# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- NdFeDMA_EXC.cif'

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        'Bo B. Iversen'
_publ_contact_author_address     
;Department of Chemistry
University of Aarhus
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
_publ_contact_author_email       bo@chem.au.dk
_publ_contact_author_phone       '+45 8942 3969'
_publ_contact_author_fax         '+45 8619 6199'

loop_
_publ_author_name
_publ_author_address
H.Svendsen
;Department of Chemistry
University of Aarhus
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
J.Overgaard
;Department of Chemistry
University of Aarhus
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
Yu.Chen
;ChemMatCARS beam line
The university of Chicago
Advanced Photon Source
Argonne, IL 60439
USA
;
B.B.Iversen
;Department of Chemistry
University of Aarhus
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
#====================================================================
data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 823987'
#TrackingRef '- NdFeDMA_EXC.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
NdFeDMA Excited state
;
_chemical_name_common            'NdFeDMA Excited state'
_chemical_melting_point          ?
_chemical_formula_moiety         'Fe C6 N6, Nd C16 H50 N4 O11'
_chemical_formula_sum            'C22 H50 Fe N10 Nd O11'
_chemical_formula_weight         830.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1985 0.3063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.9799 1.1650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.1884(9)
_cell_length_b                   14.0217(9)
_cell_length_c                   17.8732(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4405(15)
_cell_angle_gamma                90.00
_cell_volume                     3554.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    15(2)
_cell_measurement_reflns_used    5320
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      15(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       \f-scans
_diffrn_detector_area_resol_mean 12.00
_diffrn_standards_number         0
_diffrn_reflns_number            104191
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         21.21
_reflns_number_total             17005
_reflns_number_gt                9534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT+ (Bruker-AXS. Madison WI)'
_computing_data_reduction        
'SADABS (Sheldrick, 1997), SORTAV (Blessing, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17005
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.536
_refine_ls_restrained_S_all      1.536
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.2103 0.2545 0.0742 0.007 Uani 0.3891(19) 1 d P A 1
O1 O 0.3640 0.2570 0.0088 0.013 Uani 0.3891(19) 1 d P A 1
H1A H 0.4198 0.2316 0.0327 0.015 Uiso 0.3891(19) 1 d P A 1
H1B H 0.3822 0.3139 -0.0178 0.015 Uiso 0.3891(19) 1 d P A 1
O2 O 0.1254 0.1391 0.1545 0.017 Uani 0.3891(19) 1 d P A 1
H2A H 0.1441 0.0792 0.1769 0.020 Uiso 0.3891(19) 1 d P A 1
H2B H 0.0635 0.1521 0.1722 0.020 Uiso 0.3891(19) 1 d P A 1
O3 O 0.0432 0.2544 0.0374 0.016 Uani 0.3891(19) 1 d P A 1
H3A H 0.0038 0.2481 0.0807 0.020 Uiso 0.3891(19) 1 d P A 1
H3B H 0.0159 0.2603 -0.0127 0.020 Uiso 0.3891(19) 1 d P A 1
O4 O 0.3071 0.3901 0.1192 0.017 Uani 0.3891(19) 1 d P A 1
H4A H 0.2861 0.4352 0.1562 0.020 Uiso 0.3891(19) 1 d P A 1
H4B H 0.3731 0.3976 0.1110 0.020 Uiso 0.3891(19) 1 d P A 1
O30 O 0.2092 0.1187 -0.0045 0.017 Uani 0.3891(19) 1 d P A 1
N30 N 0.2023 -0.0380 -0.0254 0.011 Uani 0.3088(15) 1 d P A 3
C30 C 0.2437 0.0451 -0.0341 0.012 Uani 0.3088(15) 1 d P A 3
C33 C 0.3317 0.0463 -0.0794 0.023 Uani 0.3088(15) 1 d P A 3
H33A H 0.3563 0.1100 -0.0811 0.035 Uiso 0.3088(15) 1 calc PR A 3
H33B H 0.3171 0.0248 -0.1294 0.035 Uiso 0.3088(15) 1 calc PR A 3
H33C H 0.3780 0.0047 -0.0567 0.035 Uiso 0.3088(15) 1 calc PR A 3
C31 C 0.1167 -0.0426 0.0178 0.020 Uani 0.3088(15) 1 d P A 3
H31A H 0.1305 -0.0720 0.0653 0.031 Uiso 0.3088(15) 1 calc PR A 3
H31B H 0.0700 -0.0795 -0.0090 0.031 Uiso 0.3088(15) 1 calc PR A 3
H31C H 0.0932 0.0208 0.0256 0.031 Uiso 0.3088(15) 1 calc PR A 3
C32 C 0.2379 -0.1264 -0.0568 0.018 Uani 0.3088(15) 1 d P A 3
H32A H 0.2936 -0.1133 -0.0844 0.027 Uiso 0.3088(15) 1 calc PR A 3
H32B H 0.1907 -0.1539 -0.0896 0.027 Uiso 0.3088(15) 1 calc PR A 3
H32C H 0.2529 -0.1703 -0.0170 0.027 Uiso 0.3088(15) 1 calc PR A 3
N30A N 0.2531 -0.0191 -0.0484 0.014 Uani 0.0803(4) 1 d P A 4
C30A C 0.1942 0.0278 -0.0071 0.013 Uani 0.0803(4) 1 d P A 4
C33A C 0.1167 -0.0426 0.0178 0.020 Uani 0.0803(4) 1 d P A 4
H33D H 0.1390 -0.0775 0.0609 0.031 Uiso 0.0803(4) 1 calc PR A 4
H33E H 0.1021 -0.0862 -0.0222 0.031 Uiso 0.0803(4) 1 calc PR A 4
H33F H 0.0611 -0.0076 0.0302 0.031 Uiso 0.0803(4) 1 calc PR A 4
C32A C 0.2379 -0.1264 -0.0568 0.018 Uani 0.0803(4) 1 d P A 4
H32D H 0.2521 -0.1573 -0.0099 0.027 Uiso 0.0803(4) 1 calc PR A 4
H32E H 0.2786 -0.1507 -0.0944 0.027 Uiso 0.0803(4) 1 calc PR A 4
H32F H 0.1734 -0.1386 -0.0713 0.027 Uiso 0.0803(4) 1 calc PR A 4
C31A C 0.3317 0.0463 -0.0794 0.023 Uani 0.0803(4) 1 d P A 4
H31D H 0.3165 0.1118 -0.0699 0.035 Uiso 0.0803(4) 1 calc PR A 4
H31E H 0.3362 0.0364 -0.1324 0.035 Uiso 0.0803(4) 1 calc PR A 4
H31F H 0.3909 0.0309 -0.0552 0.035 Uiso 0.0803(4) 1 calc PR A 4
O40 O 0.3180 0.1736 0.1531 0.022 Uani 0.3891(19) 1 d P . .
N40 N 0.4361 0.0866 0.1970 0.013 Uani 0.2506(12) 1 d P A 3
C40 C 0.3884 0.1669 0.1996 0.013 Uani 0.2506(12) 1 d P A 3
C43 C 0.4198 0.2385 0.2571 0.021 Uani 0.2506(12) 1 d P A 3
H43A H 0.4798 0.2643 0.2438 0.031 Uiso 0.2506(12) 1 calc PR A 3
H43B H 0.4255 0.2082 0.3052 0.031 Uiso 0.2506(12) 1 calc PR A 3
H43C H 0.3743 0.2890 0.2592 0.031 Uiso 0.2506(12) 1 calc PR A 3
C41 C 0.4048 0.0142 0.1390 0.021 Uani 0.2506(12) 1 d P A 3
H41A H 0.3392 0.0236 0.1266 0.031 Uiso 0.2506(12) 1 calc PR A 3
H41B H 0.4139 -0.0489 0.1588 0.031 Uiso 0.2506(12) 1 calc PR A 3
H41C H 0.4412 0.0218 0.0949 0.031 Uiso 0.2506(12) 1 calc PR A 3
C42 C 0.5210 0.0730 0.2430 0.019 Uani 0.2506(12) 1 d P A 3
H42A H 0.5730 0.0589 0.2115 0.029 Uiso 0.2506(12) 1 calc PR A 3
H42B H 0.5118 0.0210 0.2770 0.029 Uiso 0.2506(12) 1 calc PR A 3
H42C H 0.5343 0.1302 0.2709 0.029 Uiso 0.2506(12) 1 calc PR A 3
N40A N 0.4395 0.1382 0.2237 0.011 Uani 0.1385(7) 1 d P A 4
C40A C 0.3817 0.1107 0.1690 0.010 Uani 0.1385(7) 1 d P A 4
C43A C 0.4048 0.0142 0.1390 0.021 Uani 0.1385(7) 1 d P A 4
H43D H 0.3506 -0.0113 0.1127 0.031 Uiso 0.1385(7) 1 calc PR A 4
H43E H 0.4222 -0.0274 0.1797 0.031 Uiso 0.1385(7) 1 calc PR A 4
H43F H 0.4563 0.0193 0.1054 0.031 Uiso 0.1385(7) 1 calc PR A 4
C42A C 0.5210 0.0730 0.2430 0.019 Uani 0.1385(7) 1 d P A 4
H42D H 0.4986 0.0086 0.2466 0.029 Uiso 0.1385(7) 1 calc PR A 4
H42E H 0.5492 0.0920 0.2900 0.029 Uiso 0.1385(7) 1 calc PR A 4
H42F H 0.5670 0.0769 0.2046 0.029 Uiso 0.1385(7) 1 calc PR A 4
C41A C 0.4198 0.2385 0.2571 0.021 Uani 0.1385(7) 1 d P A 4
H41D H 0.3635 0.2644 0.2341 0.031 Uiso 0.1385(7) 1 calc PR A 4
H41E H 0.4720 0.2800 0.2478 0.031 Uiso 0.1385(7) 1 calc PR A 4
H41F H 0.4117 0.2330 0.3101 0.031 Uiso 0.1385(7) 1 calc PR A 4
O20 O 0.1312 0.3444 0.1654 0.013 Uani 0.3891(19) 1 d P . .
N20 N 0.0953 0.3722 0.2845 0.012 Uani 0.2332(11) 1 d P A 3
C20 C 0.0852 0.3925 0.2125 0.012 Uani 0.2332(11) 1 d P A 3
C23 C 0.0183 0.4753 0.1933 0.021 Uani 0.2332(11) 1 d P A 3
H23A H 0.0495 0.5347 0.2038 0.032 Uiso 0.2332(11) 1 calc PR A 3
H23B H -0.0371 0.4704 0.2229 0.032 Uiso 0.2332(11) 1 calc PR A 3
H23C H 0.0005 0.4726 0.1411 0.032 Uiso 0.2332(11) 1 calc PR A 3
C21 C 0.1572 0.2927 0.3044 0.026 Uani 0.2332(11) 1 d P A 3
H21A H 0.1582 0.2480 0.2637 0.039 Uiso 0.2332(11) 1 calc PR A 3
H21B H 0.1343 0.2616 0.3482 0.039 Uiso 0.2332(11) 1 calc PR A 3
H21C H 0.2198 0.3160 0.3144 0.039 Uiso 0.2332(11) 1 calc PR A 3
C22 C 0.0510 0.4390 0.3393 0.024 Uani 0.2332(11) 1 d P A 3
H22A H 0.0812 0.5002 0.3370 0.036 Uiso 0.2332(11) 1 calc PR A 3
H22B H 0.0586 0.4136 0.3890 0.036 Uiso 0.2332(11) 1 calc PR A 3
H22C H -0.0149 0.4458 0.3271 0.036 Uiso 0.2332(11) 1 calc PR A 3
N20A N 0.0596 0.4216 0.2566 0.009 Uani 0.1559(8) 1 d P A 4
C20A C 0.1155 0.3525 0.2364 0.009 Uani 0.1559(8) 1 d P A 4
C23A C 0.1572 0.2927 0.3044 0.026 Uani 0.1559(8) 1 d P A 4
H23D H 0.2017 0.2470 0.2864 0.039 Uiso 0.1559(8) 1 calc PR A 4
H23E H 0.1070 0.2599 0.3286 0.039 Uiso 0.1559(8) 1 calc PR A 4
H23F H 0.1883 0.3347 0.3395 0.039 Uiso 0.1559(8) 1 calc PR A 4
C22A C 0.0510 0.4390 0.3393 0.024 Uani 0.1559(8) 1 d P A 4
H22D H 0.0790 0.3868 0.3667 0.036 Uiso 0.1559(8) 1 calc PR A 4
H22E H -0.0144 0.4441 0.3513 0.036 Uiso 0.1559(8) 1 calc PR A 4
H22F H 0.0829 0.4971 0.3527 0.036 Uiso 0.1559(8) 1 calc PR A 4
C21A C 0.0183 0.4753 0.1933 0.021 Uani 0.1559(8) 1 d P A 4
H21D H 0.0502 0.5353 0.1888 0.032 Uiso 0.1559(8) 1 calc PR A 4
H21E H -0.0474 0.4863 0.2016 0.032 Uiso 0.1559(8) 1 calc PR A 4
H21F H 0.0250 0.4393 0.1480 0.032 Uiso 0.1559(8) 1 calc PR A 4
O10 O 0.1951 0.3543 -0.0326 0.014 Uani 0.3891(19) 1 d P . .
N10 N 0.1813 0.5125 -0.0395 0.014 Uani 0.3891(19) 1 d P . .
C10 C 0.2134 0.4311 -0.0651 0.011 Uani 0.3891(19) 1 d P A .
C13 C 0.2722 0.4300 -0.1336 0.021 Uani 0.3891(19) 1 d P . .
H13A H 0.2867 0.3653 -0.1465 0.032 Uiso 0.3891(19) 1 calc PR A .
H13B H 0.3297 0.4645 -0.1239 0.032 Uiso 0.3891(19) 1 calc PR . .
H13C H 0.2379 0.4595 -0.1744 0.032 Uiso 0.3891(19) 1 calc PR . .
C11 C 0.1243 0.5136 0.0271 0.021 Uani 0.3891(19) 1 d P A .
H11A H 0.0954 0.4524 0.0334 0.031 Uiso 0.3891(19) 1 calc PR . .
H11B H 0.0763 0.5615 0.0218 0.031 Uiso 0.3891(19) 1 calc PR . .
H11C H 0.1638 0.5277 0.0701 0.031 Uiso 0.3891(19) 1 calc PR . .
C12 C 0.2044 0.6053 -0.0700 0.027 Uani 0.3891(19) 1 d P A .
H12A H 0.2445 0.5973 -0.1120 0.041 Uiso 0.3891(19) 1 calc PR . .
H12B H 0.2366 0.6427 -0.0323 0.041 Uiso 0.3891(19) 1 calc PR . .
H12C H 0.1475 0.6373 -0.0858 0.041 Uiso 0.3891(19) 1 calc PR . .
Fe1 Fe -0.2196 0.2546 -0.2144 0.007 Uani 0.3891(19) 1 d P . .
C5 C -0.3154 0.2469 -0.1392 0.010 Uani 0.3891(19) 1 d P A .
C1 C -0.2405 0.3908 -0.2207 0.011 Uani 0.3891(19) 1 d P A .
C2 C -0.3158 0.2344 -0.2910 0.010 Uani 0.3891(19) 1 d P A .
C4 C -0.2013 0.1184 -0.2098 0.010 Uani 0.3891(19) 1 d P A .
C3 C -0.1207 0.2692 -0.2861 0.010 Uani 0.3891(19) 1 d P A .
C6 C -0.1232 0.2673 -0.1371 0.011 Uani 0.3891(19) 1 d P A .
N5 N -0.3729 0.2442 -0.0949 0.014 Uani 0.3891(19) 1 d P . .
N1 N -0.2556 0.4713 -0.2241 0.013 Uani 0.3891(19) 1 d P . .
N2 N -0.3744 0.2208 -0.3354 0.015 Uani 0.3891(19) 1 d P . .
N4 N -0.1895 0.0373 -0.2060 0.013 Uani 0.3891(19) 1 d P . .
N3 N -0.0607 0.2814 -0.3271 0.013 Uani 0.3891(19) 1 d P . .
N6 N -0.0647 0.2707 -0.0916 0.014 Uani 0.3891(19) 1 d P . .
O97 O 0.5319 0.1774 0.0400 0.014 Uani 0.3891(19) 1 d P . .
H97A H 0.5677 0.1977 -0.0025 0.017 Uiso 0.3891(19) 1 d P . .
H97B H 0.5661 0.2155 0.0765 0.017 Uiso 0.3891(19) 1 d P . .
O98 O -0.5076 0.3867 -0.0569 0.014 Uani 0.3891(19) 1 d P . .
H98A H -0.4992 0.4481 -0.0801 0.017 Uiso 0.3891(19) 1 d P . .
H98B H -0.4603 0.3481 -0.0797 0.017 Uiso 0.3891(19) 1 d P . .
O99 O 0.5000 0.4197 0.0965 0.013 Uani 0.3891(19) 1 d P . .
H99A H 0.5046 0.4050 0.0437 0.015 Uiso 0.3891(19) 1 d P . .
H99B H 0.5441 0.3758 0.1194 0.015 Uiso 0.3891(19) 1 d P . .
Nd1G Nd 0.21463(4) 0.25413(3) 0.07607(3) 0.0467(3) Uani 0.6109(19) 1 d P A 2
O1G O 0.3649(6) 0.2595(4) 0.0040(5) 0.085(2) Uani 0.6109(19) 1 d P A 2
O2G O 0.1290(4) 0.1375(4) 0.1568(3) 0.0652(17) Uani 0.6109(19) 1 d P A 2
O3G O 0.0399(5) 0.2396(5) 0.0347(4) 0.0754(19) Uani 0.6109(19) 1 d P A 2
O4G O 0.3140(5) 0.3851(4) 0.1266(4) 0.089(2) Uani 0.6109(19) 1 d P A 2
O30G O 0.2063(5) 0.1204(5) -0.0081(4) 0.0711(17) Uiso 0.6109(19) 1 d P A 2
N30G N 0.2180(8) -0.0317(9) -0.0285(6) 0.108(3) Uiso 0.6109(19) 1 d P A 2
C30G C 0.2455(10) 0.0467(11) -0.0388(8) 0.111(4) Uiso 0.6109(19) 1 d P A 2
C33G C 0.3231(11) 0.0595(12) -0.0907(9) 0.150(6) Uiso 0.6109(19) 1 d P A 2
H33G H 0.3438 0.1246 -0.0892 0.225 Uiso 0.6109(19) 1 calc PR A 2
H33H H 0.3017 0.0437 -0.1405 0.225 Uiso 0.6109(19) 1 calc PR A 2
H33I H 0.3746 0.0184 -0.0761 0.225 Uiso 0.6109(19) 1 calc PR A 2
C31G C 0.1360(11) -0.0459(11) 0.0205(9) 0.143(6) Uiso 0.6109(19) 1 d P A 2
H31G H 0.1567 -0.0760 0.0663 0.214 Uiso 0.6109(19) 1 calc PR A 2
H31H H 0.0901 -0.0857 -0.0047 0.214 Uiso 0.6109(19) 1 calc PR A 2
H31I H 0.1082 0.0148 0.0315 0.214 Uiso 0.6109(19) 1 calc PR A 2
C32G C 0.2500(15) -0.1217(16) -0.0548(12) 0.209(9) Uiso 0.6109(19) 1 d P A 2
H32G H 0.3060 -0.1128 -0.0830 0.313 Uiso 0.6109(19) 1 calc PR A 2
H32H H 0.2018 -0.1502 -0.0862 0.313 Uiso 0.6109(19) 1 calc PR A 2
H32I H 0.2637 -0.1627 -0.0129 0.313 Uiso 0.6109(19) 1 calc PR A 2
O40G O 0.3283(5) 0.1677(5) 0.1442(4) 0.089(2) Uiso 0.6109(19) 1 d P A 2
N40G N 0.4249(11) 0.0718(13) 0.1893(9) 0.164(6) Uiso 0.6109(19) 1 d P A 2
C40G C 0.4089(13) 0.1445(16) 0.2118(11) 0.159(7) Uiso 0.6109(19) 1 d P A 2
C43G C 0.4260(11) 0.2255(10) 0.2616(9) 0.120(5) Uiso 0.6109(19) 1 d P A 2
H43G H 0.4857 0.2538 0.2507 0.181 Uiso 0.6109(19) 1 calc PR A 2
H43H H 0.4268 0.2040 0.3126 0.181 Uiso 0.6109(19) 1 calc PR A 2
H43I H 0.3769 0.2718 0.2542 0.181 Uiso 0.6109(19) 1 calc PR A 2
C41G C 0.4059(9) 0.0059(9) 0.1313(7) 0.110(4) Uiso 0.6109(19) 1 d P A 2
H41G H 0.3409 0.0109 0.1155 0.165 Uiso 0.6109(19) 1 calc PR A 2
H41H H 0.4184 -0.0575 0.1491 0.165 Uiso 0.6109(19) 1 calc PR A 2
H41I H 0.4453 0.0195 0.0898 0.165 Uiso 0.6109(19) 1 calc PR A 2
C42G C 0.5150(11) 0.0617(12) 0.2469(9) 0.145(6) Uiso 0.6109(19) 1 d P A 2
H42G H 0.5705 0.0475 0.2193 0.218 Uiso 0.6109(19) 1 calc PR A 2
H42H H 0.5037 0.0112 0.2818 0.218 Uiso 0.6109(19) 1 calc PR A 2
H42I H 0.5240 0.1205 0.2737 0.218 Uiso 0.6109(19) 1 calc PR A 2
O20G O 0.1251(4) 0.3463(4) 0.1598(3) 0.0623(15) Uiso 0.6109(19) 1 d P A 2
N20G N 0.0897(8) 0.3859(9) 0.2731(7) 0.120(4) Uiso 0.6109(19) 1 d P A 2
C20G C 0.0831(12) 0.3986(12) 0.2110(10) 0.135(5) Uiso 0.6109(19) 1 d P A 2
C23G C 0.0142(8) 0.4818(8) 0.1852(6) 0.087(3) Uiso 0.6109(19) 1 d P A 2
H23G H 0.0437 0.5423 0.1952 0.130 Uiso 0.6109(19) 1 calc PR A 2
H23H H -0.0433 0.4775 0.2123 0.130 Uiso 0.6109(19) 1 calc PR A 2
H23I H 0.0003 0.4760 0.1326 0.130 Uiso 0.6109(19) 1 calc PR A 2
C21G C 0.1540(11) 0.3034(11) 0.2949(8) 0.126(5) Uiso 0.6109(19) 1 d P A 2
H21G H 0.1555 0.2582 0.2545 0.189 Uiso 0.6109(19) 1 calc PR A 2
H21H H 0.1308 0.2727 0.3387 0.189 Uiso 0.6109(19) 1 calc PR A 2
H21I H 0.2166 0.3269 0.3051 0.189 Uiso 0.6109(19) 1 calc PR A 2
C22G C 0.0516(8) 0.4492(8) 0.3310(6) 0.088(3) Uiso 0.6109(19) 1 d P A 2
H22G H 0.0822 0.5102 0.3288 0.132 Uiso 0.6109(19) 1 calc PR A 2
H22H H 0.0630 0.4214 0.3795 0.132 Uiso 0.6109(19) 1 calc PR A 2
H22I H -0.0150 0.4571 0.3224 0.132 Uiso 0.6109(19) 1 calc PR A 2
O10G O 0.1843(5) 0.3642(5) -0.0221(4) 0.081(2) Uiso 0.6109(19) 1 d P A 2
N10G N 0.1997(6) 0.5197(6) -0.0373(5) 0.072(2) Uiso 0.6109(19) 1 d P A 2
C10G C 0.2084(7) 0.4347(7) -0.0591(5) 0.066(2) Uiso 0.6109(19) 1 d P A 2
C13G C 0.2641(10) 0.4148(11) -0.1302(8) 0.131(5) Uiso 0.6109(19) 1 d P A 2
H13G H 0.2728 0.3473 -0.1358 0.196 Uiso 0.6109(19) 1 calc PR A 2
H13H H 0.3245 0.4455 -0.1262 0.196 Uiso 0.6109(19) 1 calc PR A 2
H13I H 0.2298 0.4393 -0.1730 0.196 Uiso 0.6109(19) 1 calc PR A 2
C11G C 0.1456(13) 0.5405(13) 0.0306(10) 0.164(7) Uiso 0.6109(19) 1 d P A 2
H11G H 0.1106 0.4850 0.0444 0.246 Uiso 0.6109(19) 1 calc PR A 2
H11H H 0.1029 0.5923 0.0205 0.246 Uiso 0.6109(19) 1 calc PR A 2
H11I H 0.1883 0.5578 0.0708 0.246 Uiso 0.6109(19) 1 calc PR A 2
C12G C 0.2229(12) 0.6045(12) -0.0778(9) 0.152(6) Uiso 0.6109(19) 1 d P A 2
H12G H 0.2627 0.5883 -0.1186 0.228 Uiso 0.6109(19) 1 calc PR A 2
H12H H 0.2554 0.6483 -0.0449 0.228 Uiso 0.6109(19) 1 calc PR A 2
H12I H 0.1661 0.6337 -0.0971 0.228 Uiso 0.6109(19) 1 calc PR A 2
Fe1G Fe -0.21647(9) 0.25285(7) -0.21670(6) 0.0461(4) Uani 0.6109(19) 1 d P A 2
C5G C -0.3058(7) 0.2446(6) -0.1413(5) 0.058(2) Uani 0.6109(19) 1 d P A 2
C1G C -0.2380(6) 0.3894(6) -0.2182(5) 0.0515(19) Uani 0.6109(19) 1 d P A 2
C2G C -0.3154(7) 0.2369(5) -0.2912(5) 0.056(2) Uani 0.6109(19) 1 d P A 2
C4G C -0.2019(6) 0.1162(6) -0.2152(4) 0.0525(19) Uani 0.6109(19) 1 d P A 2
C3G C -0.1210(6) 0.2696(5) -0.2896(5) 0.0504(19) Uani 0.6109(19) 1 d P A 2
C6G C -0.1174(6) 0.2632(5) -0.1419(5) 0.055(2) Uani 0.6109(19) 1 d P A 2
N5G N -0.3679(7) 0.2438(5) -0.0966(5) 0.081(3) Uani 0.6109(19) 1 d P A 2
N1G N -0.2554(6) 0.4684(5) -0.2162(5) 0.070(2) Uani 0.6109(19) 1 d P A 2
N2G N -0.3782(6) 0.2278(6) -0.3341(5) 0.077(2) Uani 0.6109(19) 1 d P A 2
N4G N -0.1944(5) 0.0357(5) -0.2123(4) 0.0612(19) Uani 0.6109(19) 1 d P A 2
N3G N -0.0615(6) 0.2852(5) -0.3321(5) 0.068(2) Uani 0.6109(19) 1 d P A 2
N6G N -0.0558(6) 0.2664(5) -0.0967(5) 0.073(2) Uani 0.6109(19) 1 d P A 2
O97G O 0.5347(6) 0.1765(7) 0.0338(5) 0.122(3) Uani 0.6109(19) 1 d P A 2
O98G O -0.5024(6) 0.3868(5) -0.0572(4) 0.096(2) Uani 0.6109(19) 1 d P A 2
O99G O 0.5042(4) 0.4142(4) 0.0956(4) 0.0704(17) Uani 0.6109(19) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.007 0.006 0.008 0.000 0.000 0.000
O1 0.011 0.011 0.015 0.001 0.003 0.000
O2 0.012 0.014 0.025 0.009 0.006 0.003
O3 0.009 0.030 0.009 0.002 -0.001 -0.001
O4 0.012 0.017 0.021 -0.010 0.004 -0.004
O30 0.018 0.010 0.024 -0.005 0.004 -0.001
N30 0.013 0.008 0.012 -0.002 0.001 0.001
C30 0.012 0.011 0.012 -0.003 0.000 0.000
C33 0.015 0.035 0.021 -0.005 0.006 -0.005
C31 0.016 0.029 0.016 0.007 0.002 -0.005
C32 0.020 0.010 0.024 -0.008 -0.004 0.004
N30A 0.017 0.008 0.017 -0.004 -0.002 0.000
C30A 0.020 0.012 0.007 0.003 -0.002 0.002
C33A 0.016 0.029 0.016 0.007 0.002 -0.005
C32A 0.020 0.010 0.024 -0.008 -0.004 0.004
C31A 0.015 0.035 0.021 -0.005 0.006 -0.005
O40 0.012 0.029 0.026 0.014 -0.001 0.003
N40 0.010 0.015 0.012 0.003 -0.001 0.001
C40 0.012 0.018 0.011 0.004 0.001 -0.002
C43 0.020 0.025 0.018 -0.005 0.006 -0.008
C41 0.022 0.015 0.026 -0.001 0.009 -0.003
C42 0.012 0.025 0.021 0.010 -0.004 0.001
N40A 0.009 0.012 0.011 0.002 0.000 0.003
C40A 0.008 0.011 0.012 0.004 0.002 -0.003
C43A 0.022 0.015 0.026 -0.001 0.009 -0.003
C42A 0.012 0.025 0.021 0.010 -0.004 0.001
C41A 0.020 0.025 0.018 -0.005 0.006 -0.008
O20 0.014 0.015 0.012 -0.004 0.005 -0.002
N20 0.013 0.013 0.012 -0.002 0.002 0.000
C20 0.010 0.012 0.013 -0.001 0.003 -0.003
C23 0.015 0.024 0.025 0.014 0.001 0.001
C21 0.018 0.027 0.034 0.011 0.001 0.006
C22 0.017 0.038 0.017 -0.015 0.006 -0.006
N20A 0.010 0.011 0.006 -0.001 0.001 0.000
C20A 0.011 0.008 0.008 0.000 0.000 -0.003
C23A 0.018 0.027 0.034 0.011 0.001 0.006
C22A 0.017 0.038 0.017 -0.015 0.006 -0.006
C21A 0.015 0.024 0.025 0.014 0.001 0.001
O10 0.021 0.009 0.012 0.002 -0.001 0.000
N10 0.021 0.008 0.014 0.002 0.000 0.002
C10 0.011 0.012 0.010 0.003 -0.001 0.000
C13 0.018 0.031 0.015 0.004 0.005 0.005
C11 0.024 0.020 0.018 -0.002 0.003 0.007
C12 0.040 0.011 0.029 0.007 -0.003 -0.004
Fe1 0.007 0.006 0.007 0.000 0.000 0.000
C5 0.012 0.009 0.010 0.000 0.000 0.001
C1 0.010 0.012 0.010 -0.001 0.000 -0.001
C2 0.012 0.010 0.010 -0.001 0.002 0.000
C4 0.010 0.012 0.008 -0.001 0.001 0.000
C3 0.012 0.008 0.010 0.000 -0.001 0.001
C6 0.010 0.011 0.011 0.000 0.001 0.001
N5 0.014 0.015 0.013 -0.001 0.002 0.000
N1 0.013 0.011 0.016 -0.002 -0.001 -0.001
N2 0.014 0.017 0.012 -0.002 0.000 0.000
N4 0.013 0.011 0.014 0.001 0.001 0.001
N3 0.014 0.013 0.013 0.000 0.001 0.001
N6 0.015 0.014 0.014 -0.001 -0.002 0.001
O97 0.012 0.017 0.014 0.002 0.002 -0.001
O98 0.016 0.011 0.014 0.001 0.004 0.001
O99 0.013 0.012 0.013 0.000 0.000 0.001
Nd1G 0.0586(5) 0.0295(2) 0.0522(4) -0.00007(18) 0.00655(19) -0.00313(19)
O1G 0.087(5) 0.070(4) 0.102(6) -0.018(4) 0.034(4) -0.012(4)
O2G 0.080(4) 0.045(3) 0.071(4) 0.012(3) 0.023(3) 0.005(3)
O3G 0.068(4) 0.108(6) 0.050(4) 0.001(3) -0.011(3) -0.007(4)
O4G 0.079(5) 0.062(4) 0.128(6) -0.050(4) 0.029(4) -0.018(3)
Fe1G 0.0588(8) 0.0367(6) 0.0431(7) -0.0034(4) 0.0041(5) -0.0013(5)
C5G 0.068(6) 0.062(5) 0.044(5) -0.006(4) -0.002(4) -0.003(4)
C1G 0.051(5) 0.050(4) 0.054(5) -0.012(4) -0.004(4) -0.001(4)
C2G 0.068(6) 0.045(4) 0.057(5) -0.012(4) 0.014(4) -0.005(4)
C4G 0.061(5) 0.050(4) 0.047(5) 0.000(3) 0.003(4) 0.005(4)
C3G 0.067(5) 0.034(4) 0.050(5) -0.005(3) 0.002(4) -0.007(3)
C6G 0.064(5) 0.044(4) 0.057(5) 0.008(3) -0.005(4) 0.001(4)
N5G 0.095(7) 0.078(6) 0.070(6) -0.008(4) 0.018(5) 0.000(5)
N1G 0.080(6) 0.057(4) 0.074(5) -0.020(4) 0.000(4) -0.007(4)
N2G 0.071(5) 0.098(6) 0.060(5) -0.018(4) -0.006(4) -0.004(5)
N4G 0.081(5) 0.039(3) 0.064(5) -0.002(3) 0.009(4) -0.002(3)
N3G 0.075(6) 0.057(4) 0.072(6) 0.002(4) 0.015(4) -0.006(4)
N6G 0.073(5) 0.071(5) 0.072(6) -0.001(4) -0.025(4) 0.003(4)
O97G 0.129(8) 0.115(7) 0.122(7) 0.017(6) 0.016(6) -0.035(6)
O98G 0.131(7) 0.072(5) 0.085(5) 0.005(4) 0.019(5) 0.004(4)
O99G 0.079(4) 0.053(3) 0.078(4) -0.005(3) -0.005(3) -0.006(3)

_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
Nd1 O40 2.3446 . ?
Nd1 O20 2.3667 . ?
Nd1 O30 2.36702(11) . ?
Nd1 O10 2.37329(10) . ?
Nd1 O3 2.44598(15) . ?
Nd1 O4 2.46851(11) . ?
Nd1 O2 2.4926 . ?
Nd1 O1 2.50044(13) . ?
O1 H1A 0.9594 . ?
O1 H1B 0.9663 . ?
O2 H2A 0.9638 . ?
O2 H2B 0.9580 . ?
O3 H3A 0.9697 . ?
O3 H3B 0.9683 . ?
O4 H4A 0.9675 . ?
O4 H4B 0.9567 . ?
N30 C30 1.3157 . ?
N30 C32 1.4560 . ?
N30 C31 1.4570 . ?
C30 C33 1.5055 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N30A C30A 1.3064 . ?
N30A C32A 1.5267 . ?
N30A C31A 1.5567 . ?
C30A C33A 1.5515 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
O40 C40 1.2871 . ?
O40 C40A 1.2895 . ?
O40 C40G 1.69(2) . ?
O40 Nd1G 2.2848(6) . ?
N40 C40 1.3151 . ?
N40 C42 1.4530 . ?
N40 C41 1.5104 . ?
C40 C43 1.4966 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N40A C40A 1.3184 . ?
N40A C42A 1.5070 . ?
N40A C41A 1.5561 . ?
C40A C43A 1.4943 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
O20 C20G 1.318(18) . ?
O20 C20 1.2709 . ?
O20 C20A 1.2990 . ?
O20 Nd1G 2.3771(4) . ?
N20 C20 1.3223 . ?
N20 C21 1.4590 . ?
N20 C22 1.5043 . ?
C20 C23 1.5324 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N20A C20A 1.3076 . ?
N20A C21A 1.4690 . ?
N20A C22A 1.5071 . ?
C20A C23A 1.5794 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
O10 C10G 1.238(10) . ?
O10 C10 1.2537 . ?
O10 Nd1G 2.4073(5) . ?
N10 C10G 1.212(10) . ?
N10 C10 1.3155 . ?
N10 C12 1.4511 . ?
N10 C11 1.4556 . ?
C10 O10G 1.287(7) . ?
C10 N10G 1.353(8) . ?
C10 C13 1.4992 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Fe1 C5G 1.817(10) . ?
Fe1 C1G 1.909(8) . ?
Fe1 C2G 1.923(10) . ?
Fe1 C6 1.9271 . ?
Fe1 C4 1.92824(12) . ?
Fe1 C6G 1.923(9) . ?
Fe1 C2 1.9308 . ?
Fe1 C3 1.9343 . ?
Fe1 C1 1.93640(13) . ?
Fe1 C5 1.9383 . ?
Fe1 C4G 1.957(8) . ?
Fe1 C3G 1.975(9) . ?
C5 N5G 1.080(9) . ?
C5 N5 1.1508 . ?
C5 Fe1G 1.9985(12) . ?
C1 N1G 1.112(7) . ?
C1 N1 1.1495 . ?
C1 Fe1G 1.9655(10) . ?
C2 N2G 1.161(9) . ?
C2 N2 1.1498 . ?
C2 Fe1G 1.9303(12) . ?
C4 N4 1.1511 . ?
C4 N4G 1.164(6) . ?
C4 Fe1G 1.9011(10) . ?
C3 N3 1.1511 . ?
C3 N3G 1.211(8) . ?
C3 Fe1G 1.8760(12) . ?
C6 N6 1.1483 . ?
C6 N6G 1.184(8) . ?
C6 Fe1G 1.9287(12) . ?
N5 C5G 1.278(10) . ?
N1 C1G 1.179(8) . ?
N2 C2G 1.159(10) . ?
N4 C4G 1.131(8) . ?
N3 C3G 1.114(9) . ?
N6 C6G 1.160(9) . ?
O97 H97A 0.9664 . ?
O97 H97B 0.9652 . ?
O98 H98A 0.9648 . ?
O98 H98B 0.9610 . ?
O99 H99A 0.9701 . ?
O99 H99B 0.9616 . ?
Nd1G O40G 2.335(8) . ?
Nd1G O10G 2.369(7) . ?
Nd1G O20G 2.370(6) . ?
Nd1G O30G 2.405(7) . ?
Nd1G O4G 2.471(6) . ?
Nd1G O1G 2.519(7) . ?
Nd1G O2G 2.514(5) . ?
Nd1G O3G 2.577(7) . ?
O1G H1A 1.002(9) . ?
O1G H1B 0.894(7) . ?
O2G H2A 0.915(5) . ?
O2G H2B 0.997(6) . ?
O3G H3A 0.986(7) . ?
O3G H3B 0.950(6) . ?
O4G H4A 0.970(6) . ?
O4G H4B 0.908(6) . ?
O30G C30G 1.303(14) . ?
N30G C30G 1.182(15) . ?
N30G C32G 1.42(2) . ?
N30G C31G 1.487(17) . ?
C30G C33G 1.468(19) . ?
C33G H33G 0.9600 . ?
C33G H33H 0.9600 . ?
C33G H33I 0.9600 . ?
C31G H31G 0.9600 . ?
C31G H31H 0.9600 . ?
C31G H31I 0.9600 . ?
C32G H32G 0.9600 . ?
C32G H32H 0.9600 . ?
C32G H32I 0.9600 . ?
O40G C40G 1.67(2) . ?
N40G C40G 1.12(2) . ?
N40G C42G 1.627(19) . ?
N40G C41G 1.410(18) . ?
C40G C43G 1.46(2) . ?
C43G H43G 0.9600 . ?
C43G H43H 0.9600 . ?
C43G H43I 0.9600 . ?
C41G H41G 0.9600 . ?
C41G H41H 0.9600 . ?
C41G H41I 0.9600 . ?
C42G H42G 0.9600 . ?
C42G H42H 0.9600 . ?
C42G H42I 0.9600 . ?
O20G C20G 1.327(17) . ?
N20G C20G 1.124(17) . ?
N20G C22G 1.476(14) . ?
N20G C21G 1.519(16) . ?
C20G C23G 1.583(18) . ?
C23G H23G 0.9600 . ?
C23G H23H 0.9600 . ?
C23G H23I 0.9600 . ?
C21G H21G 0.9600 . ?
C21G H21H 0.9600 . ?
C21G H21I 0.9600 . ?
C22G H22G 0.9600 . ?
C22G H22H 0.9600 . ?
C22G H22I 0.9600 . ?
O10G C10G 1.241(11) . ?
N10G C10G 1.261(11) . ?
N10G C11G 1.481(17) . ?
N10G C12G 1.435(17) . ?
C10G C13G 1.539(15) . ?
C13G H13G 0.9600 . ?
C13G H13H 0.9600 . ?
C13G H13I 0.9600 . ?
C11G H11G 0.9600 . ?
C11G H11H 0.9600 . ?
C11G H11I 0.9600 . ?
C12G H12G 0.9600 . ?
C12G H12H 0.9600 . ?
C12G H12I 0.9600 . ?
Fe1G C5G 1.876(10) . ?
Fe1G C2G 1.923(10) . ?
Fe1G C3G 1.916(9) . ?
Fe1G C4G 1.928(8) . ?
Fe1G C6G 1.920(9) . ?
Fe1G C1G 1.939(8) . ?
C5G N5G 1.205(12) . ?
C1G N1G 1.136(10) . ?
C2G N2G 1.167(12) . ?
C4G N4G 1.134(9) . ?
C3G N3G 1.171(10) . ?
C6G N6G 1.177(11) . ?
O97G H97A 0.861(8) . ?
O97G H97B 1.032(9) . ?
O98G H98A 0.953(7) . ?
O98G H98B 0.909(7) . ?
O99G H99A 0.937(6) . ?
O99G H99B 0.883(6) . ?

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
O40 Nd1 O20 99.017(4) . . ?
O40 Nd1 O30 87.875(4) . . ?
O20 Nd1 O30 147.326(2) . . ?
O40 Nd1 O10 144.476(2) . . ?
O20 Nd1 O10 101.792(4) . . ?
O30 Nd1 O10 89.859(4) . . ?
O40 Nd1 O3 140.759(2) . . ?
O20 Nd1 O3 73.269(3) . . ?
O30 Nd1 O3 81.228(1) . . ?
O10 Nd1 O3 73.460(1) . . ?
O40 Nd1 O4 80.122(4) . . ?
O20 Nd1 O4 68.566(4) . . ?
O30 Nd1 O4 143.979(2) . . ?
O10 Nd1 O4 81.128(4) . . ?
O3 Nd1 O4 127.994(2) . . ?
O40 Nd1 O2 69.938(4) . . ?
O20 Nd1 O2 72.845(4) . . ?
O30 Nd1 O2 79.846(4) . . ?
O10 Nd1 O2 144.138(3) . . ?
O3 Nd1 O2 71.062(3) . . ?
O4 Nd1 O2 125.848(3) . . ?
O40 Nd1 O1 74.101(4) . . ?
O20 Nd1 O1 138.482(2) . . ?
O30 Nd1 O1 74.150(2) . . ?
O10 Nd1 O1 71.199(3) . . ?
O3 Nd1 O1 136.473(4) . . ?
O4 Nd1 O1 69.918(3) . . ?
O2 Nd1 O1 135.938(2) . . ?
Nd1 O1 H1A 120.353(4) . . ?
Nd1 O1 H1B 119.249(2) . . ?
H1A O1 H1B 107.370(3) . . ?
Nd1 O2 H2A 132.213(3) . . ?
Nd1 O2 H2B 121.795(3) . . ?
H2A O2 H2B 105.859(1) . . ?
Nd1 O3 H3A 110.995(4) . . ?
Nd1 O3 H3B 127.623(1) . . ?
H3A O3 H3B 121.380(4) . . ?
Nd1 O4 H4A 123.178(3) . . ?
Nd1 O4 H4B 124.962(2) . . ?
H4A O4 H4B 110.660(2) . . ?
C30 N30 C32 123.189(4) . . ?
C30 N30 C31 118.852(2) . . ?
C32 N30 C31 117.959(2) . . ?
N30 C30 C33 116.918(2) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30A N30A C32A 117.462(2) . . ?
C30A N30A C31A 112.286(4) . . ?
C32A N30A C31A 130.215(2) . . ?
N30A C30A C33A 108.045(4) . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N30A C32A H32D 109.5 . . ?
N30A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
N30A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N30A C31A H31D 109.5 . . ?
N30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
N30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C40 O40 C40A 43.911(2) . . ?
C40 O40 C40G 9.8(8) . . ?
C40A O40 C40G 34.8(8) . . ?
C40 O40 Nd1G 154.321(11) . . ?
C40A O40 Nd1G 155.004(10) . . ?
C40G O40 Nd1G 163.8(7) . . ?
C40 O40 Nd1 155.075(1) . . ?
C40A O40 Nd1 154.879(1) . . ?
C40G O40 Nd1 164.6(7) . . ?
Nd1G O40 Nd1 0.827(11) . . ?
C40 N40 C42 120.841(2) . . ?
C40 N40 C41 117.177(4) . . ?
C42 N40 C41 121.697(2) . . ?
O40 C40 N40 115.572(2) . . ?
O40 C40 C43 127.419(2) . . ?
N40 C40 C43 116.986(4) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N40 C41 H41A 109.5 . . ?
N40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N40 C42 H42A 109.5 . . ?
N40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40A N40A C42A 116.846(4) . . ?
C40A N40A C41A 115.792(2) . . ?
C42A N40A C41A 127.200(3) . . ?
O40 C40A N40A 112.488(4) . . ?
O40 C40A C43A 134.368(2) . . ?
N40A C40A C43A 113.143(2) . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
N40A C42A H42D 109.5 . . ?
N40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
N40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N40A C41A H41D 109.5 . . ?
N40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
N40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C20G O20 C20 3.6(8) . . ?
C20G O20 C20A 40.6(8) . . ?
C20 O20 C20A 37.250(1) . . ?
C20G O20 Nd1 174.7(8) . . ?
C20 O20 Nd1 177.247(2) . . ?
C20A O20 Nd1 144.639(1) . . ?
C20G O20 Nd1G 175.9(8) . . ?
C20 O20 Nd1G 178.879(16) . . ?
C20A O20 Nd1G 143.481(13) . . ?
Nd1 O20 Nd1G 1.635(16) . . ?
C20 N20 C21 116.9 . . ?
C20 N20 C22 117.645(4) . . ?
C21 N20 C22 125.102(4) . . ?
O20 C20 N20 118.970(3) . . ?
O20 C20 C23 125.428(3) . . ?
N20 C20 C23 115.594(1) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 H22A 109.5 . . ?
N20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20A N20A C21A 113.617(3) . . ?
C20A N20A C22A 117.041(2) . . ?
C21A N20A C22A 129.223(2) . . ?
O20 C20A N20A 116.985(1) . . ?
O20 C20A C23A 129.405(3) . . ?
N20A C20A C23A 113.569(4) . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N20A C22A H22D 109.5 . . ?
N20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N20A C21A H21D 109.5 . . ?
N20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C10G O10 C10 6.4(5) . . ?
C10G O10 Nd1 146.4(4) . . ?
C10 O10 Nd1 149.779(1) . . ?
C10G O10 Nd1G 145.5(4) . . ?
C10 O10 Nd1G 148.690(12) . . ?
Nd1 O10 Nd1G 1.425(14) . . ?
C10G N10 C10 4.3(5) . . ?
C10G N10 C12 128.5(5) . . ?
C10 N10 C12 124.298(4) . . ?
C10G N10 C11 115.6(5) . . ?
C10 N10 C11 119.869(2) . . ?
C12 N10 C11 115.664(2) . . ?
O10 C10 O10G 12.7(3) . . ?
O10 C10 N10 120.425(4) . . ?
O10G C10 N10 107.8(3) . . ?
O10 C10 N10G 125.8(4) . . ?
O10G C10 N10G 113.5(5) . . ?
N10 C10 N10G 12.0(3) . . ?
O10 C10 C13 119.694(2) . . ?
O10G C10 C13 132.4(3) . . ?
N10 C10 C13 119.881(2) . . ?
N10G C10 C13 113.4(4) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5G Fe1 C1G 90.5(4) . . ?
C5G Fe1 C2G 91.5(4) . . ?
C1G Fe1 C2G 90.5(3) . . ?
C5G Fe1 C6 88.3(3) . . ?
C1G Fe1 C6 91.6(2) . . ?
C2G Fe1 C6 177.9(2) . . ?
C5G Fe1 C4 89.2(3) . . ?
C1G Fe1 C4 179.6(3) . . ?
C2G Fe1 C4 89.7(2) . . ?
C6 Fe1 C4 88.224(1) . . ?
C5G Fe1 C6G 91.8(4) . . ?
C1G Fe1 C6G 93.5(3) . . ?
C2G Fe1 C6G 174.8(3) . . ?
C6 Fe1 C6G 4.0(3) . . ?
C4 Fe1 C6G 86.3(2) . . ?
C5G Fe1 C2 91.2(3) . . ?
C1G Fe1 C2 91.5(2) . . ?
C2G Fe1 C2 1.0(2) . . ?
C6 Fe1 C2 176.9 . . ?
C4 Fe1 C2 88.718(1) . . ?
C6G Fe1 C2 174.1(2) . . ?
C5G Fe1 C3 175.4(3) . . ?
C1G Fe1 C3 88.4(2) . . ?
C2G Fe1 C3 93.0(3) . . ?
C6 Fe1 C3 87.209(5) . . ?
C4 Fe1 C3 91.955(1) . . ?
C6G Fe1 C3 83.8(3) . . ?
C2 Fe1 C3 93.291(4) . . ?
C5G Fe1 C1 90.8(3) . . ?
C1G Fe1 C1 1.6(2) . . ?
C2G Fe1 C1 88.9(2) . . ?
C6 Fe1 C1 93.141(1) . . ?
C4 Fe1 C1 178.6 . . ?
C6G Fe1 C1 95.1(2) . . ?
C2 Fe1 C1 89.915(2) . . ?
C3 Fe1 C1 88.225(1) . . ?
C5G Fe1 C5 2.5(3) . . ?
C1G Fe1 C5 89.0(2) . . ?
C2G Fe1 C5 89.6(3) . . ?
C6 Fe1 C5 90.333(5) . . ?
C4 Fe1 C5 90.676(1) . . ?
C6G Fe1 C5 93.8(3) . . ?
C2 Fe1 C5 89.307(4) . . ?
C3 Fe1 C5 176.342(1) . . ?
C1 Fe1 C5 89.205(1) . . ?
C5G Fe1 C4G 91.0(3) . . ?
C1G Fe1 C4G 177.5(4) . . ?
C2G Fe1 C4G 87.5(3) . . ?
C6 Fe1 C4G 90.5(2) . . ?
C4 Fe1 C4G 2.9(2) . . ?
C6G Fe1 C4G 88.4(3) . . ?
C2 Fe1 C4G 86.5(2) . . ?
C3 Fe1 C4G 90.3(2) . . ?
C1 Fe1 C4G 176.0(2) . . ?
C5 Fe1 C4G 92.4(2) . . ?
C5G Fe1 C3G 176.6(4) . . ?
C1G Fe1 C3G 88.2(3) . . ?
C2G Fe1 C3G 91.6(4) . . ?
C6 Fe1 C3G 88.6(2) . . ?
C4 Fe1 C3G 92.2(2) . . ?
C6G Fe1 C3G 85.2(4) . . ?
C2 Fe1 C3G 91.9(2) . . ?
C3 Fe1 C3G 1.4(3) . . ?
C1 Fe1 C3G 88.0(2) . . ?
C5 Fe1 C3G 176.9(2) . . ?
C4G Fe1 C3G 90.5(3) . . ?
N5G C5 N5 1.5(6) . . ?
N5G C5 Fe1 178.7(5) . . ?
N5 C5 Fe1 178.6 . . ?
N5G C5 Fe1G 179.0(6) . . ?
N5 C5 Fe1G 179.34(3) . . ?
Fe1 C5 Fe1G 0.79(3) . . ?
N1G C1 N1 7.2(4) . . ?
N1G C1 Fe1 172.2(4) . . ?
N1 C1 Fe1 178.0 . . ?
N1G C1 Fe1G 173.7(4) . . ?
N1 C1 Fe1G 178.76(3) . . ?
Fe1 C1 Fe1G 1.74(4) . . ?
N2G C2 N2 5.6(4) . . ?
N2G C2 Fe1G 176.1(4) . . ?
N2 C2 Fe1G 178.10(3) . . ?
N2G C2 Fe1 174.4(4) . . ?
N2 C2 Fe1 178.1 . . ?
Fe1G C2 Fe1 1.96(4) . . ?
N4 C4 N4G 6.6(4) . . ?
N4 C4 Fe1G 178.16(4) . . ?
N4G C4 Fe1G 173.9(4) . . ?
N4 C4 Fe1 178.9 . . ?
N4G C4 Fe1 174.5(4) . . ?
Fe1G C4 Fe1 1.80(4) . . ?
N3 C3 N3G 4.1(4) . . ?
N3 C3 Fe1G 177.83(3) . . ?
N3G C3 Fe1G 175.9(4) . . ?
N3 C3 Fe1 177.091(2) . . ?
N3G C3 Fe1 175.0(4) . . ?
Fe1G C3 Fe1 0.93(3) . . ?
N6 C6 N6G 8.1(5) . . ?
N6 C6 Fe1 176.9 . . ?
N6G C6 Fe1 169.7(4) . . ?
N6 C6 Fe1G 175.43(3) . . ?
N6G C6 Fe1G 167.7(4) . . ?
Fe1 C6 Fe1G 1.96(4) . . ?
C5 N5 C5G 3.4(4) . . ?
C1 N1 C1G 2.5(4) . . ?
C2 N2 C2G 1.7(4) . . ?
C4G N4 C4 5.0(4) . . ?
C3G N3 C3 2.6(4) . . ?
C6 N6 C6G 6.6(4) . . ?
H97A O97 H97B 95.957(4) . . ?
H98A O98 H98B 103.018(3) . . ?
H99A O99 H99B 102.699(3) . . ?
O40 Nd1G O40G 5.65(19) . . ?
O40 Nd1G O10G 150.56(17) . . ?
O40G Nd1G O10G 146.6(3) . . ?
O40 Nd1G O20G 103.60(15) . . ?
O40G Nd1G O20G 109.1(2) . . ?
O10G Nd1G O20G 91.3(2) . . ?
O40 Nd1G O20 100.43(2) . . ?
O40G Nd1G O20 105.94(19) . . ?
O10G Nd1G O20 93.79(17) . . ?
O20G Nd1G O20 3.24(14) . . ?
O40 Nd1G O30G 90.71(16) . . ?
O40G Nd1G O30G 86.8(2) . . ?
O10G Nd1G O30G 92.3(2) . . ?
O20G Nd1G O30G 143.2(2) . . ?
O20 Nd1G O30G 144.90(16) . . ?
O40 Nd1G O10 146.49(2) . . ?
O40G Nd1G O10 141.96(18) . . ?
O10G Nd1G O10 6.71(17) . . ?
O20G Nd1G O10 97.96(14) . . ?
O20 Nd1G O10 100.493(17) . . ?
O30G Nd1G O10 86.99(15) . . ?
O40 Nd1G O4G 78.21(19) . . ?
O40G Nd1G O4G 79.3(3) . . ?
O10G Nd1G O4G 83.0(3) . . ?
O20G Nd1G O4G 71.0(2) . . ?
O20 Nd1G O4G 69.37(15) . . ?
O30G Nd1G O4G 145.7(2) . . ?
O10 Nd1G O4G 85.1(2) . . ?
O40 Nd1G O1G 77.6(2) . . ?
O40G Nd1G O1G 72.6(3) . . ?
O10G Nd1G O1G 75.1(3) . . ?
O20G Nd1G O1G 141.3(2) . . ?
O20 Nd1G O1G 140.30(15) . . ?
O30G Nd1G O1G 74.5(2) . . ?
O10 Nd1G O1G 69.6(2) . . ?
O4G Nd1G O1G 71.5(2) . . ?
O40 Nd1G O2G 69.19(15) . . ?
O40G Nd1G O2G 72.6(2) . . ?
O10G Nd1G O2G 140.1(2) . . ?
O20G Nd1G O2G 73.6(2) . . ?
O20 Nd1G O2G 72.86(13) . . ?
O30G Nd1G O2G 80.5(2) . . ?
O10 Nd1G O2G 142.67(15) . . ?
O4G Nd1G O2G 123.6(2) . . ?
O1G Nd1G O2G 137.7(2) . . ?
O40 Nd1G O3G 137.04(15) . . ?
O40G Nd1G O3G 139.0(2) . . ?
O10G Nd1G O3G 71.5(2) . . ?
O20G Nd1G O3G 72.4(2) . . ?
O20 Nd1G O3G 75.12(15) . . ?
O30G Nd1G O3G 74.2(2) . . ?
O10 Nd1G O3G 74.02(14) . . ?
O4G Nd1G O3G 134.4(2) . . ?
O1G Nd1G O3G 132.5(3) . . ?
O2G Nd1G O3G 68.8(2) . . ?
Nd1G O1G H1A 112.6(5) . . ?
Nd1G O1G H1B 119.6(5) . . ?
H1A O1G H1B 109.8(8) . . ?
Nd1G O2G H2A 133.9(5) . . ?
Nd1G O2G H2B 119.5(4) . . ?
H2A O2G H2B 106.6(5) . . ?
Nd1G O3G H3A 105.5(4) . . ?
Nd1G O3G H3B 123.5(5) . . ?
H3A O3G H3B 121.6(7) . . ?
Nd1G O4G H4A 120.1(5) . . ?
Nd1G O4G H4B 123.7(5) . . ?
H4A O4G H4B 114.8(6) . . ?
C30G O30G Nd1G 150.2(8) . . ?
C30G N30G C32G 131.5(15) . . ?
C30G N30G C31G 118.9(14) . . ?
C32G N30G C31G 109.6(14) . . ?
N30G C30G O30G 121.7(14) . . ?
N30G C30G C33G 117.9(15) . . ?
O30G C30G C33G 120.3(13) . . ?
C30G C33G H33G 109.5 . . ?
C30G C33G H33H 109.5 . . ?
H33G C33G H33H 109.5 . . ?
C30G C33G H33I 109.5 . . ?
H33G C33G H33I 109.5 . . ?
H33H C33G H33I 109.5 . . ?
N30G C31G H31G 109.5 . . ?
N30G C31G H31H 109.5 . . ?
H31G C31G H31H 109.5 . . ?
N30G C31G H31I 109.5 . . ?
H31G C31G H31I 109.5 . . ?
H31H C31G H31I 109.5 . . ?
N30G C32G H32G 109.5 . . ?
N30G C32G H32H 109.5 . . ?
H32G C32G H32H 109.5 . . ?
N30G C32G H32I 109.5 . . ?
H32G C32G H32I 109.5 . . ?
H32H C32G H32I 109.5 . . ?
C40G O40G Nd1G 158.1(9) . . ?
C40G N40G C42G 90.9(17) . . ?
C40G N40G C41G 145(2) . . ?
C42G N40G C41G 122.8(15) . . ?
N40G C40G O40G 93.4(17) . . ?
N40G C40G O40 98.9(18) . . ?
O40G C40G O40 7.9(3) . . ?
N40G C40G C43G 153(2) . . ?
O40G C40G C43G 112.9(15) . . ?
O40 C40G C43G 107.7(15) . . ?
C40G C43G H43G 109.5 . . ?
C40G C43G H43H 109.5 . . ?
H43G C43G H43H 109.5 . . ?
C40G C43G H43I 109.5 . . ?
H43G C43G H43I 109.5 . . ?
H43H C43G H43I 109.5 . . ?
N40G C41G H41G 109.5 . . ?
N40G C41G H41H 109.5 . . ?
H41G C41G H41H 109.5 . . ?
N40G C41G H41I 109.5 . . ?
H41G C41G H41I 109.5 . . ?
H41H C41G H41I 109.5 . . ?
N40G C42G H42G 109.5 . . ?
N40G C42G H42H 109.5 . . ?
H42G C42G H42H 109.5 . . ?
N40G C42G H42I 109.5 . . ?
H42G C42G H42I 109.5 . . ?
H42H C42G H42I 109.5 . . ?
C20G O20G Nd1G 174.0(9) . . ?
C20G N20G C22G 125.0(15) . . ?
C20G N20G C21G 114.1(15) . . ?
C22G N20G C21G 120.4(11) . . ?
N20G C20G O20 119.1(16) . . ?
N20G C20G O20G 124.4(17) . . ?
O20 C20G O20G 5.8(3) . . ?
N20G C20G C23G 116.1(16) . . ?
O20 C20G C23G 124.8(14) . . ?
O20G C20G C23G 119.4(14) . . ?
C20G C23G H23G 109.5 . . ?
C20G C23G H23H 109.5 . . ?
H23G C23G H23H 109.5 . . ?
C20G C23G H23I 109.5 . . ?
H23G C23G H23I 109.5 . . ?
H23H C23G H23I 109.5 . . ?
N20G C21G H21G 109.5 . . ?
N20G C21G H21H 109.5 . . ?
H21G C21G H21H 109.5 . . ?
N20G C21G H21I 109.5 . . ?
H21G C21G H21I 109.5 . . ?
H21H C21G H21I 109.5 . . ?
N20G C22G H22G 109.5 . . ?
N20G C22G H22H 109.5 . . ?
H22G C22G H22H 109.5 . . ?
N20G C22G H22I 109.5 . . ?
H22G C22G H22I 109.5 . . ?
H22H C22G H22I 109.5 . . ?
C10G O10G C10 6.0(5) . . ?
C10G O10G Nd1G 150.0(7) . . ?
C10 O10G Nd1G 149.5(5) . . ?
C10G N10G C10 4.6(5) . . ?
C10G N10G C11G 119.7(11) . . ?
C10 N10G C11G 124.3(9) . . ?
C10G N10G C12G 127.1(11) . . ?
C10 N10G C12G 122.6(9) . . ?
C11G N10G C12G 112.3(11) . . ?
O10 C10G O10G 13.1(3) . . ?
O10 C10G N10 131.0(8) . . ?
O10G C10G N10 118.0(9) . . ?
O10 C10G N10G 136.5(9) . . ?
O10G C10G N10G 123.9(10) . . ?
N10 C10G N10G 12.9(4) . . ?
O10 C10G C13G 103.8(8) . . ?
O10G C10G C13G 116.8(9) . . ?
N10 C10G C13G 125.1(9) . . ?
N10G C10G C13G 118.8(10) . . ?
C10G C13G H13G 109.5 . . ?
C10G C13G H13H 109.5 . . ?
H13G C13G H13H 109.5 . . ?
C10G C13G H13I 109.5 . . ?
H13G C13G H13I 109.5 . . ?
H13H C13G H13I 109.5 . . ?
N10G C11G H11G 109.5 . . ?
N10G C11G H11H 109.5 . . ?
H11G C11G H11H 109.5 . . ?
N10G C11G H11I 109.5 . . ?
H11G C11G H11I 109.5 . . ?
H11H C11G H11I 109.5 . . ?
N10G C12G H12G 109.5 . . ?
N10G C12G H12H 109.5 . . ?
H12G C12G H12H 109.5 . . ?
N10G C12G H12I 109.5 . . ?
H12G C12G H12I 109.5 . . ?
H12H C12G H12I 109.5 . . ?
C3 Fe1G C5G 174.5(3) . . ?
C3 Fe1G C4 94.67(5) . . ?
C5G Fe1G C4 88.3(2) . . ?
C3 Fe1G C2G 94.9(3) . . ?
C5G Fe1G C2G 89.7(4) . . ?
C4 Fe1G C2G 90.5(2) . . ?
C3 Fe1G C3G 1.5(3) . . ?
C5G Fe1G C3G 175.5(3) . . ?
C4 Fe1G C3G 94.9(2) . . ?
C2G Fe1G C3G 93.4(4) . . ?
C3 Fe1G C4G 93.0(2) . . ?
C5G Fe1G C4G 90.1(3) . . ?
C4 Fe1G C4G 2.9(2) . . ?
C2G Fe1G C4G 88.3(3) . . ?
C3G Fe1G C4G 93.1(3) . . ?
C3 Fe1G C6G 85.5(3) . . ?
C5G Fe1G C6G 90.1(4) . . ?
C4 Fe1G C6G 87.1(2) . . ?
C2G Fe1G C6G 177.7(3) . . ?
C3G Fe1G C6G 86.9(4) . . ?
C4G Fe1G C6G 89.4(3) . . ?
C3 Fe1G C6 88.83(5) . . ?
C5G Fe1G C6 86.6(3) . . ?
C4 Fe1G C6 88.96(5) . . ?
C2G Fe1G C6 176.3(3) . . ?
C3G Fe1G C6 90.3(3) . . ?
C4G Fe1G C6 91.3(3) . . ?
C6G Fe1G C6 4.0(3) . . ?
C3 Fe1G C2 95.17(5) . . ?
C5G Fe1G C2 89.5(3) . . ?
C4 Fe1G C2 89.53(4) . . ?
C2G Fe1G C2 1.0(2) . . ?
C3G Fe1G C2 93.7(3) . . ?
C4G Fe1G C2 87.3(3) . . ?
C6G Fe1G C2 176.6(2) . . ?
C6 Fe1G C2 175.82(7) . . ?
C3 Fe1G C1G 89.2(2) . . ?
C5G Fe1G C1G 87.8(3) . . ?
C4 Fe1G C1G 176.1(3) . . ?
C2G Fe1G C1G 89.6(3) . . ?
C3G Fe1G C1G 89.0(3) . . ?
C4G Fe1G C1G 177.1(4) . . ?
C6G Fe1G C1G 92.7(3) . . ?
C6 Fe1G C1G 90.6(2) . . ?
C2 Fe1G C1G 90.6(2) . . ?
C3 Fe1G C1 89.04(4) . . ?
C5G Fe1G C1 88.1(2) . . ?
C4 Fe1G C1 176.14(7) . . ?
C2G Fe1G C1 88.1(2) . . ?
C3G Fe1G C1 88.8(2) . . ?
C4G Fe1G C1 176.0(3) . . ?
C6G Fe1G C1 94.2(2) . . ?
C6 Fe1G C1 92.19(4) . . ?
C2 Fe1G C1 89.07(5) . . ?
C1G Fe1G C1 1.6(2) . . ?
C3 Fe1G C5 174.88(6) . . ?
C5G Fe1G C5 2.4(3) . . ?
C4 Fe1G C5 89.66(5) . . ?
C2G Fe1G C5 87.8(3) . . ?
C3G Fe1G C5 175.3(2) . . ?
C4G Fe1G C5 91.5(2) . . ?
C6G Fe1G C5 92.0(3) . . ?
C6 Fe1G C5 88.51(5) . . ?
C2 Fe1G C5 87.58(5) . . ?
C1G Fe1G C5 86.4(2) . . ?
C1 Fe1G C5 86.68(5) . . ?
N5G C5G N5 1.1(5) . . ?
N5G C5G Fe1 174.0(9) . . ?
N5 C5G Fe1 173.0(7) . . ?
N5G C5G Fe1G 174.6(9) . . ?
N5 C5G Fe1G 173.6(7) . . ?
Fe1 C5G Fe1G 0.88(3) . . ?
N1G C1G N1 6.9(4) . . ?
N1G C1G Fe1 173.9(8) . . ?
N1 C1G Fe1 174.7(6) . . ?
N1G C1G Fe1G 175.6(8) . . ?
N1 C1G Fe1G 174.6(6) . . ?
Fe1 C1G Fe1G 1.76(4) . . ?
N2G C2G N2 5.6(4) . . ?
N2G C2G Fe1 175.2(8) . . ?
N2 C2G Fe1 175.6(6) . . ?
N2G C2G Fe1G 177.1(8) . . ?
N2 C2G Fe1G 175.4(6) . . ?
Fe1 C2G Fe1G 1.97(4) . . ?
N4 C4G N4G 6.7(4) . . ?
N4 C4G Fe1G 172.0(6) . . ?
N4G C4G Fe1G 178.0(8) . . ?
N4 C4G Fe1 171.2(6) . . ?
N4G C4G Fe1 176.3(8) . . ?
Fe1G C4G Fe1 1.75(4) . . ?
N3 C3G N3G 4.3(4) . . ?
N3 C3G Fe1G 174.2(7) . . ?
N3G C3G Fe1G 175.9(7) . . ?
N3 C3G Fe1 173.9(7) . . ?
N3G C3G Fe1 175.1(7) . . ?
Fe1G C3G Fe1 0.91(3) . . ?
N6 C6G N6G 8.3(5) . . ?
N6 C6G Fe1G 173.1(7) . . ?
N6G C6G Fe1G 177.6(8) . . ?
N6 C6G Fe1 171.2(7) . . ?
N6G C6G Fe1 178.2(8) . . ?
Fe1G C6G Fe1 1.96(4) . . ?
C5 N5G C5G 3.8(4) . . ?
C1 N1G C1G 2.8(4) . . ?
C2 N2G C2G 1.7(4) . . ?
C4G N4G C4 4.8(4) . . ?
C3G N3G C3 2.3(4) . . ?
C6G N6G C6 6.5(4) . . ?
H97A O97G H97B 98.2(8) . . ?
H98A O98G H98B 108.0(7) . . ?
H99A O99G H99B 112.0(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O97 0.96 1.76 2.67688(13) 157.715(2) .
O1 H1B O98 0.97 2.01 2.84779(11) 144.160(1) 1_655
O2 H2A N4 0.96 1.83 2.78411(14) 171.113(1) 3
O2 H2B N3 0.96 1.99 2.89242(16) 155.281(1) 4_566
O3 H3A N3 0.97 1.95 2.91034(13) 170.473(1) 4_566
O3 H3B N6 0.97 1.80 2.74429(12) 164.032(1) .
O4 H4A N1 0.97 1.85 2.81031(11) 174.395(1) 3_565
O4 H4B O99 0.96 1.85 2.80747(17) 176.589(1) .
O97 H97A N5 0.97 1.98 2.94675(13) 173.452(1) 1_655
O97 H97B N2 0.97 1.98 2.93502(12) 169.914(2) 4_666
O98 H98A O99 0.96 1.88 2.80821(17) 161.536(1) 3_565
O98 H98B N5 0.96 1.94 2.85916(12) 159.996(1) .
O99 H99A O98 0.97 1.82 2.78019(15) 169.851(1) 1_655
O99 H99B N2 0.96 1.94 2.90346(11) 175.4 4_666

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        17.50
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         2.475
_refine_diff_density_min         -3.534
_refine_diff_density_rms         0.157

# Attachment '- NdFeDMA_GS.cif'

data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 823988'
#TrackingRef '- NdFeDMA_GS.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
NdFeDMA Ground State
;
_chemical_name_common            'NdFeDMA Ground State'
_chemical_melting_point          ?
_chemical_formula_moiety         'Fe C6 N6, Nd C16 H50 N4 O11'
_chemical_formula_sum            'C22 H50 Fe N10 Nd O11'
_chemical_formula_weight         830.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1985 0.3063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.9799 1.1650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.3639(13)
_cell_length_b                   14.0753(13)
_cell_length_c                   17.8029(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.295(2)
_cell_angle_gamma                90.00
_cell_volume                     3598.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    15(2)
_cell_measurement_reflns_used    5320
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      15(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       \f-scans
_diffrn_detector_area_resol_mean 12.00
_diffrn_standards_number         0
_diffrn_reflns_number            106328
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         21.21
_reflns_number_total             17246
_reflns_number_gt                13054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT+ (Bruker-AXS. Madison WI)'
_computing_data_reduction        
'SADABS (Sheldrick, 1997), SORTAV (Blessing, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17246
_refine_ls_number_parameters     505
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.210346(5) 0.254456(5) 0.074240(4) 0.00718(2) Uani 1 1 d . A .
O1 O 0.36402(8) 0.25705(7) 0.00879(7) 0.0127(2) Uani 1 1 d D . .
H1A H 0.4193(9) 0.2316(13) 0.0325(11) 0.015 Uiso 1 1 d D . .
H1B H 0.3820(13) 0.3136(9) -0.0175(10) 0.015 Uiso 1 1 d D . .
O2 O 0.12541(8) 0.13910(8) 0.15449(7) 0.0169(2) Uani 1 1 d D . .
H2A H 0.1439(14) 0.0800(9) 0.1765(11) 0.020 Uiso 1 1 d D . .
H2B H 0.0642(7) 0.1518(15) 0.1718(11) 0.020 Uiso 1 1 d D . .
O3 O 0.04316(8) 0.25445(8) 0.03736(7) 0.0163(2) Uani 1 1 d D . .
H3A H 0.0039(14) 0.2481(13) 0.0807(9) 0.020 Uiso 1 1 d D . .
H3B H 0.0162(15) 0.2603(13) -0.0122(6) 0.020 Uiso 1 1 d D . .
O4 O 0.30713(8) 0.39009(8) 0.11921(7) 0.0166(2) Uani 1 1 d D . .
H4A H 0.2862(14) 0.4347(12) 0.1559(9) 0.020 Uiso 1 1 d D . .
H4B H 0.3724(6) 0.3974(15) 0.1110(12) 0.020 Uiso 1 1 d D . .
O30 O 0.20917(8) 0.11866(8) -0.00445(7) 0.0173(2) Uani 1 1 d . . .
N30 N 0.20230(12) -0.03801(11) -0.02538(10) 0.0111(4) Uani 0.793(4) 1 d P A 1
C30 C 0.24370(14) 0.04507(13) -0.03414(11) 0.0117(4) Uani 0.793(4) 1 d P A 1
C33 C 0.33173(12) 0.04625(15) -0.07943(11) 0.0235(4) Uani 0.793(4) 1 d P A 1
H33A H 0.3560 0.1098 -0.0810 0.035 Uiso 0.793(4) 1 calc PR A 1
H33B H 0.3178 0.0249 -0.1296 0.035 Uiso 0.793(4) 1 calc PR A 1
H33C H 0.3772 0.0049 -0.0564 0.035 Uiso 0.793(4) 1 calc PR A 1
C31 C 0.11670(12) -0.04257(13) 0.01782(10) 0.0203(3) Uani 0.793(4) 1 d P A 1
H31A H 0.1298 -0.0720 0.0656 0.031 Uiso 0.793(4) 1 calc PR A 1
H31B H 0.0708 -0.0793 -0.0094 0.031 Uiso 0.793(4) 1 calc PR A 1
H31C H 0.0935 0.0205 0.0256 0.031 Uiso 0.793(4) 1 calc PR A 1
C32 C 0.23791(12) -0.12639(11) -0.05678(10) 0.0181(3) Uani 0.793(4) 1 d P A 1
H32A H 0.2932 -0.1134 -0.0843 0.027 Uiso 0.793(4) 1 calc PR A 1
H32B H 0.1916 -0.1538 -0.0899 0.027 Uiso 0.793(4) 1 calc PR A 1
H32C H 0.2523 -0.1701 -0.0168 0.027 Uiso 0.793(4) 1 calc PR A 1
N30A N 0.2531(5) -0.0191(4) -0.0484(4) 0.0139(16) Uani 0.207(4) 1 d P A 2
C30A C 0.1942(6) 0.0278(5) -0.0071(4) 0.0131(16) Uani 0.207(4) 1 d P A 2
C33A C 0.11670(12) -0.04257(13) 0.01782(10) 0.0203(3) Uani 0.207(4) 1 d P A 2
H33D H 0.1385 -0.0778 0.0609 0.031 Uiso 0.207(4) 1 calc PR A 2
H33E H 0.1021 -0.0857 -0.0225 0.031 Uiso 0.207(4) 1 calc PR A 2
H33F H 0.0619 -0.0075 0.0304 0.031 Uiso 0.207(4) 1 calc PR A 2
C32A C 0.23791(12) -0.12639(11) -0.05678(10) 0.0181(3) Uani 0.207(4) 1 d P A 2
H32D H 0.2521 -0.1572 -0.0098 0.027 Uiso 0.207(4) 1 calc PR A 2
H32E H 0.2779 -0.1507 -0.0948 0.027 Uiso 0.207(4) 1 calc PR A 2
H32F H 0.1742 -0.1385 -0.0710 0.027 Uiso 0.207(4) 1 calc PR A 2
C31A C 0.33173(12) 0.04625(15) -0.07943(11) 0.0235(4) Uani 0.207(4) 1 d P A 2
H31D H 0.3167 0.1116 -0.0700 0.035 Uiso 0.207(4) 1 calc PR A 2
H31E H 0.3367 0.0364 -0.1325 0.035 Uiso 0.207(4) 1 calc PR A 2
H31F H 0.3899 0.0308 -0.0548 0.035 Uiso 0.207(4) 1 calc PR A 2
O40 O 0.31795(8) 0.17356(9) 0.15312(8) 0.0223(3) Uani 1 1 d . . .
N40 N 0.43615(14) 0.08663(15) 0.19702(12) 0.0127(5) Uani 0.644(4) 1 d P A 1
C40 C 0.38836(17) 0.16687(18) 0.19964(14) 0.0133(5) Uani 0.644(4) 1 d P A 1
C43 C 0.41980(13) 0.23850(13) 0.25712(11) 0.0209(3) Uani 0.644(4) 1 d P A 1
H43A H 0.4792 0.2637 0.2436 0.031 Uiso 0.644(4) 1 calc PR A 1
H43B H 0.4252 0.2085 0.3055 0.031 Uiso 0.644(4) 1 calc PR A 1
H43C H 0.3751 0.2891 0.2591 0.031 Uiso 0.644(4) 1 calc PR A 1
C41 C 0.40477(13) 0.01416(12) 0.13904(11) 0.0209(3) Uani 0.644(4) 1 d P A 1
H41A H 0.3400 0.0236 0.1268 0.031 Uiso 0.644(4) 1 calc PR A 1
H41B H 0.4138 -0.0486 0.1589 0.031 Uiso 0.644(4) 1 calc PR A 1
H41C H 0.4406 0.0215 0.0946 0.031 Uiso 0.644(4) 1 calc PR A 1
C42 C 0.52101(11) 0.07303(13) 0.24298(10) 0.0194(3) Uani 0.644(4) 1 d P A 1
H42A H 0.5721 0.0590 0.2110 0.029 Uiso 0.644(4) 1 calc PR A 1
H42B H 0.5122 0.0212 0.2771 0.029 Uiso 0.644(4) 1 calc PR A 1
H42C H 0.5343 0.1299 0.2709 0.029 Uiso 0.644(4) 1 calc PR A 1
N40A N 0.4396(3) 0.1382(3) 0.2237(2) 0.0107(8) Uani 0.356(4) 1 d P A 2
C40A C 0.3817(3) 0.1107(3) 0.1690(2) 0.0104(9) Uani 0.356(4) 1 d P A 2
C43A C 0.40477(13) 0.01416(12) 0.13904(11) 0.0209(3) Uani 0.356(4) 1 d P A 2
H43D H 0.3513 -0.0115 0.1128 0.031 Uiso 0.356(4) 1 calc PR A 2
H43E H 0.4222 -0.0270 0.1800 0.031 Uiso 0.356(4) 1 calc PR A 2
H43F H 0.4556 0.0192 0.1051 0.031 Uiso 0.356(4) 1 calc PR A 2
C42A C 0.52101(11) 0.07303(13) 0.24298(10) 0.0194(3) Uani 0.356(4) 1 d P A 2
H42D H 0.4992 0.0088 0.2466 0.029 Uiso 0.356(4) 1 calc PR A 2
H42E H 0.5489 0.0920 0.2901 0.029 Uiso 0.356(4) 1 calc PR A 2
H42F H 0.5664 0.0771 0.2043 0.029 Uiso 0.356(4) 1 calc PR A 2
C41A C 0.41980(13) 0.23850(13) 0.25712(11) 0.0209(3) Uani 0.356(4) 1 d P A 2
H41D H 0.3640 0.2640 0.2343 0.031 Uiso 0.356(4) 1 calc PR A 2
H41E H 0.4712 0.2800 0.2473 0.031 Uiso 0.356(4) 1 calc PR A 2
H41F H 0.4121 0.2332 0.3104 0.031 Uiso 0.356(4) 1 calc PR A 2
O20 O 0.13123(8) 0.34445(8) 0.16544(6) 0.0135(2) Uani 1 1 d . . .
N20 N 0.09528(15) 0.37225(15) 0.28446(13) 0.0125(5) Uani 0.599(4) 1 d P A 1
C20 C 0.08518(18) 0.39253(18) 0.21245(15) 0.0118(5) Uani 0.599(4) 1 d P A 1
C23 C 0.01828(12) 0.47528(13) 0.19327(11) 0.0213(3) Uani 0.599(4) 1 d P A 1
H23A H 0.0489 0.5346 0.2036 0.032 Uiso 0.599(4) 1 calc PR A 1
H23B H -0.0362 0.4703 0.2232 0.032 Uiso 0.599(4) 1 calc PR A 1
H23C H 0.0005 0.4724 0.1410 0.032 Uiso 0.599(4) 1 calc PR A 1
C21 C 0.15720(13) 0.29267(14) 0.30441(12) 0.0262(4) Uani 0.599(4) 1 d P A 1
H21A H 0.1580 0.2481 0.2636 0.039 Uiso 0.599(4) 1 calc PR A 1
H21B H 0.1350 0.2617 0.3486 0.039 Uiso 0.599(4) 1 calc PR A 1
H21C H 0.2191 0.3162 0.3141 0.039 Uiso 0.599(4) 1 calc PR A 1
C22 C 0.05102(13) 0.43899(15) 0.33933(10) 0.0240(4) Uani 0.599(4) 1 d P A 1
H22A H 0.0809 0.4999 0.3370 0.036 Uiso 0.599(4) 1 calc PR A 1
H22B H 0.0579 0.4137 0.3892 0.036 Uiso 0.599(4) 1 calc PR A 1
H22C H -0.0140 0.4459 0.3267 0.036 Uiso 0.599(4) 1 calc PR A 1
N20A N 0.0596(2) 0.4216(2) 0.25659(17) 0.0091(7) Uani 0.401(4) 1 d P A 2
C20A C 0.1155(3) 0.3525(2) 0.2365(2) 0.0091(7) Uani 0.401(4) 1 d P A 2
C23A C 0.15720(13) 0.29267(14) 0.30441(12) 0.0262(4) Uani 0.401(4) 1 d P A 2
H23D H 0.2013 0.2475 0.2860 0.039 Uiso 0.401(4) 1 calc PR A 2
H23E H 0.1078 0.2596 0.3288 0.039 Uiso 0.401(4) 1 calc PR A 2
H23F H 0.1878 0.3345 0.3397 0.039 Uiso 0.401(4) 1 calc PR A 2
C22A C 0.05102(13) 0.43899(15) 0.33933(10) 0.0240(4) Uani 0.401(4) 1 d P A 2
H22D H 0.0788 0.3872 0.3668 0.036 Uiso 0.401(4) 1 calc PR A 2
H22E H -0.0136 0.4439 0.3514 0.036 Uiso 0.401(4) 1 calc PR A 2
H22F H 0.0823 0.4971 0.3527 0.036 Uiso 0.401(4) 1 calc PR A 2
C21A C 0.01828(12) 0.47528(13) 0.19327(11) 0.0213(3) Uani 0.401(4) 1 d P A 2
H21D H 0.0498 0.5351 0.1886 0.032 Uiso 0.401(4) 1 calc PR A 2
H21E H -0.0465 0.4863 0.2021 0.032 Uiso 0.401(4) 1 calc PR A 2
H21F H 0.0246 0.4395 0.1477 0.032 Uiso 0.401(4) 1 calc PR A 2
O10 O 0.19515(8) 0.35434(7) -0.03258(6) 0.0139(2) Uani 1 1 d . . .
N10 N 0.18128(10) 0.51253(9) -0.03950(8) 0.0144(2) Uani 1 1 d . . .
C10 C 0.21342(10) 0.43113(10) -0.06510(8) 0.0112(3) Uani 1 1 d . A .
C13 C 0.27221(13) 0.42999(14) -0.13362(10) 0.0211(3) Uani 1 1 d . . .
H13A H 0.2867 0.3655 -0.1465 0.032 Uiso 1 1 calc R A .
H13B H 0.3289 0.4644 -0.1236 0.032 Uiso 1 1 calc R . .
H13C H 0.2387 0.4594 -0.1747 0.032 Uiso 1 1 calc R . .
C11 C 0.12434(13) 0.51363(13) 0.02711(10) 0.0206(3) Uani 1 1 d . A .
H11A H 0.0956 0.4526 0.0332 0.031 Uiso 1 1 calc R . .
H11B H 0.0770 0.5614 0.0216 0.031 Uiso 1 1 calc R . .
H11C H 0.1628 0.5276 0.0705 0.031 Uiso 1 1 calc R . .
C12 C 0.20444(16) 0.60530(12) -0.06998(12) 0.0270(4) Uani 1 1 d . A .
H12A H 0.2445 0.5975 -0.1120 0.041 Uiso 1 1 calc R . .
H12B H 0.2358 0.6425 -0.0319 0.041 Uiso 1 1 calc R . .
H12C H 0.1484 0.6371 -0.0861 0.041 Uiso 1 1 calc R . .
Fe1 Fe -0.219590(14) 0.254568(13) -0.214383(12) 0.00674(4) Uani 1 1 d . . .
C5 C -0.31541(11) 0.24691(9) -0.13921(9) 0.0105(2) Uani 1 1 d . . .
C1 C -0.24047(10) 0.39084(10) -0.22069(8) 0.0106(2) Uani 1 1 d . . .
C2 C -0.31584(10) 0.23444(10) -0.29105(9) 0.0104(2) Uani 1 1 d . . .
C4 C -0.20127(10) 0.11841(10) -0.20980(8) 0.0100(2) Uani 1 1 d . . .
C3 C -0.12072(10) 0.26922(10) -0.28605(8) 0.0100(2) Uani 1 1 d . . .
C6 C -0.12322(10) 0.26733(10) -0.13712(9) 0.0108(2) Uani 1 1 d . . .
N5 N -0.37285(10) 0.24417(9) -0.09493(8) 0.0139(2) Uani 1 1 d . . .
N1 N -0.25559(9) 0.47128(9) -0.22412(8) 0.0133(2) Uani 1 1 d . . .
N2 N -0.37442(10) 0.22082(10) -0.33538(8) 0.0146(2) Uani 1 1 d . . .
N4 N -0.18954(9) 0.03731(9) -0.20598(8) 0.0128(2) Uani 1 1 d . . .
N3 N -0.06071(10) 0.28143(9) -0.32714(8) 0.0133(2) Uani 1 1 d . . .
N6 N -0.06473(10) 0.27070(10) -0.09161(8) 0.0142(2) Uani 1 1 d . . .
O97 O 0.53190(8) 0.17740(8) 0.04002(7) 0.0144(2) Uani 1 1 d D . .
H97A H 0.5672(12) 0.1972(14) -0.0019(8) 0.017 Uiso 1 1 d D . .
H97B H 0.5658(13) 0.2152(13) 0.0764(9) 0.017 Uiso 1 1 d D . .
O98 O -0.50760(8) 0.38669(8) -0.05692(7) 0.0138(2) Uani 1 1 d D . .
H98A H -0.4993(14) 0.4474(8) -0.0798(10) 0.017 Uiso 1 1 d D . .
H98B H -0.4609(11) 0.3486(12) -0.0792(11) 0.017 Uiso 1 1 d D . .
O99 O 0.50000(8) 0.41970(8) 0.09649(6) 0.0125(2) Uani 1 1 d D . .
H99A H 0.5044(14) 0.4053(14) 0.0444(5) 0.015 Uiso 1 1 d D . .
H99B H 0.5437(11) 0.3762(11) 0.1193(10) 0.015 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.00734(3) 0.00605(3) 0.00816(4) 0.00009(2) 0.00032(2) -0.00017(2)
O1 0.0114(5) 0.0113(5) 0.0154(6) 0.0007(4) 0.0030(4) 0.0003(4)
O2 0.0120(5) 0.0135(5) 0.0253(7) 0.0089(4) 0.0061(4) 0.0026(4)
O3 0.0095(5) 0.0301(7) 0.0093(5) 0.0015(4) -0.0009(4) -0.0008(4)
O4 0.0123(5) 0.0167(5) 0.0209(6) -0.0103(4) 0.0041(4) -0.0036(4)
O30 0.0181(6) 0.0098(5) 0.0241(6) -0.0054(4) 0.0043(5) -0.0005(4)
N30 0.0134(8) 0.0081(6) 0.0118(8) -0.0023(5) 0.0007(6) 0.0006(5)
C30 0.0117(9) 0.0113(8) 0.0121(9) -0.0028(6) 0.0003(7) -0.0001(6)
C33 0.0151(8) 0.0348(10) 0.0208(9) -0.0047(7) 0.0058(6) -0.0052(7)
C31 0.0163(8) 0.0290(9) 0.0158(8) 0.0068(6) 0.0018(6) -0.0052(6)
C32 0.0195(8) 0.0103(6) 0.0243(9) -0.0080(6) -0.0044(6) 0.0039(5)
N30A 0.017(3) 0.008(3) 0.017(3) -0.004(2) -0.002(3) 0.000(2)
C30A 0.020(4) 0.012(3) 0.007(3) 0.003(2) -0.002(3) 0.002(3)
C33A 0.0163(8) 0.0290(9) 0.0158(8) 0.0068(6) 0.0018(6) -0.0052(6)
C32A 0.0195(8) 0.0103(6) 0.0243(9) -0.0080(6) -0.0044(6) 0.0039(5)
C31A 0.0151(8) 0.0348(10) 0.0208(9) -0.0047(7) 0.0058(6) -0.0052(7)
O40 0.0118(6) 0.0292(7) 0.0258(7) 0.0143(5) -0.0008(5) 0.0035(5)
N40 0.0103(9) 0.0154(10) 0.0124(10) 0.0031(7) -0.0008(7) 0.0007(7)
C40 0.0116(11) 0.0177(11) 0.0106(11) 0.0044(8) 0.0015(8) -0.0017(8)
C43 0.0202(8) 0.0247(8) 0.0179(8) -0.0049(6) 0.0056(6) -0.0080(6)
C41 0.0223(9) 0.0152(7) 0.0257(9) -0.0014(6) 0.0086(7) -0.0028(6)
C42 0.0120(7) 0.0253(8) 0.0207(9) 0.0099(6) -0.0040(6) 0.0012(6)
N40A 0.0092(16) 0.0119(16) 0.0109(18) 0.0020(12) 0.0004(12) 0.0031(12)
C40A 0.0083(17) 0.0107(17) 0.012(2) 0.0035(13) 0.0016(13) -0.0025(13)
C43A 0.0223(9) 0.0152(7) 0.0257(9) -0.0014(6) 0.0086(7) -0.0028(6)
C42A 0.0120(7) 0.0253(8) 0.0207(9) 0.0099(6) -0.0040(6) 0.0012(6)
C41A 0.0202(8) 0.0247(8) 0.0179(8) -0.0049(6) 0.0056(6) -0.0080(6)
O20 0.0140(5) 0.0148(5) 0.0119(5) -0.0042(4) 0.0047(4) -0.0025(4)
N20 0.0126(10) 0.0130(10) 0.0119(11) -0.0019(7) 0.0017(8) -0.0003(7)
C20 0.0103(11) 0.0118(11) 0.0133(13) -0.0014(9) 0.0025(9) -0.0025(8)
C23 0.0148(7) 0.0241(8) 0.0251(9) 0.0139(7) 0.0012(6) 0.0010(6)
C21 0.0177(8) 0.0268(9) 0.0340(11) 0.0108(8) 0.0006(7) 0.0065(7)
C22 0.0170(8) 0.0379(10) 0.0173(9) -0.0149(7) 0.0058(6) -0.0063(7)
N20A 0.0102(14) 0.0107(13) 0.0064(15) -0.0013(10) 0.0007(10) -0.0002(10)
C20A 0.0115(16) 0.0077(14) 0.0080(17) -0.0003(11) 0.0003(12) -0.0031(12)
C23A 0.0177(8) 0.0268(9) 0.0340(11) 0.0108(8) 0.0006(7) 0.0065(7)
C22A 0.0170(8) 0.0379(10) 0.0173(9) -0.0149(7) 0.0058(6) -0.0063(7)
C21A 0.0148(7) 0.0241(8) 0.0251(9) 0.0139(7) 0.0012(6) 0.0010(6)
O10 0.0206(6) 0.0085(4) 0.0124(5) 0.0018(4) -0.0012(4) 0.0001(4)
N10 0.0206(7) 0.0085(5) 0.0141(6) 0.0016(4) -0.0002(5) 0.0017(5)
C10 0.0111(6) 0.0124(6) 0.0101(7) 0.0026(5) -0.0010(5) 0.0001(5)
C13 0.0178(8) 0.0310(9) 0.0148(8) 0.0044(6) 0.0048(6) 0.0051(7)
C11 0.0243(9) 0.0199(8) 0.0177(8) -0.0023(6) 0.0030(6) 0.0074(6)
C12 0.0403(12) 0.0115(7) 0.0291(10) 0.0075(6) -0.0033(8) -0.0042(7)
Fe1 0.00699(8) 0.00639(8) 0.00684(9) -0.00044(6) 0.00011(6) 0.00002(6)
C5 0.0121(6) 0.0090(5) 0.0104(6) -0.0004(4) -0.0001(5) 0.0010(5)
C1 0.0097(6) 0.0120(6) 0.0100(7) -0.0009(5) -0.0001(5) -0.0010(5)
C2 0.0116(6) 0.0101(6) 0.0095(6) -0.0006(4) 0.0020(5) -0.0002(4)
C4 0.0099(6) 0.0120(6) 0.0083(6) -0.0005(4) 0.0012(5) -0.0001(5)
C3 0.0117(6) 0.0082(5) 0.0100(6) -0.0003(4) -0.0009(5) 0.0011(4)
C6 0.0104(6) 0.0112(6) 0.0110(7) -0.0001(4) 0.0012(5) 0.0007(4)
N5 0.0139(6) 0.0153(6) 0.0126(6) -0.0005(4) 0.0021(4) 0.0004(5)
N1 0.0135(6) 0.0106(5) 0.0158(6) -0.0016(4) -0.0006(5) -0.0007(4)
N2 0.0143(6) 0.0172(6) 0.0122(6) -0.0022(5) -0.0003(5) -0.0003(5)
N4 0.0131(6) 0.0113(5) 0.0141(6) 0.0012(4) 0.0005(5) 0.0008(4)
N3 0.0138(6) 0.0129(5) 0.0131(6) 0.0001(4) 0.0007(5) 0.0006(4)
N6 0.0146(6) 0.0143(6) 0.0137(6) -0.0006(4) -0.0025(5) 0.0010(5)
O97 0.0123(5) 0.0170(5) 0.0139(6) 0.0019(4) 0.0017(4) -0.0011(4)
O98 0.0165(5) 0.0106(5) 0.0145(5) 0.0010(4) 0.0035(4) 0.0015(4)
O99 0.0135(5) 0.0116(5) 0.0125(5) -0.0002(4) 0.0005(4) 0.0011(4)

_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
Nd1 O40 2.3579(12) . ?
Nd1 O30 2.3696(11) . ?
Nd1 O20 2.3698(11) . ?
Nd1 O10 2.3711(11) . ?
Nd1 O3 2.4752(12) . ?
Nd1 O4 2.4835(11) . ?
Nd1 O2 2.4989(11) . ?
Nd1 O1 2.5194(12) . ?
O1 H1A 0.960(7) . ?
O1 H1B 0.962(7) . ?
O2 H2A 0.955(7) . ?
O2 H2B 0.955(7) . ?
O3 H3A 0.971(7) . ?
O3 H3B 0.959(7) . ?
O4 H4A 0.960(7) . ?
O4 H4B 0.958(7) . ?
O30 C30 1.269(2) . ?
O30 C30A 1.297(7) . ?
N30 C30 1.323(3) . ?
N30 C32 1.461(2) . ?
N30 C31 1.466(2) . ?
C30 C33 1.515(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N30A C30A 1.312(11) . ?
O40 C40 1.296(3) . ?
O40 C40A 1.300(4) . ?
N40 C40 1.323(3) . ?
N40 C42 1.465(3) . ?
N40 C41 1.513(3) . ?
C40 C43 1.499(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N40A C40A 1.324(6) . ?
O20 C20 1.273(3) . ?
O20 C20A 1.294(4) . ?
N20 C20 1.318(4) . ?
N20 C21 1.469(3) . ?
N20 C22 1.506(3) . ?
C20 C23 1.543(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N20A C20A 1.315(5) . ?
O10 C10 1.2566(18) . ?
N10 C10 1.320(2) . ?
N10 C12 1.455(2) . ?
N10 C11 1.456(2) . ?
C10 C13 1.499(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Fe1 C4 1.9360(14) . ?
Fe1 C6 1.9376(15) . ?
Fe1 C2 1.9414(15) . ?
Fe1 C3 1.9415(16) . ?
Fe1 C1 1.9442(15) . ?
Fe1 C5 1.9443(16) . ?
C5 N5 1.155(2) . ?
C1 N1 1.1543(19) . ?
C2 N2 1.157(2) . ?
C4 N4 1.1557(19) . ?
C3 N3 1.156(2) . ?
C6 N6 1.155(2) . ?
O97 H97A 0.954(7) . ?
O97 H97B 0.962(7) . ?
O98 H98A 0.955(7) . ?
O98 H98B 0.953(7) . ?
O99 H99A 0.953(7) . ?
O99 H99B 0.960(7) . ?

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
O40 Nd1 O30 87.62(5) . . ?
O40 Nd1 O20 99.68(4) . . ?
O30 Nd1 O20 147.05(4) . . ?
O40 Nd1 O10 144.22(4) . . ?
O30 Nd1 O10 90.27(4) . . ?
O20 Nd1 O10 101.29(4) . . ?
O40 Nd1 O3 140.98(4) . . ?
O30 Nd1 O3 81.33(4) . . ?
O20 Nd1 O3 72.80(4) . . ?
O10 Nd1 O3 73.51(4) . . ?
O40 Nd1 O4 79.90(4) . . ?
O30 Nd1 O4 143.81(4) . . ?
O20 Nd1 O4 69.01(4) . . ?
O10 Nd1 O4 80.99(4) . . ?
O3 Nd1 O4 128.18(4) . . ?
O40 Nd1 O2 70.59(4) . . ?
O30 Nd1 O2 79.45(4) . . ?
O20 Nd1 O2 73.00(4) . . ?
O10 Nd1 O2 143.76(4) . . ?
O3 Nd1 O2 70.63(4) . . ?
O4 Nd1 O2 126.31(4) . . ?
O40 Nd1 O1 73.33(4) . . ?
O30 Nd1 O1 74.50(4) . . ?
O20 Nd1 O1 138.41(4) . . ?
O10 Nd1 O1 71.71(4) . . ?
O3 Nd1 O1 137.07(4) . . ?
O4 Nd1 O1 69.40(4) . . ?
O2 Nd1 O1 135.89(4) . . ?
Nd1 O1 H1A 121.1(13) . . ?
Nd1 O1 H1B 119.0(12) . . ?
H1A O1 H1B 107.0(17) . . ?
Nd1 O2 H2A 131.7(13) . . ?
Nd1 O2 H2B 121.8(13) . . ?
H2A O2 H2B 106.3(18) . . ?
Nd1 O3 H3A 111.5(14) . . ?
Nd1 O3 H3B 127.9(14) . . ?
H3A O3 H3B 121(2) . . ?
Nd1 O4 H4A 122.7(12) . . ?
Nd1 O4 H4B 125.2(13) . . ?
H4A O4 H4B 110.9(17) . . ?
C30 O30 C30A 41.1(4) . . ?
C30 O30 Nd1 155.10(12) . . ?
C30A O30 Nd1 144.6(3) . . ?
C30 N30 C32 123.05(17) . . ?
C30 N30 C31 119.02(16) . . ?
C32 N30 C31 117.93(15) . . ?
O30 C30 N30 119.45(18) . . ?
O30 C30 C33 123.46(17) . . ?
N30 C30 C33 117.09(17) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O30 C30A N30A 114.1(7) . . ?
C40 O40 C40A 43.6(2) . . ?
C40 O40 Nd1 155.12(14) . . ?
C40A O40 Nd1 155.1(2) . . ?
C40 N40 C42 121.2(2) . . ?
C40 N40 C41 116.93(19) . . ?
C42 N40 C41 121.62(18) . . ?
O40 C40 N40 115.9(2) . . ?
O40 C40 C43 127.3(2) . . ?
N40 C40 C43 116.7(2) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N40 C41 H41A 109.5 . . ?
N40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N40 C42 H42A 109.5 . . ?
N40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O40 C40A N40A 112.8(4) . . ?
C20 O20 C20A 37.49(19) . . ?
C20 O20 Nd1 177.23(14) . . ?
C20A O20 Nd1 144.41(18) . . ?
C20 N20 C21 116.9(2) . . ?
C20 N20 C22 117.2(2) . . ?
C21 N20 C22 125.5(2) . . ?
O20 C20 N20 118.5(2) . . ?
O20 C20 C23 125.9(2) . . ?
N20 C20 C23 115.7(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 H22A 109.5 . . ?
N20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O20 C20A N20A 116.9(3) . . ?
C10 O10 Nd1 149.67(10) . . ?
C10 N10 C12 124.42(15) . . ?
C10 N10 C11 119.85(13) . . ?
C12 N10 C11 115.57(14) . . ?
O10 C10 N10 120.61(14) . . ?
O10 C10 C13 119.53(14) . . ?
N10 C10 C13 119.86(14) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 Fe1 C6 88.14(6) . . ?
C4 Fe1 C2 88.80(6) . . ?
C6 Fe1 C2 176.92(6) . . ?
C4 Fe1 C3 91.84(6) . . ?
C6 Fe1 C3 86.28(6) . . ?
C2 Fe1 C3 94.21(6) . . ?
C4 Fe1 C1 178.62(7) . . ?
C6 Fe1 C1 93.23(6) . . ?
C2 Fe1 C1 89.82(6) . . ?
C3 Fe1 C1 88.36(6) . . ?
C4 Fe1 C5 90.79(6) . . ?
C6 Fe1 C5 91.26(6) . . ?
C2 Fe1 C5 88.39(6) . . ?
C3 Fe1 C5 176.34(6) . . ?
C1 Fe1 C5 89.07(6) . . ?
N5 C5 Fe1 178.64(13) . . ?
N1 C1 Fe1 178.00(14) . . ?
N2 C2 Fe1 178.13(14) . . ?
N4 C4 Fe1 178.90(14) . . ?
N3 C3 Fe1 177.09(13) . . ?
N6 C6 Fe1 176.91(13) . . ?
H97A O97 H97B 95.5(17) . . ?
H98A O98 H98B 103.3(17) . . ?
H99A O99 H99B 102.6(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O97 0.960(7) 1.790(10) 2.7056(16) 158(2) .
O1 H1B O98 0.962(7) 2.028(13) 2.8629(16) 144.0(17) 1_655
O2 H2A N4 0.955(7) 1.848(8) 2.7957(17) 171.3(19) 3
O2 H2B N3 0.955(7) 2.026(11) 2.9231(18) 155.7(18) 4_566
O3 H3A N3 0.971(7) 1.947(8) 2.9091(19) 170.4(19) 4_566
O3 H3B N6 0.959(7) 1.816(9) 2.7505(18) 164(2) .
O4 H4A N1 0.960(7) 1.855(7) 2.8118(17) 174.2(19) 3_565
O4 H4B O99 0.958(7) 1.883(7) 2.8396(16) 176.5(19) .
O97 H97A N5 0.954(7) 1.996(7) 2.9454(18) 173.3(18) 1_655
O97 H97B N2 0.962(7) 1.989(8) 2.9409(18) 170.2(19) 4_666
O98 H98A O99 0.955(7) 1.894(9) 2.8175(16) 161.8(18) 3_565
O98 H98B N5 0.953(7) 1.963(9) 2.8787(17) 160.5(18) .
O99 H99A O98 0.953(7) 1.827(8) 2.7701(16) 169.9(18) 1_655
O99 H99B N2 0.960(7) 1.964(7) 2.9219(18) 175.4(18) 4_666

_diffrn_measured_fraction_theta_max 0.852
_diffrn_reflns_theta_full        17.50
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.118