 0.334383 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6030(3) -0.05325(15) 0.22953(15) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.605015 -0.111409 0.203749 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6636(2) 0.01050(15) 0.18873(13) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.707899 -0.004173 0.135387 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3678(2) 0.61787(13) 0.40477(11) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.0274(3) 0.87840(15) 0.27260(13) 0.0260(5) Uani 1 1 d . . . . .
H20 H -0.059216 0.913778 0.248778 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1739(3) 0.86051(16) 0.24042(12) 0.0282(5) Uani 1 1 d . . . . .
H21 H 0.208486 0.880535 0.190835 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2612(3) 0.80682(14) 0.29572(12) 0.0208(4) Uani 1 1 d . . . . .
H22 H 0.368107 0.783548 0.290133 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0362(2) 0.88876(14) 0.57951(12) 0.0181(4) Uani 1 1 d . . . . .
H23 H 0.112736 0.879569 0.613197 0.022 Uiso 1 1 calc R U . . .
C24 C -0.1046(2) 0.95941(15) 0.59131(13) 0.0231(4) Uani 1 1 d . . . . .
H24 H -0.142656 1.006629 0.633466 0.028 Uiso 1 1 calc R U . . .
C25 C -0.1772(2) 0.94644(14) 0.52907(13) 0.0215(4) Uani 1 1 d . . . . .
H25 H -0.276362 0.984149 0.520159 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0654(2) 0.57096(14) 0.43219(12) 0.0199(4) Uani 1 1 d . . . . .
H26 H 0.144785 0.516677 0.446196 0.024 Uiso 1 1 calc R U . . .
C27 C -0.0627(3) 0.56592(16) 0.40254(13) 0.0262(5) Uani 1 1 d . . . . .
H27 H -0.087760 0.509376 0.392456 0.031 Uiso 1 1 calc R U . . .
C28 C -0.1456(3) 0.66066(16) 0.39092(13) 0.0245(5) Uani 1 1 d . . . . .
H28 H -0.240063 0.681457 0.370744 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3596(2) 0.78711(14) 0.47145(11) 0.0157(4) Uani 1 1 d . . . . .
C30 C 0.7508(2) 0.33696(13) 0.44221(11) 0.0134(4) Uani 1 1 d . . . . .
C31 C 0.3111(2) 0.41122(14) 0.19462(12) 0.0162(4) Uani 1 1 d . . . . .
C32 C 0.2816(3) 0.46152(19) 0.07356(14) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.245267 0.474956 0.023609 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3997(2) 0.48341(16) 0.09934(12) 0.0223(4) Uani 1 1 d . . . . .
H33 H 0.459718 0.515772 0.069921 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2951(2) 0.37044(13) 0.27199(12) 0.0150(4) Uani 1 1 d . . . . .
C35 C 0.3867(2) 0.33983(15) 0.39162(12) 0.0216(4) Uani 1 1 d . . . . .
H35 H 0.454659 0.345857 0.426703 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2854(3) 0.29407(17) 0.41796(14) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.287252 0.266015 0.468400 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1820(3) 0.28998(17) 0.36970(15) 0.0307(5) Uani 1 1 d . . . . .
H37 H 0.108476 0.260291 0.386654 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1851(2) 0.32915(15) 0.29638(14) 0.0234(5) Uani 1 1 d . . . . .
H38 H 0.112363 0.327987 0.262601 0.028 Uiso 1 1 calc R U . . .
B1 B -0.1017(3) 0.82818(16) 0.40351(14) 0.0190(5) Uani 1 1 d . . . . .
H1 H -0.212(3) 0.8641(17) 0.3833(14) 0.022(6) Uiso 1 1 d . . . . .
N15 N 0.1056(4) 0.1966(3) 0.9133(2) 0.0844(11) Uani 1 1 d . . . . .
C39 C 0.0587(4) 0.2592(3) 0.8734(2) 0.0571(9) Uani 1 1 d . . . . .
C40 C -0.0031(4) 0.3352(2) 0.8192(3) 0.0770(12) Uani 1 1 d . . . . .
H40A H 0.055778 0.318922 0.766940 0.115 Uiso 1 1 calc R U . . .
H40B H 0.001356 0.397013 0.839222 0.115 Uiso 1 1 calc R U . . .
H40C H -0.108045 0.340866 0.814934 0.115 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
Tb1 O1 2.3039(13) . ?
Tb1 O6 2.4347(14) . ?
Tb1 N12 2.4569(16) . ?
Tb1 O3 2.4705(14) . ?
Tb1 O5 2.5170(13) . ?
Tb1 N3 2.4783(16) . ?
Tb1 N11 2.4831(16) . ?
Tb1 O2 2.5724(15) . ?
Tb1 N14 2.5855(16) . ?
Tb1 N2 2.8892(16) . ?
Fe1 C30 1.9296(19) 2_666 ?
Fe1 C19 1.925(2) . ?
Fe1 C29 1.934(2) . ?
Fe1 N4 1.9884(16) . ?
Fe1 N7 1.9718(16) . ?
Fe1 N9 1.9693(16) . ?
P1 O1 1.5040(13) . ?
P1 C1 1.796(2) . ?
P1 C13 1.8018(19) . ?
P1 C7 1.804(2) . ?
O2 N1 1.258(2) . ?
O3 N1 1.260(2) . ?
O4 N1 1.235(2) . ?
O5 N2 1.260(2) . ?
O6 N2 1.272(2) . ?
O7 N2 1.229(2) . ?
N3 C19 1.152(3) . ?
N4 C22 1.338(3) . ?
N4 N5 1.363(2) . ?
N5 C20 1.342(3) . ?
N5 B1 1.538(3) . ?
N6 C25 1.343(3) . ?
N6 N7 1.365(2) . ?
N6 B1 1.540(3) . ?
N7 C23 1.339(3) . ?
N8 C28 1.341(3) . ?
N8 N9 1.368(2) . ?
N8 B1 1.537(3) . ?
N9 C26 1.341(3) . ?
N10 C29 1.152(3) . ?
N11 C30 1.155(3) . ?
N12 C31 1.324(3) . ?
N12 C33 1.370(3) . ?
N13 C31 1.347(3) . ?
N13 C32 1.388(3) . ?
N13 H13 0.86(3) . ?
N14 C35 1.335(3) . ?
N14 C34 1.354(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C34 1.456(3) . ?
C32 C33 1.374(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.387(3) . ?
C35 C36 1.370(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 H1 1.10(2) . ?
N15 C39 1.137(5) . ?
C39 C40 1.457(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 Tb1 O6 138.29(5) . . ?
O1 Tb1 N12 83.86(5) . . ?
O6 Tb1 N12 121.42(5) . . ?
O1 Tb1 O3 79.02(5) . . ?
O6 Tb1 O3 78.78(5) . . ?
N12 Tb1 O3 72.10(5) . . ?
O1 Tb1 O5 144.90(5) . . ?
O6 Tb1 O5 51.60(5) . . ?
N12 Tb1 O5 70.87(5) . . ?
O3 Tb1 O5 70.40(5) . . ?
O1 Tb1 N3 139.90(5) . . ?
O6 Tb1 N3 73.52(5) . . ?
N12 Tb1 N3 98.57(6) . . ?
O3 Tb1 N3 140.02(5) . . ?
O5 Tb1 N3 69.85(5) . . ?
O1 Tb1 N11 80.57(5) . . ?
O6 Tb1 N11 87.80(5) . . ?
N12 Tb1 N11 148.31(6) . . ?
O3 Tb1 N11 130.62(5) . . ?
O5 Tb1 N11 132.85(5) . . ?
N3 Tb1 N11 76.86(5) . . ?
O1 Tb1 O2 72.19(5) . . ?
O6 Tb1 O2 66.42(5) . . ?
N12 Tb1 O2 120.38(5) . . ?
O3 Tb1 O2 50.45(5) . . ?
O5 Tb1 O2 99.62(5) . . ?
N3 Tb1 O2 134.35(5) . . ?
N11 Tb1 O2 80.55(5) . . ?
O1 Tb1 N14 73.39(5) . . ?
O6 Tb1 N14 145.15(5) . . ?
N12 Tb1 N14 65.16(5) . . ?
O3 Tb1 N14 130.77(5) . . ?
O5 Tb1 N14 114.57(5) . . ?
N3 Tb1 N14 71.63(5) . . ?
N11 Tb1 N14 83.94(5) . . ?
O2 Tb1 N14 144.05(5) . . ?
O1 Tb1 N2 151.89(5) . . ?
O6 Tb1 N2 25.88(5) . . ?
N12 Tb1 N2 96.44(5) . . ?
O3 Tb1 N2 74.42(5) . . ?
O5 Tb1 N2 25.80(5) . . ?
N3 Tb1 N2 68.02(5) . . ?
N11 Tb1 N2 110.17(5) . . ?
O2 Tb1 N2 83.77(5) . . ?
N14 Tb1 N2 132.13(5) . . ?
C30 Fe1 C19 89.36(8) 2_666 . ?
C30 Fe1 C29 89.36(8) 2_666 . ?
C19 Fe1 C29 88.58(8) . . ?
C30 Fe1 N4 178.36(7) 2_666 . ?
C19 Fe1 N4 91.55(7) . . ?
C29 Fe1 N4 89.29(7) . . ?
C30 Fe1 N7 90.83(7) 2_666 . ?
C19 Fe1 N7 179.68(8) . . ?
C29 Fe1 N7 91.68(7) . . ?
N4 Fe1 N7 88.27(6) . . ?
C30 Fe1 N9 94.10(7) 2_666 . ?
C19 Fe1 N9 89.86(7) . . ?
C29 Fe1 N9 176.19(7) . . ?
N4 Fe1 N9 87.28(7) . . ?
N7 Fe1 N9 89.88(7) . . ?
O1 P1 C1 113.24(8) . . ?
O1 P1 C13 109.51(9) . . ?
C1 P1 C13 106.66(9) . . ?
O1 P1 C7 110.24(8) . . ?
C1 P1 C7 108.67(9) . . ?
C13 P1 C7 108.36(9) . . ?
P1 O1 Tb1 159.23(9) . . ?
N1 O2 Tb1 93.64(11) . . ?
N1 O3 Tb1 98.51(11) . . ?
N2 O5 Tb1 93.83(10) . . ?
N2 O6 Tb1 97.44(10) . . ?
O4 N1 O3 121.04(19) . . ?
O4 N1 O2 121.56(18) . . ?
O3 N1 O2 117.40(16) . . ?
O7 N2 O6 121.02(17) . . ?
O7 N2 O5 122.23(17) . . ?
O6 N2 O5 116.75(15) . . ?
O7 N2 Tb1 173.99(14) . . ?
O6 N2 Tb1 56.67(9) . . ?
O5 N2 Tb1 60.37(9) . . ?
C19 N3 Tb1 165.22(15) . . ?
C22 N4 N5 107.16(16) . . ?
C22 N4 Fe1 133.31(14) . . ?
N5 N4 Fe1 119.52(12) . . ?
C20 N5 N4 109.20(18) . . ?
C20 N5 B1 132.27(18) . . ?
N4 N5 B1 118.39(15) . . ?
C25 N6 N7 109.29(17) . . ?
C25 N6 B1 131.83(17) . . ?
N7 N6 B1 118.75(15) . . ?
C23 N7 N6 106.76(16) . . ?
C23 N7 Fe1 133.74(14) . . ?
N6 N7 Fe1 119.50(12) . . ?
C28 N8 N9 109.20(16) . . ?
C28 N8 B1 131.05(17) . . ?
N9 N8 B1 119.22(16) . . ?
C26 N9 N8 106.67(16) . . ?
C26 N9 Fe1 133.46(14) . . ?
N8 N9 Fe1 119.07(12) . . ?
C30 N11 Tb1 164.79(15) . . ?
C31 N12 C33 107.04(17) . . ?
C31 N12 Tb1 119.76(13) . . ?
C33 N12 Tb1 132.73(14) . . ?
C31 N13 C32 107.35(19) . . ?
C31 N13 H13 124.2(18) . . ?
C32 N13 H13 128.4(18) . . ?
C35 N14 C34 116.86(17) . . ?
C35 N14 Tb1 124.80(13) . . ?
C34 N14 Tb1 117.90(12) . . ?
C2 C1 C6 119.38(19) . . ?
C2 C1 P1 120.71(16) . . ?
C6 C1 P1 119.75(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 118.95(19) . . ?
C12 C7 P1 122.74(16) . . ?
C8 C7 P1 118.26(15) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.4(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 119.60(19) . . ?
C18 C13 P1 121.80(16) . . ?
C14 C13 P1 118.60(15) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N3 C19 Fe1 175.43(17) . . ?
N5 C20 C21 108.7(2) . . ?
N5 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
C20 C21 C22 105.47(19) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 H21 127.3 . . ?
N4 C22 C21 109.5(2) . . ?
N4 C22 H22 125.3 . . ?
C21 C22 H22 125.3 . . ?
N7 C23 C24 109.98(18) . . ?
N7 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
C25 C24 C23 105.27(18) . . ?
C25 C24 H24 127.4 . . ?
C23 C24 H24 127.4 . . ?
N6 C25 C24 108.70(18) . . ?
N6 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
N9 C26 C27 110.17(18) . . ?
N9 C26 H26 124.9 . . ?
C27 C26 H26 124.9 . . ?
C28 C27 C26 105.02(18) . . ?
C28 C27 H27 127.5 . . ?
C26 C27 H27 127.5 . . ?
N8 C28 C27 108.94(19) . . ?
N8 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
N10 C29 Fe1 177.02(18) . . ?
N11 C30 Fe1 176.99(17) . 2_666 ?
N12 C31 N13 110.78(18) . . ?
N12 C31 C34 121.67(17) . . ?
N13 C31 C34 127.55(18) . . ?
C33 C32 N13 105.9(2) . . ?
C33 C32 H32 127.1 . . ?
N13 C32 H32 127.1 . . ?
C32 C33 N12 108.9(2) . . ?
C32 C33 H33 125.5 . . ?
N12 C33 H33 125.5 . . ?
N14 C34 C38 121.51(18) . . ?
N14 C34 C31 114.61(17) . . ?
C38 C34 C31 123.87(18) . . ?
N14 C35 C36 124.5(2) . . ?
N14 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
C37 C36 C35 118.1(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 119.5(2) . . ?
C37 C38 H38 120.2 . . ?
C34 C38 H38 120.2 . . ?
N8 B1 N6 108.09(16) . . ?
N8 B1 N5 106.04(16) . . ?
N6 B1 N5 106.72(16) . . ?
N8 B1 H1 111.9(12) . . ?
N6 B1 H1 112.6(12) . . ?
N5 B1 H1 111.1(12) . . ?
N15 C39 C40 176.6(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 Tb1 -24.7(3) . . . . ?
C13 P1 O1 Tb1 -143.6(2) . . . . ?
C7 P1 O1 Tb1 97.3(2) . . . . ?
Tb1 O3 N1 O4 -178.66(19) . . . . ?
Tb1 O3 N1 O2 0.52(19) . . . . ?
Tb1 O2 N1 O4 178.7(2) . . . . ?
Tb1 O2 N1 O3 -0.49(18) . . . . ?
Tb1 O6 N2 O7 173.44(16) . . . . ?
Tb1 O6 N2 O5 -6.30(17) . . . . ?
Tb1 O5 N2 O7 -173.68(16) . . . . ?
Tb1 O5 N2 O6 6.05(16) . . . . ?
C22 N4 N5 C20 0.1(2) . . . . ?
Fe1 N4 N5 C20 179.78(13) . . . . ?
C22 N4 N5 B1 176.43(17) . . . . ?
Fe1 N4 N5 B1 -3.9(2) . . . . ?
C25 N6 N7 C23 0.3(2) . . . . ?
B1 N6 N7 C23 176.59(17) . . . . ?
C25 N6 N7 Fe1 -179.26(13) . . . . ?
B1 N6 N7 Fe1 -3.0(2) . . . . ?
C28 N8 N9 C26 -0.5(2) . . . . ?
B1 N8 N9 C26 -173.10(17) . . . . ?
C28 N8 N9 Fe1 170.61(14) . . . . ?
B1 N8 N9 Fe1 -2.0(2) . . . . ?
O1 P1 C1 C2 82.63(18) . . . . ?
C13 P1 C1 C2 -156.85(16) . . . . ?
C7 P1 C1 C2 -40.22(19) . . . . ?
O1 P1 C1 C6 -92.75(17) . . . . ?
C13 P1 C1 C6 27.77(19) . . . . ?
C7 P1 C1 C6 144.40(16) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
P1 C1 C2 C3 -176.79(16) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
P1 C1 C6 C5 177.00(18) . . . . ?
O1 P1 C7 C12 -156.27(18) . . . . ?
C1 P1 C7 C12 -31.6(2) . . . . ?
C13 P1 C7 C12 83.9(2) . . . . ?
O1 P1 C7 C8 26.25(18) . . . . ?
C1 P1 C7 C8 150.89(16) . . . . ?
C13 P1 C7 C8 -93.57(17) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
P1 C7 C8 C9 177.60(16) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
P1 C7 C12 C11 -178.19(19) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
O1 P1 C13 C18 170.82(15) . . . . ?
C1 P1 C13 C18 47.93(18) . . . . ?
C7 P1 C13 C18 -68.90(18) . . . . ?
O1 P1 C13 C14 -8.63(18) . . . . ?
C1 P1 C13 C14 -131.52(16) . . . . ?
C7 P1 C13 C14 111.65(16) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
P1 C13 C14 C15 177.53(16) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C14 C13 C18 C17 2.0(3) . . . . ?
P1 C13 C18 C17 -177.39(16) . . . . ?
N4 N5 C20 C21 0.0(2) . . . . ?
B1 N5 C20 C21 -175.7(2) . . . . ?
N5 C20 C21 C22 -0.1(2) . . . . ?
N5 N4 C22 C21 -0.1(2) . . . . ?
Fe1 N4 C22 C21 -179.75(14) . . . . ?
C20 C21 C22 N4 0.1(2) . . . . ?
N6 N7 C23 C24 -0.1(2) . . . . ?
Fe1 N7 C23 C24 179.41(14) . . . . ?
N7 C23 C24 C25 -0.2(2) . . . . ?
N7 N6 C25 C24 -0.4(2) . . . . ?
B1 N6 C25 C24 -176.1(2) . . . . ?
C23 C24 C25 N6 0.4(2) . . . . ?
N8 N9 C26 C27 0.3(2) . . . . ?
Fe1 N9 C26 C27 -168.92(15) . . . . ?
N9 C26 C27 C28 -0.1(2) . . . . ?
N9 N8 C28 C27 0.4(2) . . . . ?
B1 N8 C28 C27 171.9(2) . . . . ?
C26 C27 C28 N8 -0.2(3) . . . . ?
C33 N12 C31 N13 0.5(2) . . . . ?
Tb1 N12 C31 N13 -172.61(13) . . . . ?
C33 N12 C31 C34 -178.97(18) . . . . ?
Tb1 N12 C31 C34 7.9(2) . . . . ?
C32 N13 C31 N12 -0.1(2) . . . . ?
C32 N13 C31 C34 179.3(2) . . . . ?
C31 N13 C32 C33 -0.4(3) . . . . ?
N13 C32 C33 N12 0.6(3) . . . . ?
C31 N12 C33 C32 -0.7(2) . . . . ?
Tb1 N12 C33 C32 171.12(15) . . . . ?
C35 N14 C34 C38 0.8(3) . . . . ?
Tb1 N14 C34 C38 173.53(15) . . . . ?
C35 N14 C34 C31 -179.81(17) . . . . ?
Tb1 N14 C34 C31 -7.1(2) . . . . ?
N12 C31 C34 N14 -0.2(3) . . . . ?
N13 C31 C34 N14 -179.57(19) . . . . ?
N12 C31 C34 C38 179.14(19) . . . . ?
N13 C31 C34 C38 -0.2(3) . . . . ?
C34 N14 C35 C36 2.4(3) . . . . ?
Tb1 N14 C35 C36 -169.77(16) . . . . ?
N14 C35 C36 C37 -3.7(3) . . . . ?
C35 C36 C37 C38 1.6(3) . . . . ?
C36 C37 C38 C34 1.3(3) . . . . ?
N14 C34 C38 C37 -2.6(3) . . . . ?
C31 C34 C38 C37 178.1(2) . . . . ?
C28 N8 B1 N6 134.4(2) . . . . ?
N9 N8 B1 N6 -54.8(2) . . . . ?
C28 N8 B1 N5 -111.4(2) . . . . ?
N9 N8 B1 N5 59.3(2) . . . . ?
C25 N6 B1 N8 -127.0(2) . . . . ?
N7 N6 B1 N8 57.7(2) . . . . ?
C25 N6 B1 N5 119.3(2) . . . . ?
N7 N6 B1 N5 -56.0(2) . . . . ?
C20 N5 B1 N8 120.0(2) . . . . ?
N4 N5 B1 N8 -55.3(2) . . . . ?
C20 N5 B1 N6 -124.9(2) . . . . ?
N4 N5 B1 N6 59.8(2) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_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_FeGdP_201119
_database_code_depnum_ccdc_archive 'CCDC 1969472'
loop_
_audit_author_name
_audit_author_address
'Beatrice Braun-Cula'
;Humboldt Universitat zu Berlin
Germany
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H64 B2 Fe2 Gd2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H70 B2 Fe2 Gd2 N30 O14 P2'
_chemical_formula_weight         2185.42

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'
Gd Gd -0.1653 3.9035 '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                   9.484(5)
_cell_length_b                   14.649(5)
_cell_length_c                   17.116(5)
_cell_angle_alpha                86.042(10)
_cell_angle_beta                 83.56(2)
_cell_angle_gamma                71.12(2)
_cell_volume                     2234.4(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.45

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_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            61580
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13656
_reflns_number_gt                12247
_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 APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+1.4585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13656
_refine_ls_number_parameters     604
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Gd1 Gd 0.54743(2) 0.56209(2) 0.26289(2) 0.01670(3) Uani 1 1 d . . . . .
Fe1 Fe 0.43485(3) 0.27454(2) 0.45885(2) 0.01863(6) Uani 1 1 d . . . . .
P1 P 0.40982(6) 0.81641(4) 0.17718(3) 0.02209(10) Uani 1 1 d . . . . .
O1 O 0.45867(17) 0.72581(10) 0.22815(9) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.77372(19) 0.61343(13) 0.20662(11) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.66017(19) 0.56506(14) 0.12515(10) 0.0383(4) Uani 1 1 d . . . . .
O4 O 0.8517(3) 0.6083(3) 0.08254(15) 0.0931(10) Uani 1 1 d . . . . .
O5 O 0.63177(19) 0.39400(11) 0.21084(9) 0.0349(4) Uani 1 1 d . . . . .
O6 O 0.78758(18) 0.43347(11) 0.27197(11) 0.0380(4) Uani 1 1 d . . . . .
O7 O 0.8416(2) 0.28587(12) 0.23642(13) 0.0509(5) Uani 1 1 d . . . . .
N1 N 0.7634(2) 0.59599(17) 0.13677(13) 0.0388(5) Uani 1 1 d . . . . .
N2 N 0.7552(2) 0.36862(13) 0.23939(11) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.5065(2) 0.44525(13) 0.36898(11) 0.0318(4) Uani 1 1 d . . . . .
N4 N 0.4624(2) 0.20725(12) 0.35878(10) 0.0261(4) Uani 1 1 d . . . . .
N5 N 0.3630(2) 0.16302(13) 0.34410(11) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.2881(2) 0.12884(12) 0.48301(11) 0.0285(4) Uani 1 1 d . . . . .
N7 N 0.38386(19) 0.16480(12) 0.51356(10) 0.0233(3) Uani 1 1 d . . . . .
N8 N 0.1480(2) 0.28067(13) 0.41359(11) 0.0310(4) Uani 1 1 d . . . . .
N9 N 0.2240(2) 0.33585(12) 0.43841(10) 0.0255(3) Uani 1 1 d . . . . .
N10 N 0.7694(2) 0.17523(16) 0.47661(14) 0.0432(5) Uani 1 1 d . . . . .
N11 N 0.5971(2) 0.62968(13) 0.38278(10) 0.0284(4) Uani 1 1 d . . . . .
N12 N 0.3640(2) 0.54918(13) 0.17531(10) 0.0275(4) Uani 1 1 d . . . . .
N13 N 0.1371(3) 0.5841(2) 0.13777(14) 0.0482(6) Uani 1 1 d . U . . .
H13A H 0.035(4) 0.605(2) 0.1395(19) 0.060(10) Uiso 1 1 d . . . . .
N14 N 0.27042(19) 0.62392(12) 0.32032(10) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.3519(3) 0.79746(15) 0.08510(12) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.4568(3) 0.76249(18) 0.02158(14) 0.0390(5) Uani 1 1 d . . . . .
H2 H 0.560054 0.751824 0.025571 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4099(4) 0.7434(2) -0.04742(16) 0.0522(7) Uani 1 1 d . . . . .
H3 H 0.481536 0.719472 -0.090722 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2626(4) 0.7583(2) -0.05402(18) 0.0620(9) Uani 1 1 d . . . . .
H4 H 0.231950 0.745938 -0.102111 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1576(4) 0.7911(3) 0.0085(2) 0.0635(9) Uani 1 1 d . . . . .
H5 H 0.054843 0.800711 0.003893 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2024(3) 0.8102(2) 0.07839(17) 0.0445(6) Uani 1 1 d . . . . .
H6 H 0.130217 0.832204 0.121871 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5590(2) 0.86755(15) 0.15739(12) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.6676(3) 0.84576(17) 0.20971(15) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.663816 0.802922 0.253583 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7811(3) 0.8863(2) 0.19806(18) 0.0464(6) Uani 1 1 d . . . . .
H9 H 0.853724 0.872808 0.234878 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7898(3) 0.94646(19) 0.13302(17) 0.0431(6) Uani 1 1 d . . . . .
H10 H 0.870617 0.972035 0.124108 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6828(4) 0.9690(2) 0.08184(17) 0.0517(7) Uani 1 1 d . . . . .
H11 H 0.687904 1.011440 0.037834 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5667(3) 0.9304(2) 0.09363(17) 0.0496(7) Uani 1 1 d . . . . .
H12 H 0.491712 0.946940 0.057947 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2529(2) 0.90401(14) 0.22727(13) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.2112(3) 0.88535(18) 0.30532(15) 0.0372(5) Uani 1 1 d . . . . .
H14 H 0.267505 0.828144 0.331644 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0878(3) 0.9497(2) 0.34527(18) 0.0499(7) Uani 1 1 d . . . . .
H15 H 0.059244 0.936555 0.398760 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0067(3) 1.0328(2) 0.30716(19) 0.0494(7) Uani 1 1 d . . . . .
H16 H -0.078893 1.076336 0.334261 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0488(3) 1.05324(18) 0.23017(19) 0.0474(7) Uani 1 1 d . . . . .
H17 H -0.006865 1.111294 0.204673 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1722(3) 0.98955(16) 0.18955(15) 0.0363(5) Uani 1 1 d . . . . .
H18 H 0.201533 1.003977 0.136469 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4827(2) 0.38190(14) 0.40505(11) 0.0240(4) Uani 1 1 d . . . . .
C20 C 0.4033(3) 0.12250(19) 0.27391(15) 0.0452(7) Uani 1 1 d . . . . .
H20 H 0.352081 0.087229 0.250279 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5310(4) 0.14048(19) 0.24193(15) 0.0489(7) Uani 1 1 d . . . . .
H21 H 0.585197 0.120636 0.192551 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5647(3) 0.19368(16) 0.29672(13) 0.0359(5) Uani 1 1 d . . . . .
H22 H 0.647946 0.216990 0.291002 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4248(3) 0.11237(16) 0.57925(13) 0.0316(5) Uani 1 1 d . . . . .
H23 H 0.491570 0.122072 0.612839 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3558(3) 0.04205(17) 0.59105(16) 0.0415(6) Uani 1 1 d . . . . .
H24 H 0.365090 -0.004759 0.633086 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2711(3) 0.05440(16) 0.52909(16) 0.0375(5) Uani 1 1 d . . . . .
H25 H 0.210355 0.016520 0.520150 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1355(3) 0.42758(16) 0.43260(14) 0.0340(5) Uani 1 1 d . . . . .
H26 H 0.160356 0.481817 0.446424 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0032(3) 0.43239(19) 0.40375(17) 0.0452(6) Uani 1 1 d . . . . .
H27 H -0.078634 0.488502 0.394036 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0158(3) 0.3379(2) 0.39214(17) 0.0436(6) Uani 1 1 d . . . . .
H28 H -0.057455 0.316698 0.372164 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6445(2) 0.21371(15) 0.47170(12) 0.0272(4) Uani 1 1 d . . . . .
C30 C 0.5873(2) 0.66310(14) 0.44277(11) 0.0220(4) Uani 1 1 d . . . . .
C31 C 0.2196(2) 0.58818(16) 0.19553(13) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.2405(4) 0.5376(3) 0.0750(2) 0.0619(9) Uani 1 1 d . U . . .
H32 H 0.217944 0.523799 0.025281 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3813(3) 0.5165(2) 0.10101(14) 0.0389(5) Uani 1 1 d . U . . .
H33 H 0.473882 0.484708 0.072064 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1649(2) 0.62820(15) 0.27264(13) 0.0262(4) Uani 1 1 d . . . . .
C35 C 0.2226(3) 0.66094(18) 0.39135(14) 0.0381(5) Uani 1 1 d . . . . .
H35 H 0.296012 0.655596 0.426371 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0791(3) 0.7050(2) 0.41715(19) 0.0517(7) Uani 1 1 d . . . . .
H36 H 0.052704 0.733949 0.466973 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0251(4) 0.7069(2) 0.3705(2) 0.0548(7) Uani 1 1 d . . . . .
H37 H -0.128033 0.735534 0.387553 0.066 Uiso 1 1 calc R U . . .
C38 C 0.0157(3) 0.66772(18) 0.29826(16) 0.0388(5) Uani 1 1 d . . . . .
H38 H -0.058773 0.667678 0.265523 0.047 Uiso 1 1 calc R U . . .
B1 B 0.2274(3) 0.17143(18) 0.40429(16) 0.0329(5) Uani 1 1 d . . . . .
H1 H 0.149(3) 0.137(2) 0.3842(16) 0.041(7) Uiso 1 1 d . . . . .
N15 N 0.2019(8) 0.1940(6) 0.0852(3) 0.150(2) Uani 1 1 d . . . . .
C39 C 0.1788(6) 0.2587(5) 0.1228(4) 0.1059(19) Uani 1 1 d . . . . .
C40 C 0.1602(7) 0.3353(4) 0.1769(5) 0.158(3) Uani 1 1 d . . . . .
H40A H 0.116044 0.319077 0.228399 0.237 Uiso 1 1 calc R U . . .
H40B H 0.094071 0.396242 0.156190 0.237 Uiso 1 1 calc R U . . .
H40C H 0.258011 0.342041 0.182572 0.237 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
Gd1 O1 2.3287(16) . ?
Gd1 O6 2.4542(19) . ?
Gd1 N12 2.480(2) . ?
Gd1 O3 2.4805(18) . ?
Gd1 N11 2.4926(18) . ?
Gd1 N3 2.4939(19) . ?
Gd1 O5 2.5227(17) . ?
Gd1 O2 2.565(2) . ?
Gd1 N14 2.587(2) . ?
Gd1 N2 2.906(2) . ?
Gd1 N1 2.936(2) . ?
Fe1 C19 1.922(2) . ?
Fe1 C29 1.929(2) . ?
Fe1 C30 1.929(2) 2_666 ?
Fe1 N9 1.970(2) . ?
Fe1 N7 1.9719(17) . ?
Fe1 N4 1.9848(17) . ?
P1 O1 1.5068(15) . ?
P1 C1 1.793(2) . ?
P1 C7 1.794(2) . ?
P1 C13 1.796(2) . ?
O2 N1 1.261(3) . ?
O3 N1 1.243(3) . ?
O4 N1 1.223(3) . ?
O5 N2 1.253(2) . ?
O6 N2 1.268(2) . ?
O7 N2 1.224(2) . ?
N3 C19 1.148(3) . ?
N4 C22 1.335(3) . ?
N4 N5 1.358(3) . ?
N5 C20 1.338(3) . ?
N5 B1 1.532(4) . ?
N6 C25 1.343(3) . ?
N6 N7 1.353(2) . ?
N6 B1 1.537(3) . ?
N7 C23 1.338(3) . ?
N8 C28 1.338(3) . ?
N8 N9 1.359(2) . ?
N8 B1 1.543(3) . ?
N9 C26 1.338(3) . ?
N10 C29 1.146(3) . ?
N11 C30 1.149(3) . ?
N12 C31 1.317(3) . ?
N12 C33 1.364(3) . ?
N13 C31 1.343(3) . ?
N13 C32 1.419(5) . ?
N13 H13A 0.91(3) . ?
N14 C35 1.337(3) . ?
N14 C34 1.344(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 C12 1.390(3) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C34 1.453(3) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.377(3) . ?
C35 C36 1.342(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.331(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 H1 1.12(3) . ?
N15 C39 1.130(8) . ?
C39 C40 1.459(9) . ?
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 Gd1 O6 138.96(6) . . ?
O1 Gd1 N12 83.83(6) . . ?
O6 Gd1 N12 121.05(6) . . ?
O1 Gd1 O3 78.18(6) . . ?
O6 Gd1 O3 79.68(7) . . ?
N12 Gd1 O3 72.18(6) . . ?
O1 Gd1 N11 80.80(6) . . ?
O6 Gd1 N11 87.70(6) . . ?
N12 Gd1 N11 148.67(6) . . ?
O3 Gd1 N11 130.00(6) . . ?
O1 Gd1 N3 140.28(6) . . ?
O6 Gd1 N3 72.90(7) . . ?
N12 Gd1 N3 98.09(7) . . ?
O3 Gd1 N3 140.35(6) . . ?
N11 Gd1 N3 77.45(7) . . ?
O1 Gd1 O5 144.33(6) . . ?
O6 Gd1 O5 51.01(6) . . ?
N12 Gd1 O5 70.84(6) . . ?
O3 Gd1 O5 70.52(6) . . ?
N11 Gd1 O5 132.91(6) . . ?
N3 Gd1 O5 70.01(6) . . ?
O1 Gd1 O2 72.58(6) . . ?
O6 Gd1 O2 66.68(7) . . ?
N12 Gd1 O2 120.48(6) . . ?
O3 Gd1 O2 50.12(6) . . ?
N11 Gd1 O2 80.40(6) . . ?
N3 Gd1 O2 134.27(6) . . ?
O5 Gd1 O2 98.67(6) . . ?
O1 Gd1 N14 73.39(6) . . ?
O6 Gd1 N14 144.69(6) . . ?
N12 Gd1 N14 64.90(7) . . ?
O3 Gd1 N14 130.20(6) . . ?
N11 Gd1 N14 84.54(7) . . ?
N3 Gd1 N14 71.80(6) . . ?
O5 Gd1 N14 114.93(6) . . ?
O2 Gd1 N14 144.51(6) . . ?
O1 Gd1 N2 151.73(6) . . ?
O6 Gd1 N2 25.64(5) . . ?
N12 Gd1 N2 96.13(6) . . ?
O3 Gd1 N2 74.96(6) . . ?
N11 Gd1 N2 110.19(6) . . ?
N3 Gd1 N2 67.86(6) . . ?
O5 Gd1 N2 25.46(5) . . ?
O2 Gd1 N2 83.42(7) . . ?
N14 Gd1 N2 132.05(6) . . ?
O1 Gd1 N1 73.92(6) . . ?
O6 Gd1 N1 71.54(7) . . ?
N12 Gd1 N1 96.09(7) . . ?
O3 Gd1 N1 24.76(6) . . ?
N11 Gd1 N1 105.54(7) . . ?
N3 Gd1 N1 144.13(6) . . ?
O5 Gd1 N1 84.01(7) . . ?
O2 Gd1 N1 25.36(6) . . ?
N14 Gd1 N1 143.61(6) . . ?
N2 Gd1 N1 77.99(7) . . ?
C19 Fe1 C29 88.99(9) . . ?
C19 Fe1 C30 89.23(8) . 2_666 ?
C29 Fe1 C30 88.96(9) . 2_666 ?
C19 Fe1 N9 89.46(9) . . ?
C29 Fe1 N9 176.33(8) . . ?
C30 Fe1 N9 94.35(8) 2_666 . ?
C19 Fe1 N7 179.42(8) . . ?
C29 Fe1 N7 91.55(9) . . ?
C30 Fe1 N7 90.98(8) 2_666 . ?
N9 Fe1 N7 89.98(8) . . ?
C19 Fe1 N4 91.56(8) . . ?
C29 Fe1 N4 89.61(8) . . ?
C30 Fe1 N4 178.36(8) 2_666 . ?
N9 Fe1 N4 87.11(8) . . ?
N7 Fe1 N4 88.24(7) . . ?
O1 P1 C1 113.44(10) . . ?
O1 P1 C7 110.17(10) . . ?
C1 P1 C7 108.40(10) . . ?
O1 P1 C13 109.77(10) . . ?
C1 P1 C13 106.77(10) . . ?
C7 P1 C13 108.10(10) . . ?
P1 O1 Gd1 159.43(10) . . ?
N1 O2 Gd1 93.98(12) . . ?
N1 O3 Gd1 98.57(14) . . ?
N2 O5 Gd1 94.61(12) . . ?
N2 O6 Gd1 97.49(12) . . ?
O4 N1 O3 121.2(2) . . ?
O4 N1 O2 121.5(2) . . ?
O3 N1 O2 117.32(19) . . ?
O4 N1 Gd1 177.8(2) . . ?
O3 N1 Gd1 56.67(11) . . ?
O2 N1 Gd1 60.65(11) . . ?
O7 N2 O5 122.6(2) . . ?
O7 N2 O6 120.9(2) . . ?
O5 N2 O6 116.52(17) . . ?
O7 N2 Gd1 174.45(17) . . ?
O5 N2 Gd1 59.93(10) . . ?
O6 N2 Gd1 56.87(10) . . ?
C19 N3 Gd1 165.82(17) . . ?
C22 N4 N5 106.86(18) . . ?
C22 N4 Fe1 133.40(17) . . ?
N5 N4 Fe1 119.74(14) . . ?
C20 N5 N4 109.5(2) . . ?
C20 N5 B1 132.2(2) . . ?
N4 N5 B1 118.25(17) . . ?
C25 N6 N7 109.13(19) . . ?
C25 N6 B1 131.7(2) . . ?
N7 N6 B1 119.07(17) . . ?
C23 N7 N6 106.93(17) . . ?
C23 N7 Fe1 133.69(15) . . ?
N6 N7 Fe1 119.38(13) . . ?
C28 N8 N9 109.31(19) . . ?
C28 N8 B1 130.8(2) . . ?
N9 N8 B1 119.31(18) . . ?
C26 N9 N8 106.56(18) . . ?
C26 N9 Fe1 133.78(16) . . ?
N8 N9 Fe1 118.93(13) . . ?
C30 N11 Gd1 164.83(17) . . ?
C31 N12 C33 108.04(19) . . ?
C31 N12 Gd1 119.67(14) . . ?
C33 N12 Gd1 131.87(16) . . ?
C31 N13 C32 106.0(2) . . ?
C31 N13 H13A 127(2) . . ?
C32 N13 H13A 127(2) . . ?
C35 N14 C34 116.8(2) . . ?
C35 N14 Gd1 125.11(16) . . ?
C34 N14 Gd1 117.78(14) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 119.98(18) . . ?
C2 C1 P1 120.79(19) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 P1 118.21(17) . . ?
C12 C7 P1 122.71(18) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 119.5(2) . . ?
C14 C13 P1 118.62(17) . . ?
C18 C13 P1 121.83(18) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
N3 C19 Fe1 175.58(19) . . ?
N5 C20 C21 108.4(2) . . ?
N5 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
C20 C21 C22 105.5(2) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 H21 127.2 . . ?
N4 C22 C21 109.7(2) . . ?
N4 C22 H22 125.1 . . ?
C21 C22 H22 125.1 . . ?
N7 C23 C24 110.0(2) . . ?
N7 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
C25 C24 C23 105.1(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 . . ?
N9 C26 C27 110.5(2) . . ?
N9 C26 H26 124.7 . . ?
C27 C26 H26 124.7 . . ?
C28 C27 C26 104.7(2) . . ?
C28 C27 H27 127.6 . . ?
C26 C27 H27 127.6 . . ?
N8 C28 C27 108.9(2) . . ?
N8 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
N10 C29 Fe1 177.1(2) . . ?
N11 C30 Fe1 177.08(18) . 2_666 ?
N12 C31 N13 111.8(2) . . ?
N12 C31 C34 121.13(18) . . ?
N13 C31 C34 127.0(2) . . ?
C33 C32 N13 105.9(2) . . ?
C33 C32 H32 127.1 . . ?
N13 C32 H32 127.1 . . ?
N12 C33 C32 108.2(2) . . ?
N12 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
N14 C34 C38 120.1(2) . . ?
N14 C34 C31 115.78(18) . . ?
C38 C34 C31 124.1(2) . . ?
N14 C35 C36 125.2(3) . . ?
N14 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C34 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C34 C38 H38 120.0 . . ?
N5 B1 N6 107.14(19) . . ?
N5 B1 N8 105.69(19) . . ?
N6 B1 N8 107.90(18) . . ?
N5 B1 H1 112.1(14) . . ?
N6 B1 H1 113.4(14) . . ?
N8 B1 H1 110.2(14) . . ?
N15 C39 C40 173.8(8) . . ?
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 Gd1 23.3(3) . . . . ?
C7 P1 O1 Gd1 -98.4(3) . . . . ?
C13 P1 O1 Gd1 142.6(3) . . . . ?
Gd1 O3 N1 O4 179.4(3) . . . . ?
Gd1 O3 N1 O2 -0.2(2) . . . . ?
Gd1 O2 N1 O4 -179.4(3) . . . . ?
Gd1 O2 N1 O3 0.2(2) . . . . ?
Gd1 O5 N2 O7 174.2(2) . . . . ?
Gd1 O5 N2 O6 -5.9(2) . . . . ?
Gd1 O6 N2 O7 -174.0(2) . . . . ?
Gd1 O6 N2 O5 6.1(2) . . . . ?
C22 N4 N5 C20 0.1(2) . . . . ?
Fe1 N4 N5 C20 -179.86(16) . . . . ?
C22 N4 N5 B1 -176.93(19) . . . . ?
Fe1 N4 N5 B1 3.1(2) . . . . ?
C25 N6 N7 C23 -0.5(2) . . . . ?
B1 N6 N7 C23 -176.90(19) . . . . ?
C25 N6 N7 Fe1 179.30(15) . . . . ?
B1 N6 N7 Fe1 2.9(2) . . . . ?
C28 N8 N9 C26 0.7(3) . . . . ?
B1 N8 N9 C26 173.2(2) . . . . ?
C28 N8 N9 Fe1 -170.89(17) . . . . ?
B1 N8 N9 Fe1 1.6(3) . . . . ?
O1 P1 C1 C6 92.6(2) . . . . ?
C7 P1 C1 C6 -144.6(2) . . . . ?
C13 P1 C1 C6 -28.4(2) . . . . ?
O1 P1 C1 C2 -82.2(2) . . . . ?
C7 P1 C1 C2 40.5(2) . . . . ?
C13 P1 C1 C2 156.78(18) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
P1 C1 C2 C3 176.4(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
P1 C1 C6 C5 -176.8(2) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
O1 P1 C7 C8 -23.9(2) . . . . ?
C1 P1 C7 C8 -148.60(18) . . . . ?
C13 P1 C7 C8 96.0(2) . . . . ?
O1 P1 C7 C12 158.4(2) . . . . ?
C1 P1 C7 C12 33.7(3) . . . . ?
C13 P1 C7 C12 -81.6(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P1 C7 C8 C9 -177.8(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C11 2.6(4) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C8 C7 C12 C11 1.3(4) . . . . ?
P1 C7 C12 C11 178.9(2) . . . . ?
O1 P1 C13 C14 8.6(2) . . . . ?
C1 P1 C13 C14 131.91(19) . . . . ?
C7 P1 C13 C14 -111.64(19) . . . . ?
O1 P1 C13 C18 -171.15(18) . . . . ?
C1 P1 C13 C18 -47.8(2) . . . . ?
C7 P1 C13 C18 68.6(2) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
P1 C13 C14 C15 -177.9(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
P1 C13 C18 C17 177.85(19) . . . . ?
N4 N5 C20 C21 -0.1(3) . . . . ?
B1 N5 C20 C21 176.4(2) . . . . ?
N5 C20 C21 C22 0.1(3) . . . . ?
N5 N4 C22 C21 0.0(3) . . . . ?
Fe1 N4 C22 C21 179.88(17) . . . . ?
C20 C21 C22 N4 0.0(3) . . . . ?
N6 N7 C23 C24 0.2(3) . . . . ?
Fe1 N7 C23 C24 -179.54(17) . . . . ?
N7 C23 C24 C25 0.1(3) . . . . ?
N7 N6 C25 C24 0.6(3) . . . . ?
B1 N6 C25 C24 176.4(2) . . . . ?
C23 C24 C25 N6 -0.4(3) . . . . ?
N8 N9 C26 C27 -0.4(3) . . . . ?
Fe1 N9 C26 C27 169.35(18) . . . . ?
N9 C26 C27 C28 0.0(3) . . . . ?
N9 N8 C28 C27 -0.7(3) . . . . ?
B1 N8 C28 C27 -172.0(3) . . . . ?
C26 C27 C28 N8 0.4(3) . . . . ?
C33 N12 C31 N13 -0.4(3) . . . . ?
Gd1 N12 C31 N13 172.95(16) . . . . ?
C33 N12 C31 C34 178.9(2) . . . . ?
Gd1 N12 C31 C34 -7.8(3) . . . . ?
C32 N13 C31 N12 0.1(3) . . . . ?
C32 N13 C31 C34 -179.1(2) . . . . ?
C31 N13 C32 C33 0.2(3) . . . . ?
C31 N12 C33 C32 0.5(3) . . . . ?
Gd1 N12 C33 C32 -171.71(19) . . . . ?
N13 C32 C33 N12 -0.5(3) . . . . ?
C35 N14 C34 C38 -1.1(3) . . . . ?
Gd1 N14 C34 C38 -174.81(17) . . . . ?
C35 N14 C34 C31 179.55(19) . . . . ?
Gd1 N14 C34 C31 5.9(2) . . . . ?
N12 C31 C34 N14 1.0(3) . . . . ?
N13 C31 C34 N14 -179.8(2) . . . . ?
N12 C31 C34 C38 -178.3(2) . . . . ?
N13 C31 C34 C38 0.9(4) . . . . ?
C34 N14 C35 C36 -2.8(4) . . . . ?
Gd1 N14 C35 C36 170.3(2) . . . . ?
N14 C35 C36 C37 4.5(5) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C36 C37 C38 C34 -1.5(5) . . . . ?
N14 C34 C38 C37 3.2(4) . . . . ?
C31 C34 C38 C37 -177.5(2) . . . . ?
C20 N5 B1 N6 124.9(3) . . . . ?
N4 N5 B1 N6 -58.9(2) . . . . ?
C20 N5 B1 N8 -120.3(3) . . . . ?
N4 N5 B1 N8 55.9(2) . . . . ?
C25 N6 B1 N5 -119.6(3) . . . . ?
N7 N6 B1 N5 55.8(2) . . . . ?
C25 N6 B1 N8 127.0(2) . . . . ?
N7 N6 B1 N8 -57.6(3) . . . . ?
C28 N8 B1 N5 111.2(3) . . . . ?
N9 N8 B1 N5 -59.4(3) . . . . ?
C28 N8 B1 N6 -134.4(3) . . . . ?
N9 N8 B1 N6 54.9(3) . . . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.095



_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_shi_4155_divi
_database_code_depnum_ccdc_archive 'CCDC 1969476'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Petru Poni Institute of Macromolecular Chemistry, Romanian Academy
Romania
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C76 H64 B2 Dy2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H70 B2 Dy2 Fe2 N30 O14 P2'
_chemical_formula_weight         2195.92
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4716(6)
_cell_length_b                   14.5628(9)
_cell_length_c                   16.9998(11)
_cell_angle_alpha                89.880(5)
_cell_angle_beta                 83.558(5)
_cell_angle_gamma                71.091(6)
_cell_volume                     2202.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.0610
_cell_measurement_theta_min      1.8750
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.6552
_exptl_crystal_description       block
_exptl_crystal_F_000             1097.1073
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18432
_diffrn_reflns_theta_full        25.0266
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   1.00   30.00    --  -15.44 -99.00 -60.00   26
  2  ω    -25.00   0.00   1.00   30.00    --  -15.44 -99.00-150.00   25
  3  ω     42.00  87.00   1.00   30.00    --   17.79  38.00 -30.00   45
  4  ω      1.00  69.00   1.00   30.00    --   17.79  57.00 -60.00   68
  5  ω     -8.00  85.00   1.00   30.00    --   17.79  77.00  60.00   93
  6  ω    -42.00 -15.00   1.00   30.00    --  -15.44  77.00 150.00   27
  7  ω    -51.00  37.00   1.00   30.00    --   17.79 -38.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6442
_reflns_number_total             7782
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.9985
_refine_diff_density_min         -2.4944
_refine_diff_density_rms         0.2876
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             10.8651
_refine_ls_goodness_of_fit_ref   1.0607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.0607
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1092
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N13(H13), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C26(H26),
  C27(H27), C28(H28), C23(H23), C24(H24), C25(H25), C20(H20), C21(H21),
 C22(H22), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c)
;
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_refinement_flags_posn
Dy1 Dy 0.38964(4) 0.56208(2) 0.737692(18) 0.01326(10) Uani 1.000000 .
Fe1 Fe 0.78990(11) 0.27495(7) 0.54140(5) 0.0148(2) Uani 1.000000 .
P1 P 0.2727(2) 0.81509(13) 0.82364(10) 0.0171(4) Uani 1.000000 .
O1 O 0.3155(5) 0.7244(3) 0.7726(3) 0.0205(11) Uani 1.000000 .
O2 O 0.1113(5) 0.6161(3) 0.7918(3) 0.0278(12) Uani 1.000000 .
O3 O 0.2748(5) 0.5628(4) 0.8742(3) 0.0261(12) Uani 1.000000 .
O4 O 0.0361(6) 0.6090(5) 0.9167(3) 0.062(2) Uani 1.000000 .
O5 O 0.4749(5) 0.3941(3) 0.7890(3) 0.0246(12) Uani 1.000000 .
O6 O 0.2764(5) 0.4361(3) 0.7283(3) 0.0240(12) Uani 1.000000 .
O7 O 0.3689(6) 0.2866(3) 0.7628(3) 0.0341(14) Uani 1.000000 .
N1 N 0.1365(7) 0.5974(5) 0.8616(4) 0.0318(16) Uani 1.000000 .
N2 N 0.3751(7) 0.3695(4) 0.7600(3) 0.0236(14) Uani 1.000000 .
N3 N 0.5472(6) 0.4454(4) 0.6320(3) 0.0216(14) Uani 1.000000 .
N9 N 0.9399(6) 0.3365(4) 0.5614(3) 0.0170(13) Uani 1.000000 .
N8 N 1.0714(6) 0.2815(4) 0.5868(3) 0.0213(14) Uani 1.000000 .
N6 N 1.0847(6) 0.1280(4) 0.5168(3) 0.0191(13) Uani 1.000000 .
N7 N 0.9510(6) 0.1649(4) 0.4867(3) 0.0151(12) Uani 1.000000 .
N5 N 0.9747(7) 0.1622(4) 0.6562(3) 0.0219(14) Uani 1.000000 .
N4 N 0.8303(6) 0.2079(4) 0.6414(3) 0.0195(14) Uani 1.000000 .
N10 N 0.5551(7) 0.1740(5) 0.5243(4) 0.0311(16) Uani 1.000000 .
N11 N 0.7248(6) 0.3703(4) 0.3816(3) 0.0198(14) Uani 1.000000 .
N12 N 0.5826(6) 0.5488(4) 0.8250(3) 0.0183(13) Uani 1.000000 .
N13 N 0.7742(7) 0.5840(5) 0.8636(4) 0.0357(17) Uani 1.000000 .
H13 H 0.8492(7) 0.6052(5) 0.8626(4) 0.043(2) Uiso 1.000000 R
N14 N 0.6036(6) 0.6239(4) 0.6796(3) 0.0161(13) Uani 1.000000 .
N15 N 0.1036(12) 0.1981(9) 0.9139(6) 0.099(4) Uani 1.000000 .
C1 C 0.3417(7) 0.9035(5) 0.7735(4) 0.0172(16) Uani 1.000000 .
C2 C 0.3381(8) 0.9887(5) 0.8109(4) 0.0252(18) Uani 1.000000 .
H2 H 0.2965(8) 1.0024(5) 0.8634(4) 0.030(2) Uiso 1.000000 R
C3 C 0.3960(9) 1.0539(5) 0.7706(5) 0.033(2) Uani 1.000000 .
H3 H 0.3914(9) 1.1116(5) 0.7957(5) 0.040(3) Uiso 1.000000 R
C4 C 0.4600(9) 1.0329(6) 0.6937(5) 0.035(2) Uani 1.000000 .
H4 H 0.5026(9) 1.0754(6) 0.6674(5) 0.042(3) Uiso 1.000000 R
C5 C 0.4620(9) 0.9494(6) 0.6546(5) 0.037(2) Uani 1.000000 .
H5 H 0.5026(9) 0.9363(6) 0.6018(5) 0.044(3) Uiso 1.000000 R
C6 C 0.4022(8) 0.8854(5) 0.6956(4) 0.0247(18) Uani 1.000000 .
H6 H 0.4033(8) 0.8290(5) 0.6697(4) 0.030(2) Uiso 1.000000 R
C7 C 0.0725(7) 0.8662(5) 0.8437(4) 0.0184(16) Uani 1.000000 .
C8 C -0.0170(8) 0.8473(5) 0.7906(4) 0.0235(17) Uani 1.000000 .
H8 H 0.0283(8) 0.8065(5) 0.7464(4) 0.028(2) Uiso 1.000000 R
C9 C -0.1711(9) 0.8877(5) 0.8019(5) 0.034(2) Uani 1.000000 .
H9 H -0.2287(9) 0.8759(5) 0.7647(5) 0.040(2) Uiso 1.000000 R
C10 C -0.2390(9) 0.9451(5) 0.8679(5) 0.0307(19) Uani 1.000000 .
H10 H -0.3433(9) 0.9706(5) 0.8768(5) 0.037(2) Uiso 1.000000 R
C11 C -0.1526(9) 0.9650(6) 0.9212(5) 0.037(2) Uani 1.000000 .
H11 H -0.1990(9) 1.0053(6) 0.9655(5) 0.044(2) Uiso 1.000000 R
C12 C 0.0001(9) 0.9266(6) 0.9098(4) 0.035(2) Uani 1.000000 .
H12 H 0.0566(9) 0.9407(6) 0.9465(4) 0.042(2) Uiso 1.000000 R
C13 C 0.3506(8) 0.7955(5) 0.9158(4) 0.0203(16) Uani 1.000000 .
C14 C 0.4874(9) 0.8096(5) 0.9229(4) 0.032(2) Uani 1.000000 .
H14 H 0.5366(9) 0.8312(5) 0.8800(4) 0.039(2) Uiso 1.000000 R
C15 C 0.5504(10) 0.7919(6) 0.9928(5) 0.045(2) Uani 1.000000 .
H15 H 0.6411(10) 0.8023(6) 0.9972(5) 0.054(3) Uiso 1.000000 R
C16 C 0.4789(10) 0.7588(6) 1.0565(5) 0.041(2) Uani 1.000000 .
H16 H 0.5201(10) 0.7477(6) 1.1041(5) 0.050(3) Uiso 1.000000 R
C17 C 0.3468(10) 0.7425(6) 1.0486(4) 0.041(2) Uani 1.000000 .
H17 H 0.3005(10) 0.7184(6) 1.0911(4) 0.049(3) Uiso 1.000000 R
C18 C 0.2806(8) 0.7605(5) 0.9800(4) 0.0270(18) Uani 1.000000 .
H18 H 0.1901(8) 0.7496(5) 0.9763(4) 0.032(2) Uiso 1.000000 R
C19 C 0.6334(8) 0.3828(5) 0.5957(4) 0.0161(15) Uani 1.000000 .
C26 C 1.1451(9) 0.3393(5) 0.6091(4) 0.0290(19) Uani 1.000000 .
H26 H 1.2368(9) 0.3187(5) 0.6296(4) 0.035(2) Uiso 1.000000 R
C27 C 1.0635(9) 0.4343(5) 0.5967(4) 0.0306(19) Uani 1.000000 .
H27 H 1.0888(9) 0.4897(5) 0.6058(4) 0.037(2) Uiso 1.000000 R
C28 C 0.9348(8) 0.4290(5) 0.5677(4) 0.0238(17) Uani 1.000000 .
H28 H 0.8563(8) 0.4822(5) 0.5546(4) 0.029(2) Uiso 1.000000 R
C23 C 0.9635(8) 0.1119(5) 0.4211(4) 0.0221(17) Uani 1.000000 .
H23 H 0.8882(8) 0.1211(5) 0.3883(4) 0.026(2) Uiso 1.000000 R
C24 C 1.1033(9) 0.0410(5) 0.4081(4) 0.0307(19) Uani 1.000000 .
H24 H 1.1401(9) -0.0050(5) 0.3666(4) 0.037(2) Uiso 1.000000 R
C25 C 1.1751(8) 0.0544(5) 0.4707(4) 0.0276(18) Uani 1.000000 .
H25 H 1.2721(8) 0.0176(5) 0.4795(4) 0.033(2) Uiso 1.000000 R
C20 C 0.7415(9) 0.1939(5) 0.7044(4) 0.0268(18) Uani 1.000000 .
H20 H 0.6370(9) 0.2166(5) 0.7101(4) 0.032(2) Uiso 1.000000 R
C21 C 0.8285(9) 0.1404(5) 0.7596(4) 0.031(2) Uani 1.000000 .
H21 H 0.7950(9) 0.1211(5) 0.8083(4) 0.038(2) Uiso 1.000000 R
C22 C 0.9745(10) 0.1220(5) 0.7271(4) 0.032(2) Uani 1.000000 .
H22 H 1.0593(10) 0.0874(5) 0.7504(4) 0.038(2) Uiso 1.000000 R
C29 C 0.6400(8) 0.2135(5) 0.5290(4) 0.0187(16) Uani 1.000000 .
C30 C 0.7502(7) 0.3365(5) 0.4425(4) 0.0167(15) Uani 1.000000 .
C31 C 0.6896(8) 0.5883(5) 0.8048(4) 0.0197(16) Uani 1.000000 .
C32 C 0.7183(10) 0.5382(6) 0.9274(5) 0.051(3) Uani 1.000000 .
H32 H 0.7538(10) 0.5248(6) 0.9764(5) 0.061(3) Uiso 1.000000 R
C33 C 0.5978(8) 0.5178(5) 0.9002(4) 0.0285(19) Uani 1.000000 .
H33 H 0.5370(8) 0.4875(5) 0.9290(4) 0.034(2) Uiso 1.000000 R
C34 C 0.7044(7) 0.6298(5) 0.7283(4) 0.0172(16) Uani 1.000000 .
C35 C 0.6132(9) 0.6609(5) 0.6083(4) 0.032(2) Uani 1.000000 .
H35 H 0.5470(9) 0.6554(5) 0.5735(4) 0.039(2) Uiso 1.000000 R
C36 C 0.7139(9) 0.7062(6) 0.5834(5) 0.041(2) Uani 1.000000 .
H36 H 0.7112(9) 0.7355(6) 0.5348(5) 0.049(3) Uiso 1.000000 R
C37 C 0.8171(9) 0.7077(6) 0.6304(5) 0.040(2) Uani 1.000000 .
H37 H 0.8913(9) 0.7344(6) 0.6129(5) 0.048(3) Uiso 1.000000 R
C38 C 0.8145(8) 0.6706(5) 0.7034(4) 0.0240(18) Uani 1.000000 .
H38 H 0.8855(8) 0.6724(5) 0.7363(4) 0.029(2) Uiso 1.000000 R
C39 C 0.0614(13) 0.2610(9) 0.8750(7) 0.069(3) Uani 1.000000 .
C40 C 0.0022(12) 0.3353(7) 0.8202(7) 0.095(4) Uani 1.000000 .
H40a H 0.073(4) 0.326(4) 0.773(2) 0.142(6) Uiso 1.000000 GR
H40b H -0.091(5) 0.331(4) 0.806(4) 0.142(6) Uiso 1.000000 GR
H40c H -0.014(9) 0.3980(8) 0.8444(19) 0.142(6) Uiso 1.000000 GR
B1 B 1.1018(10) 0.1715(6) 0.5957(5) 0.027(2) Uani 1.000000 .
H1 H 1.2046(10) 0.1393(6) 0.6139(5) 0.032(3) Uiso 1.000000 R


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
Dy1 O1 2.296(4) . ?
Dy1 O2 2.555(5) . ?
Dy1 O3 2.448(4) . ?
Dy1 O5 2.503(4) . ?
Dy1 O6 2.421(4) . ?
Dy1 N1 2.919(6) . ?
Dy1 N2 2.874(6) . ?
Dy1 N3 2.472(6) . ?
Dy1 N11 2.460(5) 2_666 ?
Dy1 N12 2.442(5) . ?
Dy1 N14 2.573(5) . ?
Fe1 N9 1.968(5) . ?
Fe1 N7 1.966(5) . ?
Fe1 N4 1.972(5) . ?
Fe1 C19 1.926(7) . ?
Fe1 C29 1.937(7) . ?
Fe1 C30 1.920(7) . ?
P1 O1 1.496(5) . ?
P1 C1 1.796(6) . ?
P1 C7 1.790(7) . ?
P1 C13 1.789(7) . ?
O2 N1 1.249(7) . ?
O3 N1 1.285(7) . ?
O4 N1 1.227(8) . ?
O5 N2 1.261(7) . ?
O6 N2 1.276(7) . ?
O7 N2 1.229(7) . ?
N3 C19 1.133(8) . ?
N9 N8 1.361(7) . ?
N9 C28 1.336(8) . ?
N8 C26 1.335(8) . ?
N8 B1 1.542(9) . ?
N6 N7 1.363(7) . ?
N6 C25 1.324(9) . ?
N6 B1 1.532(10) . ?
N7 C23 1.330(8) . ?
N5 N4 1.366(7) . ?
N5 C22 1.338(8) . ?
N5 B1 1.535(10) . ?
N4 C20 1.343(8) . ?
N10 C29 1.139(8) . ?
N11 C30 1.162(7) . ?
N12 C31 1.332(8) . ?
N12 C33 1.361(8) . ?
N13 C31 1.339(8) . ?
N13 C32 1.414(10) . ?
N14 C34 1.354(8) . ?
N14 C35 1.331(8) . ?
N15 C39 1.121(13) . ?
C1 C2 1.385(9) . ?
C1 C6 1.372(9) . ?
C2 C3 1.386(9) . ?
C3 C4 1.369(11) . ?
C4 C5 1.381(11) . ?
C5 C6 1.388(9) . ?
C7 C8 1.389(9) . ?
C7 C12 1.396(10) . ?
C8 C9 1.376(10) . ?
C9 C10 1.366(10) . ?
C10 C11 1.378(10) . ?
C11 C12 1.362(10) . ?
C13 C14 1.395(9) . ?
C13 C18 1.394(9) . ?
C14 C15 1.376(10) . ?
C15 C16 1.381(11) . ?
C16 C17 1.367(11) . ?
C17 C18 1.371(10) . ?
C26 C27 1.378(9) . ?
C27 C28 1.390(9) . ?
C23 C24 1.384(10) . ?
C24 C25 1.372(10) . ?
C20 C21 1.385(9) . ?
C21 C22 1.370(10) . ?
C31 C34 1.445(9) . ?
C32 C33 1.395(10) . ?
C34 C38 1.386(8) . ?
C35 C36 1.357(10) . ?
C36 C37 1.335(11) . ?
C37 C38 1.352(9) . ?
C39 C40 1.440(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O1 71.97(15) . . ?
O3 Dy1 O1 78.85(15) . . ?
O3 Dy1 O2 51.09(15) . . ?
O5 Dy1 O1 144.35(15) . . ?
O5 Dy1 O2 100.21(15) . . ?
O5 Dy1 O3 70.19(16) . . ?
O6 Dy1 O1 138.26(16) . . ?
O6 Dy1 O2 66.53(16) . . ?
O6 Dy1 O3 78.82(16) . . ?
O6 Dy1 O5 52.00(15) . . ?
N1 Dy1 O1 73.71(16) . . ?
N1 Dy1 O2 25.26(15) . . ?
N1 Dy1 O3 25.83(16) . . ?
N1 Dy1 O5 85.09(17) . . ?
N1 Dy1 O6 70.84(17) . . ?
N2 Dy1 O1 151.81(16) . . ?
N2 Dy1 O2 84.26(16) . . ?
N2 Dy1 O3 74.40(16) . . ?
N2 Dy1 O5 25.96(14) . . ?
N2 Dy1 O6 26.14(15) . . ?
N2 Dy1 N1 78.33(17) . . ?
N3 Dy1 O1 140.39(16) . . ?
N3 Dy1 O2 134.33(17) . . ?
N3 Dy1 O3 139.56(16) . . ?
N3 Dy1 O5 69.59(16) . . ?
N3 Dy1 O6 73.44(17) . . ?
N3 Dy1 N1 144.03(17) . . ?
N3 Dy1 N2 67.67(16) . . ?
N11 Dy1 O1 80.74(17) 2_666 . ?
N11 Dy1 O2 79.61(17) 2_666 . ?
N11 Dy1 O3 130.34(17) 2_666 . ?
N11 Dy1 O5 133.20(16) 2_666 . ?
N11 Dy1 O6 87.56(16) 2_666 . ?
N11 Dy1 N1 104.70(19) 2_666 . ?
N11 Dy1 N2 110.22(17) 2_666 . ?
N11 Dy1 N3 77.59(18) 2_666 . ?
N12 Dy1 O1 83.87(17) . . ?
N12 Dy1 O2 121.07(17) . . ?
N12 Dy1 O3 72.22(16) . . ?
N12 Dy1 O5 70.40(16) . . ?
N12 Dy1 O6 121.42(16) . . ?
N12 Dy1 N1 96.96(18) . . ?
N12 Dy1 N2 96.16(17) . . ?
N12 Dy1 N3 97.95(18) . . ?
N12 Dy1 N11 148.56(17) . 2_666 ?
N14 Dy1 O1 73.51(16) . . ?
N14 Dy1 O2 143.60(16) . . ?
N14 Dy1 O3 131.12(16) . . ?
N14 Dy1 O5 114.61(16) . . ?
N14 Dy1 O6 144.96(17) . . ?
N14 Dy1 N1 144.16(17) . . ?
N14 Dy1 N2 132.04(17) . . ?
N14 Dy1 N3 71.54(17) . . ?
N14 Dy1 N11 83.86(17) . 2_666 ?
N14 Dy1 N12 65.48(16) . . ?
N7 Fe1 N9 89.6(2) . . ?
N4 Fe1 N9 87.1(2) . . ?
N4 Fe1 N7 88.0(2) . . ?
C19 Fe1 N9 90.0(3) . . ?
C19 Fe1 N7 179.4(3) . . ?
C19 Fe1 N4 91.6(3) . . ?
C29 Fe1 N9 176.3(2) . . ?
C29 Fe1 N7 91.9(3) . . ?
C29 Fe1 N4 89.6(2) . . ?
C29 Fe1 C19 88.5(3) . . ?
C30 Fe1 N9 94.3(2) . . ?
C30 Fe1 N7 90.8(3) . . ?
C30 Fe1 N4 178.2(3) . . ?
C30 Fe1 C19 89.6(3) . . ?
C30 Fe1 C29 89.0(3) . . ?
C1 P1 O1 109.7(3) . . ?
C7 P1 O1 110.5(3) . . ?
C7 P1 C1 108.1(3) . . ?
C13 P1 O1 112.8(3) . . ?
C13 P1 C1 106.7(3) . . ?
C13 P1 C7 108.7(3) . . ?
P1 O1 Dy1 159.7(3) . . ?
N1 O2 Dy1 93.9(4) . . ?
N1 O3 Dy1 98.0(4) . . ?
N2 O5 Dy1 93.7(3) . . ?
N2 O6 Dy1 97.2(3) . . ?
O2 N1 Dy1 60.8(3) . . ?
O3 N1 Dy1 56.2(3) . . ?
O3 N1 O2 117.0(6) . . ?
O4 N1 Dy1 176.2(6) . . ?
O4 N1 O2 122.9(7) . . ?
O4 N1 O3 120.1(7) . . ?
O5 N2 Dy1 60.4(3) . . ?
O6 N2 Dy1 56.7(3) . . ?
O6 N2 O5 116.7(5) . . ?
O7 N2 Dy1 174.6(5) . . ?
O7 N2 O5 122.8(6) . . ?
O7 N2 O6 120.4(6) . . ?
C19 N3 Dy1 166.4(5) . . ?
N8 N9 Fe1 119.2(4) . . ?
C28 N9 Fe1 133.1(5) . . ?
C28 N9 N8 106.7(5) . . ?
C26 N8 N9 109.4(6) . . ?
B1 N8 N9 119.1(5) . . ?
B1 N8 C26 131.0(6) . . ?
C25 N6 N7 109.7(6) . . ?
B1 N6 N7 118.0(6) . . ?
B1 N6 C25 132.1(6) . . ?
N6 N7 Fe1 120.3(4) . . ?
C23 N7 Fe1 133.9(5) . . ?
C23 N7 N6 105.8(6) . . ?
C22 N5 N4 109.6(6) . . ?
B1 N5 N4 117.7(5) . . ?
B1 N5 C22 132.4(6) . . ?
N5 N4 Fe1 120.2(4) . . ?
C20 N4 Fe1 133.5(5) . . ?
C20 N4 N5 106.3(5) . . ?
C30 N11 Dy1 166.0(5) . 2_666 ?
C31 N12 Dy1 119.6(4) . . ?
C33 N12 Dy1 132.7(4) . . ?
C33 N12 C31 107.1(5) . . ?
C32 N13 C31 107.7(7) . . ?
C34 N14 Dy1 117.6(4) . . ?
C35 N14 Dy1 124.9(5) . . ?
C35 N14 C34 117.1(6) . . ?
C2 C1 P1 122.4(5) . . ?
C6 C1 P1 119.0(5) . . ?
C6 C1 C2 118.6(6) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 119.7(7) . . ?
C5 C4 C3 120.8(7) . . ?
C6 C5 C4 118.7(7) . . ?
C5 C6 C1 121.6(7) . . ?
C8 C7 P1 119.3(6) . . ?
C12 C7 P1 123.2(5) . . ?
C12 C7 C8 117.4(7) . . ?
C9 C8 C7 121.5(7) . . ?
C10 C9 C8 119.7(7) . . ?
C11 C10 C9 119.8(8) . . ?
C12 C11 C10 120.8(8) . . ?
C11 C12 C7 120.7(7) . . ?
C14 C13 P1 120.2(5) . . ?
C18 C13 P1 120.8(5) . . ?
C18 C13 C14 118.9(6) . . ?
C15 C14 C13 120.6(7) . . ?
C16 C15 C14 120.0(8) . . ?
C17 C16 C15 119.3(7) . . ?
C18 C17 C16 122.0(7) . . ?
C17 C18 C13 119.2(7) . . ?
N3 C19 Fe1 175.1(6) . . ?
C27 C26 N8 109.1(6) . . ?
C28 C27 C26 104.5(6) . . ?
C27 C28 N9 110.3(6) . . ?
C24 C23 N7 111.1(6) . . ?
C25 C24 C23 104.0(7) . . ?
C24 C25 N6 109.3(7) . . ?
C21 C20 N4 110.0(7) . . ?
C22 C21 C20 105.4(6) . . ?
C21 C22 N5 108.6(6) . . ?
N10 C29 Fe1 176.6(6) . . ?
N11 C30 Fe1 177.1(6) . . ?
N13 C31 N12 111.2(6) . . ?
C34 C31 N12 121.5(6) . . ?
C34 C31 N13 127.3(6) . . ?
C33 C32 N13 104.3(7) . . ?
C32 C33 N12 109.6(6) . . ?
C31 C34 N14 114.9(5) . . ?
C38 C34 N14 120.8(6) . . ?
C38 C34 C31 124.2(6) . . ?
C36 C35 N14 123.8(8) . . ?
C37 C36 C35 118.5(8) . . ?
C38 C37 C36 120.5(7) . . ?
C37 C38 C34 119.1(7) . . ?
C40 C39 N15 174.1(14) . . ?
N6 B1 N8 108.4(5) . . ?
N5 B1 N8 105.9(6) . . ?
N5 B1 N6 106.9(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_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_shi_4354_divi
_database_code_depnum_ccdc_archive 'CCDC 1969477'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Petru Poni Institute of Macromolecular Chemistry, Romanian Academy
Romania
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C76 H66 B2 Er2 Fe2 N28 O14 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H72 B2 Er2 Fe2 N30 O14 P2'
_chemical_formula_weight         2207.46
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Er -0.12730 5.10226 27.65630 16.42850 14.97790 2.98233 2.07356 0.22354 11.36040
105.70300 5.92046022415
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4998(8)
_cell_length_b                   14.5622(11)
_cell_length_c                   17.0088(14)
_cell_angle_alpha                89.902(6)
_cell_angle_beta                 83.629(7)
_cell_angle_gamma                71.042(7)
_cell_volume                     2210.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    184(8)
_cell_measurement_theta_max      24.7430
_cell_measurement_theta_min      2.2580
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.6584
_exptl_crystal_description       prism
_exptl_crystal_F_000             1103.0484
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18955
_diffrn_reflns_theta_full        25.0275
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   30.00    --  -15.21 -99.00-150.00   47
  2  ω    -80.00 -36.00   1.00   30.00    --  -15.21-178.00  90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6437
_reflns_number_total             7802
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.9341
_refine_diff_density_min         -2.7301
_refine_diff_density_rms         0.2967
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             10.8662
_refine_ls_goodness_of_fit_ref   1.0660
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    69
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.0660
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+5.0868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1037
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b)
2.c Aromatic/amide H refined with riding coordinates:
 N13(H13), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c)
;
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_refinement_flags_posn
Er1 Er 0.39096(4) 0.56252(2) 0.73691(2) 0.01289(10) Uani 1.000000 .
Fe1 Fe 0.21016(11) 0.72457(7) 0.45851(6) 0.0150(2) Uani 1.000000 .
P1 P 0.2734(2) 0.81459(13) 0.82386(12) 0.0166(4) Uani 1.000000 .
O1 O 0.3165(5) 0.7238(3) 0.7720(3) 0.0186(12) Uani 1.000000 .
O2 O 0.1150(5) 0.6161(4) 0.7880(3) 0.0259(13) Uani 1.000000 .
O3 O 0.2736(5) 0.5646(4) 0.8711(3) 0.0274(13) Uani 1.000000 .
O4 O 0.0354(7) 0.6111(5) 0.9123(4) 0.062(2) Uani 1.000000 .
O5 O 0.4757(5) 0.3954(3) 0.7881(3) 0.0241(13) Uani 1.000000 .
O6 O 0.2795(5) 0.4375(3) 0.7263(3) 0.0269(13) Uani 1.000000 .
O7 O 0.3703(6) 0.2876(4) 0.7620(3) 0.0349(15) Uani 1.000000 .
N1 N 0.1361(7) 0.5986(4) 0.8584(4) 0.0258(16) Uani 1.000000 .
N2 N 0.3746(7) 0.3717(4) 0.7591(4) 0.0252(16) Uani 1.000000 .
N3 N 0.4523(6) 0.5514(4) 0.3671(4) 0.0208(15) Uani 1.000000 .
N7 N 0.0491(6) 0.8344(4) 0.5138(4) 0.0167(14) Uani 1.000000 .
N6 N -0.0850(6) 0.8710(4) 0.4836(4) 0.0207(15) Uani 1.000000 .
N8 N -0.0699(7) 0.7172(4) 0.4138(4) 0.0226(15) Uani 1.000000 .
N9 N 0.0610(6) 0.6631(4) 0.4384(3) 0.0152(13) Uani 1.000000 .
N5 N 0.0240(7) 0.8365(4) 0.3438(4) 0.0200(15) Uani 1.000000 .
N4 N 0.1706(6) 0.7911(4) 0.3582(4) 0.0190(14) Uani 1.000000 .
N10 N 0.4453(7) 0.8259(5) 0.4741(4) 0.0314(17) Uani 1.000000 .
N11 N 0.2794(6) 0.6286(4) 0.6182(4) 0.0175(14) Uani 1.000000 .
N12 N 0.5800(6) 0.5499(4) 0.8247(4) 0.0184(14) Uani 1.000000 .
N13 N 0.7702(7) 0.5841(5) 0.8650(4) 0.0346(18) Uani 1.000000 .
H13 H 0.8447(7) 0.6054(5) 0.8647(4) 0.042(2) Uiso 1.000000 R
N14 N 0.6006(6) 0.6246(4) 0.6797(4) 0.0186(14) Uani 1.000000 .
C1 C 0.0739(8) 0.8652(5) 0.8443(5) 0.0200(18) Uani 1.000000 .
C2 C 0.0010(9) 0.9246(6) 0.9102(5) 0.037(2) Uani 1.000000 .
H2 H 0.0568(9) 0.9378(6) 0.9476(5) 0.044(3) Uiso 1.000000 R
C3 C -0.1535(9) 0.9644(6) 0.9210(5) 0.038(2) Uani 1.000000 .
H3 H -0.2004(9) 1.0044(6) 0.9653(5) 0.045(3) Uiso 1.000000 R
C4 C -0.2382(9) 0.9455(6) 0.8670(5) 0.033(2) Uani 1.000000 .
H4 H -0.3422(9) 0.9716(6) 0.8751(5) 0.040(3) Uiso 1.000000 R
C5 C -0.1687(8) 0.8877(6) 0.8005(5) 0.031(2) Uani 1.000000 .
H5 H -0.2260(8) 0.8755(6) 0.7634(5) 0.037(3) Uiso 1.000000 R
C6 C -0.0152(8) 0.8480(5) 0.7887(5) 0.0230(18) Uani 1.000000 .
H6 H 0.0305(8) 0.8092(5) 0.7435(5) 0.028(2) Uiso 1.000000 R
C7 C 0.3514(8) 0.7961(5) 0.9159(4) 0.0182(17) Uani 1.000000 .
C8 C 0.4883(9) 0.8097(6) 0.9230(5) 0.036(2) Uani 1.000000 .
H8 H 0.5381(9) 0.8310(6) 0.8804(5) 0.043(3) Uiso 1.000000 R
C9 C 0.5492(10) 0.7912(6) 0.9938(6) 0.045(3) Uani 1.000000 .
H9 H 0.6396(10) 0.8014(6) 0.9983(6) 0.054(3) Uiso 1.000000 R
C10 C 0.4807(10) 0.7585(6) 1.0570(5) 0.040(2) Uani 1.000000 .
H10 H 0.5231(10) 0.7477(6) 1.1043(5) 0.048(3) Uiso 1.000000 R
C11 C 0.3462(10) 0.7412(6) 1.0503(5) 0.035(2) Uani 1.000000 .
H11 H 0.2995(10) 0.7172(6) 1.0925(5) 0.042(3) Uiso 1.000000 R
C12 C 0.2834(9) 0.7603(5) 0.9802(5) 0.0263(19) Uani 1.000000 .
H12 H 0.1937(9) 0.7490(5) 0.9757(5) 0.032(2) Uiso 1.000000 R
C13 C 0.3416(7) 0.9041(5) 0.7736(5) 0.0178(17) Uani 1.000000 .
C14 C 0.4023(8) 0.8852(5) 0.6949(5) 0.0265(19) Uani 1.000000 .
H14 H 0.4037(8) 0.8288(5) 0.6687(5) 0.032(2) Uiso 1.000000 R
C15 C 0.4618(8) 0.9516(6) 0.6546(5) 0.034(2) Uani 1.000000 .
H15 H 0.5021(8) 0.9395(6) 0.6018(5) 0.041(3) Uiso 1.000000 R
C16 C 0.4597(9) 1.0332(6) 0.6935(6) 0.039(2) Uani 1.000000 .
H16 H 0.5018(9) 1.0758(6) 0.6673(6) 0.047(3) Uiso 1.000000 R
C17 C 0.3968(9) 1.0547(5) 0.7710(5) 0.032(2) Uani 1.000000 .
H17 H 0.3941(9) 1.1121(5) 0.7959(5) 0.039(3) Uiso 1.000000 R
C18 C 0.3366(8) 0.9898(5) 0.8122(5) 0.0239(19) Uani 1.000000 .
H18 H 0.2939(8) 1.0037(5) 0.8645(5) 0.029(2) Uiso 1.000000 R
C30 C 0.2533(7) 0.6620(5) 0.5579(5) 0.0161(17) Uani 1.000000 .
C20 C -0.1746(8) 0.9460(5) 0.5298(5) 0.028(2) Uani 1.000000 .
H20 H -0.2712(8) 0.9834(5) 0.5212(5) 0.033(2) Uiso 1.000000 R
C21 C -0.1020(8) 0.9588(5) 0.5916(5) 0.028(2) Uani 1.000000 .
H21 H -0.1385(8) 1.0051(5) 0.6329(5) 0.034(2) Uiso 1.000000 R
C22 C 0.0377(8) 0.8882(5) 0.5795(4) 0.0222(18) Uani 1.000000 .
H22 H 0.1129(8) 0.8794(5) 0.6122(4) 0.027(2) Uiso 1.000000 R
C23 C 0.0663(9) 0.5694(5) 0.4317(5) 0.0256(19) Uani 1.000000 .
H23 H 0.1446(9) 0.5158(5) 0.4442(5) 0.031(2) Uiso 1.000000 R
C24 C -0.0633(9) 0.5657(6) 0.4032(5) 0.032(2) Uani 1.000000 .
H24 H -0.0889(9) 0.5105(6) 0.3939(5) 0.039(3) Uiso 1.000000 R
C25 C -0.1462(9) 0.6608(6) 0.3915(5) 0.032(2) Uani 1.000000 .
H25 H -0.2384(9) 0.6819(6) 0.3718(5) 0.038(3) Uiso 1.000000 R
C26 C 0.2562(9) 0.8063(5) 0.2952(5) 0.0263(19) Uani 1.000000 .
H26 H 0.3604(9) 0.7838(5) 0.2892(5) 0.032(2) Uiso 1.000000 R
C27 C 0.1697(10) 0.8600(6) 0.2397(5) 0.038(2) Uani 1.000000 .
H27a H 0.1902(10) 0.9205(6) 0.2307(5) 0.045(3) Uiso 1.000000 R
H27b H 0.1893(10) 0.8235(6) 0.1898(5) 0.045(3) Uiso 1.000000 R
C28 C 0.0225(10) 0.8776(5) 0.2731(5) 0.031(2) Uani 1.000000 .
H28 H -0.0628(10) 0.9121(5) 0.2502(5) 0.037(2) Uiso 1.000000 R
C29 C 0.3593(8) 0.7861(5) 0.4707(5) 0.0201(17) Uani 1.000000 .
C19 C 0.3661(8) 0.6165(5) 0.4040(4) 0.0178(17) Uani 1.000000 .
C31 C 0.6857(8) 0.5905(5) 0.8048(5) 0.0218(18) Uani 1.000000 .
C32 C 0.7171(9) 0.5376(6) 0.9274(5) 0.043(2) Uani 1.000000 .
H32 H 0.7531(9) 0.5237(6) 0.9763(5) 0.052(3) Uiso 1.000000 R
C33 C 0.5962(8) 0.5164(5) 0.8994(5) 0.0230(18) Uani 1.000000 .
H33 H 0.5369(8) 0.4846(5) 0.9274(5) 0.028(2) Uiso 1.000000 R
C34 C 0.7028(7) 0.6298(5) 0.7274(5) 0.0189(17) Uani 1.000000 .
C35 C 0.6121(8) 0.6616(5) 0.6082(5) 0.028(2) Uani 1.000000 .
H35 H 0.5457(8) 0.6567(5) 0.5735(5) 0.034(2) Uiso 1.000000 R
C36 C 0.7137(10) 0.7059(6) 0.5827(6) 0.043(3) Uani 1.000000 .
H36 H 0.7131(10) 0.7335(6) 0.5334(6) 0.051(3) Uiso 1.000000 R
C37 C 0.8152(10) 0.7085(7) 0.6310(6) 0.047(3) Uani 1.000000 .
H37 H 0.8880(10) 0.7366(7) 0.6146(6) 0.056(3) Uiso 1.000000 R
C38 C 0.8119(8) 0.6706(5) 0.7030(5) 0.027(2) Uani 1.000000 .
H38 H 0.8828(8) 0.6719(5) 0.7363(5) 0.033(2) Uiso 1.000000 R
B1 B -0.0996(10) 0.8275(6) 0.4037(5) 0.024(2) Uani 1.000000 .
H1 H -0.2012(10) 0.8605(6) 0.3861(5) 0.029(3) Uiso 1.000000 R
N15 N -0.1037(15) 0.7989(11) 1.0857(8) 0.110(5) Uani 1.000000 .
C39 C -0.0618(15) 0.7392(11) 1.1240(9) 0.068(4) Uani 1.000000 .
C40 C 0.0016(12) 0.6629(8) 1.1815(8) 0.089(5) Uani 1.000000 .
H40a H 0.1085(16) 0.648(4) 1.177(3) 0.134(7) Uiso 1.000000 GR
H40b H -0.041(7) 0.687(2) 1.2344(9) 0.134(7) Uiso 1.000000 GR
H40c H -0.022(8) 0.605(2) 1.170(3) 0.134(7) Uiso 1.000000 GR


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
Er1 O1 2.282(4) . ?
Er1 O2 2.530(5) . ?
Er1 O3 2.422(5) . ?
Er1 O5 2.491(5) . ?
Er1 O6 2.401(4) . ?
Er1 N1 2.911(7) . ?
Er1 N2 2.856(6) . ?
Er1 N3 2.433(6) 2_666 ?
Er1 N11 2.435(6) . ?
Er1 N12 2.422(6) . ?
Er1 N14 2.543(5) . ?
Fe1 N7 1.970(6) . ?
Fe1 N9 1.964(5) . ?
Fe1 N4 1.973(6) . ?
Fe1 C30 1.940(8) . ?
Fe1 C29 1.935(7) . ?
Fe1 C19 1.928(8) . ?
P1 O1 1.505(4) . ?
P1 C1 1.790(7) . ?
P1 C7 1.789(7) . ?
P1 C13 1.809(7) . ?
O2 N1 1.249(8) . ?
O3 N1 1.281(7) . ?
O4 N1 1.218(8) . ?
O5 N2 1.267(7) . ?
O6 N2 1.262(8) . ?
O7 N2 1.238(7) . ?
N3 C19 1.160(9) . ?
N7 N6 1.369(8) . ?
N7 C22 1.339(9) . ?
N6 C20 1.336(9) . ?
N6 B1 1.538(10) . ?
N8 N9 1.349(8) . ?
N8 C25 1.340(8) . ?
N8 B1 1.550(10) . ?
N9 C23 1.353(8) . ?
N5 N4 1.383(8) . ?
N5 C28 1.343(9) . ?
N5 B1 1.506(10) . ?
N4 C26 1.334(9) . ?
N10 C29 1.152(8) . ?
N11 C30 1.152(9) . ?
N12 C31 1.335(8) . ?
N12 C33 1.368(9) . ?
N13 C31 1.354(9) . ?
N13 C32 1.394(11) . ?
N14 C34 1.352(9) . ?
N14 C35 1.337(10) . ?
C1 C2 1.387(10) . ?
C1 C6 1.412(10) . ?
C2 C3 1.382(10) . ?
C3 C4 1.370(11) . ?
C4 C5 1.378(11) . ?
C5 C6 1.374(10) . ?
C7 C8 1.395(10) . ?
C7 C12 1.394(10) . ?
C8 C9 1.381(11) . ?
C9 C10 1.361(12) . ?
C10 C11 1.396(11) . ?
C11 C12 1.379(11) . ?
C13 C14 1.387(10) . ?
C13 C18 1.396(9) . ?
C14 C15 1.411(10) . ?
C15 C16 1.354(11) . ?
C16 C17 1.377(12) . ?
C17 C18 1.404(10) . ?
C20 C21 1.365(11) . ?
C21 C22 1.383(10) . ?
C23 C24 1.390(10) . ?
C24 C25 1.379(11) . ?
C26 C27 1.389(11) . ?
C27 C28 1.391(11) . ?
C31 C34 1.447(10) . ?
C32 C33 1.413(10) . ?
C34 C38 1.380(9) . ?
C35 C36 1.359(10) . ?
C36 C37 1.344(12) . ?
C37 C38 1.343(12) . ?
N15 C39 1.080(16) . ?
C39 C40 1.500(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O1 71.98(15) . . ?
O3 Er1 O1 78.33(17) . . ?
O3 Er1 O2 51.07(17) . . ?
O5 Er1 O1 144.16(17) . . ?
O5 Er1 O2 100.54(16) . . ?
O5 Er1 O3 70.70(17) . . ?
O6 Er1 O1 138.20(16) . . ?
O6 Er1 O2 66.43(16) . . ?
O6 Er1 O3 78.97(17) . . ?
O6 Er1 O5 52.23(16) . . ?
N1 Er1 O1 73.41(16) . . ?
N1 Er1 O2 25.31(16) . . ?
N1 Er1 O3 25.76(17) . . ?
N1 Er1 O5 85.51(17) . . ?
N1 Er1 O6 70.91(17) . . ?
N2 Er1 O1 151.30(17) . . ?
N2 Er1 O2 83.91(16) . . ?
N2 Er1 O3 74.39(17) . . ?
N2 Er1 O5 26.30(16) . . ?
N2 Er1 O6 25.99(17) . . ?
N2 Er1 N1 78.14(17) . . ?
N3 Er1 O1 140.11(17) 2_666 . ?
N3 Er1 O2 134.17(17) 2_666 . ?
N3 Er1 O3 140.43(18) 2_666 . ?
N3 Er1 O5 69.98(18) 2_666 . ?
N3 Er1 O6 73.73(18) 2_666 . ?
N3 Er1 N1 144.47(17) 2_666 . ?
N3 Er1 N2 68.46(18) 2_666 . ?
N11 Er1 O1 81.14(17) . . ?
N11 Er1 O2 79.04(18) . . ?
N11 Er1 O3 129.74(18) . . ?
N11 Er1 O5 132.98(17) . . ?
N11 Er1 O6 87.11(18) . . ?
N11 Er1 N1 104.18(19) . . ?
N11 Er1 N2 109.85(18) . . ?
N11 Er1 N3 77.2(2) . 2_666 ?
N12 Er1 O1 83.66(18) . . ?
N12 Er1 O2 121.50(18) . . ?
N12 Er1 O3 72.62(18) . . ?
N12 Er1 O5 70.40(17) . . ?
N12 Er1 O6 121.64(19) . . ?
N12 Er1 N1 97.31(19) . . ?
N12 Er1 N2 96.44(19) . . ?
N12 Er1 N3 98.09(19) . 2_666 ?
N12 Er1 N11 148.77(19) . . ?
N14 Er1 O1 73.46(17) . . ?
N14 Er1 O2 143.19(17) . . ?
N14 Er1 O3 131.65(18) . . ?
N14 Er1 O5 114.94(17) . . ?
N14 Er1 O6 144.84(18) . . ?
N14 Er1 N1 144.25(17) . . ?
N14 Er1 N2 132.72(18) . . ?
N14 Er1 N3 71.15(18) . 2_666 ?
N14 Er1 N11 83.55(19) . . ?
N14 Er1 N12 66.0(2) . . ?
N9 Fe1 N7 89.5(2) . . ?
N4 Fe1 N7 88.7(2) . . ?
N4 Fe1 N9 87.1(2) . . ?
C30 Fe1 N7 91.0(3) . . ?
C30 Fe1 N9 94.9(2) . . ?
C30 Fe1 N4 178.0(2) . . ?
C29 Fe1 N7 92.0(3) . . ?
C29 Fe1 N9 176.2(3) . . ?
C29 Fe1 N4 89.4(3) . . ?
C29 Fe1 C30 88.6(3) . . ?
C19 Fe1 N7 179.3(2) . . ?
C19 Fe1 N9 89.8(2) . . ?
C19 Fe1 N4 91.2(3) . . ?
C19 Fe1 C30 89.1(3) . . ?
C19 Fe1 C29 88.6(3) . . ?
C1 P1 O1 110.6(3) . . ?
C7 P1 O1 113.7(3) . . ?
C7 P1 C1 108.4(4) . . ?
C13 P1 O1 109.5(3) . . ?
C13 P1 C1 108.1(3) . . ?
C13 P1 C7 106.3(3) . . ?
P1 O1 Er1 159.3(3) . . ?
N1 O2 Er1 94.7(4) . . ?
N1 O3 Er1 99.0(4) . . ?
N2 O5 Er1 93.1(4) . . ?
N2 O6 Er1 97.6(4) . . ?
O2 N1 Er1 60.0(4) . . ?
O3 N1 Er1 55.3(4) . . ?
O3 N1 O2 115.3(6) . . ?
O4 N1 Er1 176.1(6) . . ?
O4 N1 O2 123.8(7) . . ?
O4 N1 O3 120.9(7) . . ?
O5 N2 Er1 60.6(3) . . ?
O6 N2 Er1 56.4(3) . . ?
O6 N2 O5 116.8(5) . . ?
O7 N2 Er1 174.7(5) . . ?
O7 N2 O5 121.6(6) . . ?
O7 N2 O6 121.6(6) . . ?
C19 N3 Er1 166.2(6) . 2_666 ?
N6 N7 Fe1 119.9(4) . . ?
C22 N7 Fe1 133.8(5) . . ?
C22 N7 N6 106.3(6) . . ?
C20 N6 N7 109.2(6) . . ?
B1 N6 N7 117.6(6) . . ?
B1 N6 C20 133.0(7) . . ?
C25 N8 N9 110.9(6) . . ?
B1 N8 N9 118.7(5) . . ?
B1 N8 C25 129.8(7) . . ?
N8 N9 Fe1 119.6(4) . . ?
C23 N9 Fe1 133.2(5) . . ?
C23 N9 N8 106.3(5) . . ?
C28 N5 N4 109.5(6) . . ?
B1 N5 N4 118.2(6) . . ?
B1 N5 C28 132.2(7) . . ?
N5 N4 Fe1 119.2(5) . . ?
C26 N4 Fe1 134.8(5) . . ?
C26 N4 N5 106.0(6) . . ?
C30 N11 Er1 166.6(5) . . ?
C31 N12 Er1 119.2(5) . . ?
C33 N12 Er1 132.7(4) . . ?
C33 N12 C31 107.8(6) . . ?
C32 N13 C31 109.2(7) . . ?
C34 N14 Er1 118.1(5) . . ?
C35 N14 Er1 125.7(5) . . ?
C35 N14 C34 115.8(6) . . ?
C2 C1 P1 123.9(6) . . ?
C6 C1 P1 118.5(6) . . ?
C6 C1 C2 117.6(7) . . ?
C3 C2 C1 121.0(8) . . ?
C4 C3 C2 120.6(8) . . ?
C5 C4 C3 119.7(7) . . ?
C6 C5 C4 120.4(7) . . ?
C5 C6 C1 120.7(7) . . ?
C8 C7 P1 120.6(6) . . ?
C12 C7 P1 120.9(5) . . ?
C12 C7 C8 118.4(7) . . ?
C9 C8 C7 119.5(8) . . ?
C10 C9 C8 122.0(8) . . ?
C11 C10 C9 119.4(8) . . ?
C12 C11 C10 119.2(8) . . ?
C11 C12 C7 121.5(7) . . ?
C14 C13 P1 118.4(5) . . ?
C18 C13 P1 121.7(6) . . ?
C18 C13 C14 119.9(6) . . ?
C15 C14 C13 119.9(7) . . ?
C16 C15 C14 119.4(8) . . ?
C17 C16 C15 121.7(8) . . ?
C18 C17 C16 119.9(7) . . ?
C17 C18 C13 119.1(7) . . ?
N11 C30 Fe1 177.0(6) . . ?
C21 C20 N6 109.2(7) . . ?
C22 C21 C20 105.2(7) . . ?
C21 C22 N7 110.2(7) . . ?
C24 C23 N9 109.5(7) . . ?
C25 C24 C23 105.7(6) . . ?
C24 C25 N8 107.7(7) . . ?
C27 C26 N4 111.3(7) . . ?
C28 C27 C26 104.6(8) . . ?
C27 C28 N5 108.6(8) . . ?
N10 C29 Fe1 175.9(7) . . ?
N3 C19 Fe1 174.8(6) . . ?
N13 C31 N12 109.8(7) . . ?
C34 C31 N12 121.5(7) . . ?
C34 C31 N13 128.6(7) . . ?
C33 C32 N13 104.0(7) . . ?
C32 C33 N12 109.2(7) . . ?
C31 C34 N14 114.4(6) . . ?
C38 C34 N14 121.6(7) . . ?
C38 C34 C31 124.0(7) . . ?
C36 C35 N14 124.7(8) . . ?
C37 C36 C35 117.9(9) . . ?
C38 C37 C36 120.3(8) . . ?
C37 C38 C34 119.6(8) . . ?
N8 B1 N6 107.5(7) . . ?
N5 B1 N6 108.3(6) . . ?
N5 B1 N8 106.5(6) . . ?
C40 C39 N15 174.4(17) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_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_shi_4156_divi
_database_code_depnum_ccdc_archive 'CCDC 1969475'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Petru Poni Institute of Macromolecular Chemistry, Romanian Academy
Romania
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 B Fe N14 O7 P Pr, C2 H3 N'
_chemical_formula_sum            'C40 H35 B Fe N15 O7 P Pr'
_chemical_formula_weight         1076.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N6O5Fe1Pr1
_chemical_oxdiff_usercomment     FePr
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4135(12)
_cell_length_b                   14.706(2)
_cell_length_c                   17.150(2)
_cell_angle_alpha                90.040(11)
_cell_angle_beta                 96.873(11)
_cell_angle_gamma                108.553(12)
_cell_volume                     2232.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      24.4560
_cell_measurement_theta_min      1.8300
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.2843
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16618
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  57.00   1.00   80.00    --   17.79 -99.00 150.00   59
  2  ω    -24.00  21.00   1.00   80.00    --  -15.44 -99.00 -30.00   45
  3  ω    -48.00  -6.00   1.00   80.00    --   17.79 -57.00   0.00   42
  4  ω    -43.00  33.00   1.00   80.00    --   17.79 -57.00  30.00   76
  5  ω    -48.00  -8.00   1.00   80.00    --   17.79 -77.00 150.00   40
  6  ω     -9.00  85.00   1.00   80.00    --   17.79  77.00 -90.00   94
  7  ω     41.00  75.00   1.00   80.00    --   17.79  57.00-180.00   34
  8  ω     40.00  59.00   1.00   80.00    --   17.79 178.00-150.00   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0714967000
_diffrn_orient_matrix_UB_12      -0.0162349000
_diffrn_orient_matrix_UB_13      -0.0233193000
_diffrn_orient_matrix_UB_21      0.0184344000
_diffrn_orient_matrix_UB_22      -0.0392990000
_diffrn_orient_matrix_UB_23      -0.0148406000
_diffrn_orient_matrix_UB_31      -0.0311146000
_diffrn_orient_matrix_UB_32      -0.0280111000
_diffrn_orient_matrix_UB_33      0.0312146000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3990
_reflns_number_total             7882
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.542
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N13(H13), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.61758(7) 0.56161(5) 0.74102(4) 0.0227(2) Uani 1 1 d . . . . .
Fe1 Fe 0.21016(18) 0.27308(12) 0.54123(9) 0.0225(5) Uani 1 1 d . . . . .
P1 P 0.7329(4) 0.8194(2) 0.82320(19) 0.0262(8) Uani 1 1 d . . . . .
O1 O 0.6920(8) 0.7296(6) 0.7727(5) 0.033(2) Uiso 1 1 d . . . . .
O2 O 0.8999(8) 0.6135(6) 0.8104(5) 0.030(2) Uiso 1 1 d . . . . .
O3 O 0.7242(9) 0.5630(6) 0.8859(5) 0.037(2) Uiso 1 1 d . . . . .
O4 O 0.9604(11) 0.5983(7) 0.9366(6) 0.062(3) Uiso 1 1 d . . . . .
O5 O 0.5303(9) 0.3889(6) 0.7935(5) 0.041(2) Uiso 1 1 d . . . . .
O6 O 0.7357(9) 0.4306(6) 0.7374(5) 0.039(2) Uiso 1 1 d . . . . .
O7 O 0.6322(10) 0.2820(7) 0.7699(5) 0.054(3) Uiso 1 1 d . . . . .
N1 N 0.8620(11) 0.5935(7) 0.8775(6) 0.032(3) Uiso 1 1 d . . . . .
N2 N 0.6331(12) 0.3683(8) 0.7681(6) 0.041(3) Uiso 1 1 d . . . . .
N3 N 0.4625(11) 0.4434(7) 0.6299(6) 0.033(3) Uiso 1 1 d . . . . .
N4 N 0.1756(10) 0.2059(7) 0.6413(5) 0.024(2) Uiso 1 1 d . . . . .
N5 N 0.0341(12) 0.1637(8) 0.6580(6) 0.039(3) Uiso 1 1 d . . . . .
N6 N -0.0842(10) 0.1280(7) 0.5196(6) 0.029(3) Uiso 1 1 d . . . . .
N7 N 0.0464(10) 0.1636(7) 0.4871(5) 0.021(2) Uiso 1 1 d . . . . .
N8 N -0.0702(11) 0.2786(8) 0.5883(6) 0.033(3) Uiso 1 1 d . . . . .
N9 N 0.0613(10) 0.3334(7) 0.5639(5) 0.021(2) Uiso 1 1 d . . . . .
N10 N 0.4478(12) 0.1742(8) 0.5209(6) 0.043(3) Uiso 1 1 d . . . . .
N11 N 0.2606(10) 0.3677(7) 0.3827(5) 0.026(2) Uiso 1 1 d . . . . .
N12 N 0.4116(10) 0.5485(7) 0.8263(6) 0.030(3) Uiso 1 1 d . . . . .
N13 N 0.2131(11) 0.5826(7) 0.8610(6) 0.036(3) Uiso 1 1 d . . . . .
H13 H 0.136836 0.603151 0.858988 0.044 Uiso 1 1 calc R . . . .
N14 N 0.3888(10) 0.6228(7) 0.6809(6) 0.030(3) Uiso 1 1 d . . . . .
C1 C 0.6531(14) 0.7998(9) 0.9131(7) 0.031(3) Uiso 1 1 d . . . . .
C2 C 0.7241(14) 0.7671(9) 0.9782(7) 0.038(3) Uiso 1 1 d . . . . .
H2 H 0.818029 0.759781 0.975634 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6577(14) 0.7455(10) 1.0460(8) 0.046(4) Uiso 1 1 d . . . . .
H3 H 0.705754 0.722529 1.088328 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5178(15) 0.7581(10) 1.0512(8) 0.045(4) Uiso 1 1 d . . . . .
H4 H 0.473689 0.746086 1.097413 0.054 Uiso 1 1 calc R . . . .
C5 C 0.4477(16) 0.7883(10) 0.9870(8) 0.050(4) Uiso 1 1 d . . . . .
H5 H 0.352786 0.794508 0.988578 0.060 Uiso 1 1 calc R . . . .
C6 C 0.5178(13) 0.8103(9) 0.9184(7) 0.033(3) Uiso 1 1 d . . . . .
H6 H 0.469544 0.832534 0.875716 0.040 Uiso 1 1 calc R . . . .
C7 C 0.9345(13) 0.8703(9) 0.8440(7) 0.028(3) Uiso 1 1 d . . . . .
C8 C 1.0224(12) 0.8486(9) 0.7934(7) 0.026(3) Uiso 1 1 d . . . . .
H8 H 0.976337 0.806665 0.750465 0.031 Uiso 1 1 calc R . . . .
C9 C 1.1769(14) 0.8875(10) 0.8048(8) 0.041(4) Uiso 1 1 d . . . . .
H9 H 1.234425 0.871832 0.769799 0.049 Uiso 1 1 calc R . . . .
C10 C 1.2467(14) 0.9499(9) 0.8684(7) 0.035(3) Uiso 1 1 d . . . . .
H10 H 1.351339 0.976675 0.876101 0.042 Uiso 1 1 calc R . . . .
C11 C 1.1620(14) 0.9722(10) 0.9200(8) 0.044(4) Uiso 1 1 d . . . . .
H11 H 1.207678 1.012832 0.963771 0.052 Uiso 1 1 calc R . . . .
C12 C 1.0028(14) 0.9319(10) 0.9053(8) 0.042(4) Uiso 1 1 d . . . . .
H12 H 0.943919 0.948506 0.939005 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6592(12) 0.9059(9) 0.7724(7) 0.023(3) Uiso 1 1 d . . . . .
C14 C 0.5981(14) 0.8844(10) 0.6948(8) 0.042(4) Uiso 1 1 d . . . . .
H14 H 0.598189 0.828109 0.670153 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5371(15) 0.9461(10) 0.6540(8) 0.047(4) Uiso 1 1 d . . . . .
H15 H 0.495693 0.931267 0.601695 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5367(14) 1.0313(11) 0.6904(8) 0.049(4) Uiso 1 1 d . . . . .
H16 H 0.493518 1.072243 0.662591 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5999(14) 1.0543(11) 0.7668(8) 0.049(4) Uiso 1 1 d . . . . .
H17 H 0.600443 1.111264 0.790511 0.059 Uiso 1 1 calc R . . . .
C18 C 0.6635(14) 0.9929(10) 0.8094(8) 0.039(4) Uiso 1 1 d . . . . .
H18 H 0.707748 1.008813 0.861136 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3724(13) 0.3794(9) 0.5950(7) 0.034(3) Uiso 1 1 d . . . . .
C20 C 0.0377(15) 0.1241(10) 0.7281(8) 0.042(4) Uiso 1 1 d . . . . .
H20 H -0.045936 0.091151 0.752377 0.051 Uiso 1 1 calc R . . . .
C21 C 0.1867(14) 0.1406(9) 0.7582(8) 0.040(4) Uiso 1 1 d . . . . .
H21 H 0.224485 0.120633 0.805348 0.048 Uiso 1 1 calc R . . . .
C22 C 0.2667(13) 0.1938(9) 0.7017(7) 0.028(3) Uiso 1 1 d . . . . .
H22 H 0.371562 0.217828 0.705985 0.034 Uiso 1 1 calc R . . . .
C23 C 0.0317(13) 0.1114(8) 0.4220(7) 0.028(3) Uiso 1 1 d . . . . .
H23 H 0.105427 0.119992 0.388684 0.033 Uiso 1 1 calc R . . . .
C24 C -0.1089(13) 0.0422(9) 0.4108(7) 0.032(3) Uiso 1 1 d . . . . .
H24 H -0.147247 -0.003705 0.369726 0.038 Uiso 1 1 calc R . . . .
C25 C -0.1797(15) 0.0557(10) 0.4730(7) 0.041(4) Uiso 1 1 d . . . . .
H25 H -0.277558 0.020634 0.481387 0.050 Uiso 1 1 calc R . . . .
C26 C 0.0639(13) 0.4263(9) 0.5679(7) 0.031(3) Uiso 1 1 d . . . . .
H26 H 0.139495 0.478920 0.552927 0.037 Uiso 1 1 calc R . . . .
C27 C -0.0657(14) 0.4296(10) 0.5981(7) 0.042(4) Uiso 1 1 d . . . . .
H27 H -0.092865 0.483929 0.606783 0.050 Uiso 1 1 calc R . . . .
C28 C -0.1444(15) 0.3371(10) 0.6124(8) 0.047(4) Uiso 1 1 d . . . . .
H28 H -0.233889 0.317406 0.634952 0.057 Uiso 1 1 calc R . . . .
C29 C 0.3592(13) 0.2108(9) 0.5278(7) 0.028(3) Uiso 1 1 d . . . . .
C30 C 0.2432(11) 0.3357(8) 0.4430(6) 0.018(3) Uiso 1 1 d . . . . .
C31 C 0.3007(12) 0.5873(8) 0.8023(7) 0.021(3) Uiso 1 1 d . . . . .
C32 C 0.2676(16) 0.5392(10) 0.9250(9) 0.052(4) Uiso 1 1 d . . . . .
H32 H 0.229086 0.526128 0.972732 0.062 Uiso 1 1 calc R . . . .
C33 C 0.3893(14) 0.5200(9) 0.9023(7) 0.037(3) Uiso 1 1 d . . . . .
H33 H 0.449663 0.491612 0.933678 0.044 Uiso 1 1 calc R . . . .
C34 C 0.2907(13) 0.6267(9) 0.7272(7) 0.025(3) Uiso 1 1 d . . . . .
C35 C 0.3877(14) 0.6582(9) 0.6107(7) 0.033(3) Uiso 1 1 d . . . . .
H35 H 0.458384 0.653069 0.578898 0.040 Uiso 1 1 calc R . . . .
C36 C 0.2804(14) 0.7045(9) 0.5818(8) 0.039(4) Uiso 1 1 d . . . . .
H36 H 0.280421 0.730819 0.532543 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1794(15) 0.7078(10) 0.6301(8) 0.048(4) Uiso 1 1 d . . . . .
H37 H 0.108572 0.738044 0.613824 0.057 Uiso 1 1 calc R . . . .
C38 C 0.1772(13) 0.6691(9) 0.7010(7) 0.033(3) Uiso 1 1 d . . . . .
H38 H 0.103358 0.669731 0.732279 0.039 Uiso 1 1 calc R . . . .
B1 B -0.0992(16) 0.1698(11) 0.5984(8) 0.029(4) Uiso 1 1 d . . . . .
H1 H -0.203611 0.135649 0.617759 0.035 Uiso 1 1 d R . . . .
N15 N 0.895(2) 1.1861(14) 0.9154(10) 0.101(7) Uani 1 1 d . . . . .
C39 C 0.936(2) 1.2534(15) 0.8793(12) 0.071(6) Uani 1 1 d . . . . .
C40 C 1.003(2) 1.3304(13) 0.8285(13) 0.118(9) Uani 1 1 d . . . . .
H40A H 0.940181 1.321762 0.778913 0.177 Uiso 1 1 calc GR . . . .
H40B H 1.101551 1.329298 0.820261 0.177 Uiso 1 1 calc GR . . . .
H40C H 1.011523 1.391003 0.852915 0.177 Uiso 1 1 calc GR . . . .


_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
Pr1 O1 2.386(8) . ?
Pr1 O2 2.648(8) . ?
Pr1 O3 2.563(8) . ?
Pr1 O5 2.606(9) . ?
Pr1 O6 2.517(10) . ?
Pr1 N1 3.003(11) . ?
Pr1 N2 2.928(13) . ?
Pr1 N3 2.550(9) . ?
Pr1 N11 2.593(9) 2_666 ?
Pr1 N12 2.525(9) . ?
Pr1 N14 2.686(11) . ?
Fe1 N4 1.990(10) . ?
Fe1 N7 1.976(8) . ?
Fe1 N9 1.955(10) . ?
Fe1 C19 1.941(12) . ?
Fe1 C29 1.938(14) . ?
Fe1 C30 1.930(12) . ?
P1 O1 1.496(8) . ?
P1 C1 1.779(12) . ?
P1 C7 1.794(12) . ?
P1 C13 1.810(14) . ?
O2 N1 1.255(11) . ?
O3 N1 1.256(11) . ?
O4 N1 1.274(13) . ?
O5 N2 1.228(12) . ?
O6 N2 1.268(11) . ?
O7 N2 1.267(14) . ?
N3 C19 1.154(12) . ?
N4 N5 1.344(11) . ?
N4 C22 1.313(15) . ?
N5 C20 1.337(16) . ?
N5 B1 1.547(19) . ?
N6 N7 1.360(11) . ?
N6 C25 1.341(13) . ?
N6 B1 1.525(15) . ?
N7 C23 1.322(12) . ?
N8 N9 1.359(11) . ?
N8 C28 1.361(16) . ?
N8 B1 1.549(18) . ?
N9 C26 1.360(15) . ?
N10 C29 1.144(16) . ?
N11 C30 1.145(13) . ?
N12 C31 1.364(16) . ?
N12 C33 1.389(14) . ?
N13 C31 1.365(13) . ?
N13 C32 1.396(19) . ?
N14 C34 1.303(13) . ?
N14 C35 1.312(15) . ?
C1 C2 1.397(19) . ?
C1 C6 1.344(16) . ?
C2 C3 1.375(15) . ?
C3 C4 1.400(18) . ?
C4 C5 1.36(2) . ?
C5 C6 1.405(15) . ?
C7 C8 1.371(14) . ?
C7 C12 1.343(14) . ?
C8 C9 1.372(15) . ?
C9 C10 1.381(15) . ?
C10 C11 1.364(15) . ?
C11 C12 1.416(16) . ?
C13 C14 1.380(16) . ?
C13 C18 1.414(16) . ?
C14 C15 1.37(2) . ?
C15 C16 1.401(18) . ?
C16 C17 1.367(17) . ?
C17 C18 1.40(2) . ?
C20 C21 1.379(17) . ?
C21 C22 1.385(15) . ?
C23 C24 1.380(14) . ?
C24 C25 1.370(14) . ?
C26 C27 1.396(15) . ?
C27 C28 1.364(17) . ?
C31 C34 1.418(16) . ?
C32 C33 1.362(17) . ?
C34 C38 1.428(18) . ?
C35 C36 1.431(19) . ?
C36 C37 1.345(15) . ?
C37 C38 1.342(18) . ?
N15 C39 1.15(2) . ?
C39 C40 1.45(2) . ?

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 Pr1 O2 72.9(3) . . ?
O1 Pr1 O3 80.3(3) . . ?
O1 Pr1 O5 146.3(3) . . ?
O1 Pr1 O6 138.9(3) . . ?
O1 Pr1 N1 75.6(3) . . ?
O1 Pr1 N2 152.5(3) . . ?
O1 Pr1 N3 138.5(3) . . ?
O1 Pr1 N11 78.9(3) . 2_666 ?
O1 Pr1 N12 85.0(3) . . ?
O1 Pr1 N14 73.0(3) . . ?
O2 Pr1 N1 24.6(2) . . ?
O2 Pr1 N2 82.8(3) . . ?
O2 Pr1 N14 145.6(3) . . ?
O3 Pr1 O2 49.1(2) . . ?
O3 Pr1 O5 69.7(3) . . ?
O3 Pr1 N1 24.5(2) . . ?
O3 Pr1 N2 74.1(3) . . ?
O3 Pr1 N11 132.9(3) . 2_666 ?
O3 Pr1 N14 127.8(3) . . ?
O5 Pr1 O2 97.3(3) . . ?
O5 Pr1 N1 82.7(3) . . ?
O5 Pr1 N2 24.8(2) . . ?
O5 Pr1 N14 113.8(3) . . ?
O6 Pr1 O2 66.7(3) . . ?
O6 Pr1 O3 79.2(3) . . ?
O6 Pr1 O5 50.2(3) . . ?
O6 Pr1 N1 71.0(3) . . ?
O6 Pr1 N2 25.5(2) . . ?
O6 Pr1 N3 73.6(3) . . ?
O6 Pr1 N11 89.8(3) . 2_666 ?
O6 Pr1 N12 120.3(3) . . ?
O6 Pr1 N14 145.7(3) . . ?
N2 Pr1 N1 76.9(3) . . ?
N3 Pr1 O2 135.7(3) . . ?
N3 Pr1 O3 140.0(3) . . ?
N3 Pr1 O5 70.4(3) . . ?
N3 Pr1 N1 144.2(3) . . ?
N3 Pr1 N2 68.7(3) . . ?
N3 Pr1 N11 76.3(3) . 2_666 ?
N3 Pr1 N14 72.2(3) . . ?
N11 Pr1 O2 84.4(3) 2_666 . ?
N11 Pr1 O5 133.3(3) 2_666 . ?
N11 Pr1 N1 108.8(3) 2_666 . ?
N11 Pr1 N2 111.8(3) 2_666 . ?
N11 Pr1 N14 84.8(3) 2_666 . ?
N12 Pr1 O2 117.8(3) . . ?
N12 Pr1 O3 70.5(3) . . ?
N12 Pr1 O5 71.0(3) . . ?
N12 Pr1 N1 94.2(3) . . ?
N12 Pr1 N2 95.6(3) . . ?
N12 Pr1 N3 98.7(3) . . ?
N12 Pr1 N11 147.3(4) . 2_666 ?
N12 Pr1 N14 63.2(3) . . ?
N14 Pr1 N1 142.5(3) . . ?
N14 Pr1 N2 131.5(3) . . ?
N7 Fe1 N4 88.1(4) . . ?
N9 Fe1 N4 87.1(4) . . ?
N9 Fe1 N7 89.9(4) . . ?
C19 Fe1 N4 91.4(5) . . ?
C19 Fe1 N7 179.2(6) . . ?
C19 Fe1 N9 90.7(5) . . ?
C29 Fe1 N4 88.5(5) . . ?
C29 Fe1 N7 91.4(4) . . ?
C29 Fe1 N9 175.3(5) . . ?
C29 Fe1 C19 88.0(5) . . ?
C30 Fe1 N4 178.8(4) . . ?
C30 Fe1 N7 91.0(4) . . ?
C30 Fe1 N9 93.7(5) . . ?
C30 Fe1 C19 89.5(5) . . ?
C30 Fe1 C29 90.7(5) . . ?
O1 P1 C1 112.6(5) . . ?
O1 P1 C7 110.2(5) . . ?
O1 P1 C13 109.6(5) . . ?
C1 P1 C7 109.3(6) . . ?
C1 P1 C13 106.2(6) . . ?
C7 P1 C13 108.9(6) . . ?
P1 O1 Pr1 157.9(5) . . ?
N1 O2 Pr1 93.7(6) . . ?
N1 O3 Pr1 97.8(6) . . ?
N2 O5 Pr1 92.5(7) . . ?
N2 O6 Pr1 95.7(8) . . ?
O2 N1 Pr1 61.6(6) . . ?
O2 N1 O3 119.4(10) . . ?
O2 N1 O4 121.1(10) . . ?
O3 N1 Pr1 57.7(6) . . ?
O3 N1 O4 119.4(10) . . ?
O4 N1 Pr1 174.4(9) . . ?
O5 N2 Pr1 62.8(7) . . ?
O5 N2 O6 121.3(12) . . ?
O5 N2 O7 118.8(11) . . ?
O6 N2 Pr1 58.8(7) . . ?
O7 N2 Pr1 172.0(9) . . ?
O7 N2 O6 119.8(12) . . ?
C19 N3 Pr1 162.5(9) . . ?
N5 N4 Fe1 120.1(8) . . ?
C22 N4 Fe1 133.3(8) . . ?
C22 N4 N5 106.6(10) . . ?
N4 N5 B1 118.5(11) . . ?
C20 N5 N4 109.9(11) . . ?
C20 N5 B1 131.6(11) . . ?
N7 N6 B1 119.8(9) . . ?
C25 N6 N7 108.9(9) . . ?
C25 N6 B1 131.2(10) . . ?
N6 N7 Fe1 118.9(7) . . ?
C23 N7 Fe1 134.0(7) . . ?
C23 N7 N6 107.1(8) . . ?
N9 N8 C28 109.0(10) . . ?
N9 N8 B1 119.6(11) . . ?
C28 N8 B1 130.4(10) . . ?
N8 N9 Fe1 119.3(8) . . ?
N8 N9 C26 107.3(10) . . ?
C26 N9 Fe1 133.1(8) . . ?
C30 N11 Pr1 162.5(9) . 2_666 ?
C31 N12 Pr1 119.3(8) . . ?
C31 N12 C33 105.5(10) . . ?
C33 N12 Pr1 134.6(9) . . ?
C31 N13 C32 108.9(12) . . ?
C34 N14 Pr1 117.5(9) . . ?
C34 N14 C35 121.6(13) . . ?
C35 N14 Pr1 120.4(8) . . ?
C2 C1 P1 121.0(11) . . ?
C6 C1 P1 120.6(11) . . ?
C6 C1 C2 118.2(12) . . ?
C3 C2 C1 121.2(14) . . ?
C2 C3 C4 120.0(15) . . ?
C5 C4 C3 118.5(14) . . ?
C4 C5 C6 120.5(15) . . ?
C1 C6 C5 121.5(14) . . ?
C8 C7 P1 118.7(8) . . ?
C12 C7 P1 122.8(10) . . ?
C12 C7 C8 118.4(11) . . ?
C7 C8 C9 121.5(11) . . ?
C8 C9 C10 119.9(12) . . ?
C11 C10 C9 119.9(12) . . ?
C10 C11 C12 118.4(12) . . ?
C7 C12 C11 121.9(12) . . ?
C14 C13 P1 117.4(10) . . ?
C14 C13 C18 120.2(14) . . ?
C18 C13 P1 122.3(10) . . ?
C15 C14 C13 120.0(14) . . ?
C14 C15 C16 120.5(14) . . ?
C17 C16 C15 120.0(17) . . ?
C16 C17 C18 120.6(15) . . ?
C17 C18 C13 118.7(13) . . ?
N3 C19 Fe1 175.8(11) . . ?
N5 C20 C21 108.4(12) . . ?
C20 C21 C22 103.8(13) . . ?
N4 C22 C21 111.3(11) . . ?
N7 C23 C24 110.3(10) . . ?
C25 C24 C23 105.2(11) . . ?
N6 C25 C24 108.5(10) . . ?
N9 C26 C27 108.8(11) . . ?
C28 C27 C26 106.2(14) . . ?
N8 C28 C27 108.6(12) . . ?
N10 C29 Fe1 179.1(12) . . ?
N11 C30 Fe1 176.0(10) . . ?
N12 C31 N13 109.4(11) . . ?
N12 C31 C34 121.3(11) . . ?
N13 C31 C34 129.3(13) . . ?
C33 C32 N13 105.0(12) . . ?
C32 C33 N12 111.2(14) . . ?
N14 C34 C31 117.9(13) . . ?
N14 C34 C38 119.6(12) . . ?
C31 C34 C38 122.5(11) . . ?
N14 C35 C36 121.7(12) . . ?
C37 C36 C35 116.1(14) . . ?
C38 C37 C36 122.4(16) . . ?
C37 C38 C34 118.5(12) . . ?
N5 B1 N8 105.0(10) . . ?
N6 B1 N5 107.5(11) . . ?
N6 B1 N8 106.8(11) . . ?
N15 C39 C40 171(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.769
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
