#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302424
loop_
_publ_author_name
'Duane C. Wilson'
'Shengming Liu'
'Xuenian Chen'
'Edward A. Meyers'
'Xiaoguang Bao'
'Andrey V. Prosvirin'
'Kim R. Dunbar'
'Christopher M. Hadad'
'Sheldon G. Shore'
_publ_section_title
;
Water-Free Rare Earth-Prussian Blue Type Analogues: Synthesis, Structure,
Computational Analysis, and Magnetic Data of {LnIII(DMF)6FeIII(CN)6}∞ (Ln
= Rare Earths Excluding Pm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5725
_journal_page_last               5735
_journal_paper_doi               10.1021/ic8022369
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H42 Fe N12 O6 Pr'
_chemical_formula_sum            'C24 H42 Fe N12 O6 Pr'
_chemical_formula_weight         791.46
_chemical_melting_point          ?
_chemical_name_common
; 
 Pr(DMF)6Fe(CN)6
;
_chemical_name_systematic
; 
 hexakis(N,N-dimethylformamide)praseodymium(III) hexacyanoferrate(III) 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.292(4)
_cell_length_b                   9.883(2)
_cell_length_c                   19.486(4)
_cell_measurement_reflns_used    8239
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.26
_cell_volume                     3413.3(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    SHELXTL-97
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      396(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15106
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                5453
_reflns_number_total             7796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022369_si_002_11.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3413.2(14)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4302424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Pr1 Pr 0.7500 0.20632(3) 0.2500 0.01948(11) Uani 1 2 d S . .
Pr2 Pr 0.2500 0.35549(4) 0.2500 0.02300(12) Uani 1 2 d S . .
Fe1 Fe 1.0000 0.0000 0.5000 0.0146(2) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.5000 0.5000 0.0362(3) Uani 1 2 d S . .
C1 C 0.9192(2) 0.0758(4) 0.4127(2) 0.0190(10) Uani 1 1 d . . .
N1 N 0.8708(2) 0.1181(4) 0.3611(2) 0.0275(10) Uani 1 1 d . . .
C2 C 1.0657(3) 0.1526(5) 0.5033(2) 0.0197(10) Uani 1 1 d . . .
N2 N 1.1042(2) 0.2430(4) 0.5058(2) 0.0312(10) Uani 1 1 d . . .
C3 C 0.9619(3) 0.1013(5) 0.5644(3) 0.0208(10) Uani 1 1 d . . .
N3 N 0.9400(2) 0.1609(4) 0.6023(2) 0.0337(10) Uani 1 1 d . . .
C4 C 0.4029(3) 0.4603(6) 0.4232(3) 0.0368(14) Uani 1 1 d . . .
N4 N 0.3456(3) 0.4349(5) 0.3758(2) 0.0382(11) Uani 1 1 d . . .
C5 C 0.4576(3) 0.4724(6) 0.5749(3) 0.0470(16) Uani 1 1 d . . .
N5 N 0.4318(3) 0.4573(6) 0.6184(3) 0.0680(18) Uani 1 1 d . . .
C6 C 0.5264(4) 0.3085(7) 0.5056(3) 0.0472(17) Uani 1 1 d . . .
N6 N 0.5415(4) 0.1962(6) 0.5070(4) 0.0672(18) Uani 1 1 d . . .
O1 O 0.84031(17) 0.3942(3) 0.29409(17) 0.0209(7) Uani 1 1 d . . .
C11 C 0.8955(3) 0.4289(4) 0.2799(3) 0.0213(10) Uani 1 1 d . . .
H11 H 0.8919 0.4184 0.2311 0.026 Uiso 1 1 calc R . .
N11 N 0.9582(2) 0.4791(4) 0.3292(2) 0.0228(9) Uani 1 1 d . . .
C12 C 0.9692(3) 0.4976(6) 0.4069(3) 0.0372(13) Uani 1 1 d . . .
H12A H 0.9249 0.4682 0.4137 0.056 Uiso 1 1 calc R . .
H12B H 0.9782 0.5915 0.4199 0.056 Uiso 1 1 calc R . .
H12C H 1.0119 0.4452 0.4384 0.056 Uiso 1 1 calc R . .
C13 C 1.0205(3) 0.5181(5) 0.3084(3) 0.0343(13) Uani 1 1 d . . .
H13A H 1.0064 0.5029 0.2560 0.051 Uiso 1 1 calc R . .
H13B H 1.0642 0.4648 0.3363 0.051 Uiso 1 1 calc R . .
H13C H 1.0319 0.6122 0.3195 0.051 Uiso 1 1 calc R . .
O2 O 0.70782(19) 0.0148(3) 0.3006(2) 0.0403(10) Uani 1 1 d . . .
C21 C 0.7332(3) -0.0957(5) 0.3303(3) 0.0297(12) Uani 1 1 d . . .
H21 H 0.7802 -0.0970 0.3698 0.036 Uiso 1 1 calc R . .
N21 N 0.6966(2) -0.2120(4) 0.3084(2) 0.0234(9) Uani 1 1 d . . .
C22 C 0.6245(3) -0.2165(5) 0.2465(3) 0.0384(14) Uani 1 1 d . . .
H22A H 0.6092 -0.1264 0.2287 0.058 Uiso 1 1 calc R . .
H22B H 0.5879 -0.2560 0.2625 0.058 Uiso 1 1 calc R . .
H22C H 0.6284 -0.2703 0.2071 0.058 Uiso 1 1 calc R . .
C23 C 0.7284(3) -0.3388(5) 0.3456(3) 0.0309(12) Uani 1 1 d . . .
H23A H 0.7746 -0.3209 0.3877 0.046 Uiso 1 1 calc R . .
H23B H 0.7383 -0.3975 0.3113 0.046 Uiso 1 1 calc R . .
H23C H 0.6932 -0.3816 0.3624 0.046 Uiso 1 1 calc R . .
O3 O 0.7256(2) 0.2877(4) 0.35645(18) 0.0378(9) Uani 1 1 d . . .
C31A C 0.7078(11) 0.305(2) 0.4141(10) 0.033(5) Uani 0.281(7) 1 d P A 1
H31A H 0.6603 0.2835 0.4126 0.039 Uiso 0.281(7) 1 calc PR A 1
C31B C 0.7712(4) 0.3455(7) 0.4133(4) 0.0229(16) Uani 0.719(7) 1 d P A 2
H31B H 0.8140 0.3839 0.4104 0.027 Uiso 0.719(7) 1 calc PR A 2
N31 N 0.7632(2) 0.3560(4) 0.4762(2) 0.0307(10) Uani 1 1 d . . .
C32A C 0.7591(15) 0.352(3) 0.5475(14) 0.066(8) Uiso 0.281(7) 1 d P A 1
H32A H 0.7257 0.4216 0.5503 0.098 Uiso 0.281(7) 1 calc PR A 1
H32B H 0.8085 0.3659 0.5857 0.098 Uiso 0.281(7) 1 calc PR A 1
H32C H 0.7403 0.2652 0.5545 0.098 Uiso 0.281(7) 1 calc PR A 1
C33A C 0.8328(11) 0.402(2) 0.4762(11) 0.039(5) Uani 0.281(7) 1 d P A 1
H33A H 0.8716 0.3376 0.5013 0.058 Uiso 0.281(7) 1 calc PR A 1
H33B H 0.8455 0.4877 0.5017 0.058 Uiso 0.281(7) 1 calc PR A 1
H33C H 0.8283 0.4132 0.4257 0.058 Uiso 0.281(7) 1 calc PR A 1
C32B C 0.6963(7) 0.3010(13) 0.4840(7) 0.104(5) Uiso 0.719(7) 1 d P A 2
H32D H 0.6534 0.3100 0.4375 0.156 Uiso 0.719(7) 1 calc PR A 2
H32E H 0.6871 0.3498 0.5222 0.156 Uiso 0.719(7) 1 calc PR A 2
H32F H 0.7043 0.2071 0.4975 0.156 Uiso 0.719(7) 1 calc PR A 2
C33B C 0.8139(4) 0.4321(8) 0.5395(4) 0.0344(19) Uani 0.719(7) 1 d P A 2
H33D H 0.8499 0.3717 0.5740 0.052 Uiso 0.719(7) 1 calc PR A 2
H33E H 0.7856 0.4764 0.5639 0.052 Uiso 0.719(7) 1 calc PR A 2
H33F H 0.8399 0.4986 0.5226 0.052 Uiso 0.719(7) 1 calc PR A 2
O4 O 0.29202(19) 0.1583(3) 0.33498(18) 0.0309(8) Uani 1 1 d . . .
C41 C 0.3330(3) 0.1223(5) 0.3993(3) 0.0290(11) Uani 1 1 d . A .
H41 H 0.3778 0.0787 0.4056 0.035 Uiso 1 1 calc R . .
N41 N 0.3190(3) 0.1399(5) 0.4589(2) 0.0395(12) Uani 1 1 d . . .
C42A C 0.2635(7) 0.2454(14) 0.4612(7) 0.003(3) Uiso 0.281(7) 1 d P A 1
H42A H 0.2898 0.3279 0.4816 0.004 Uiso 0.281(7) 1 calc PR A 1
H42B H 0.2383 0.2138 0.4919 0.004 Uiso 0.281(7) 1 calc PR A 1
H42C H 0.2269 0.2617 0.4114 0.004 Uiso 0.281(7) 1 calc PR A 1
C42B C 0.2451(7) 0.1831(13) 0.4531(7) 0.077(4) Uiso 0.719(7) 1 d P A 2
H42D H 0.2396 0.2785 0.4432 0.115 Uiso 0.719(7) 1 calc PR A 2
H42E H 0.2399 0.1644 0.4992 0.115 Uiso 0.719(7) 1 calc PR A 2
H42F H 0.2070 0.1351 0.4131 0.115 Uiso 0.719(7) 1 calc PR A 2
C43 C 0.3722(3) 0.0994(6) 0.5325(3) 0.0481(16) Uani 1 1 d . A .
H43A H 0.4161 0.0606 0.5286 0.072 Uiso 1 1 calc R . .
H43B H 0.3490 0.0337 0.5530 0.072 Uiso 1 1 calc R . .
H43C H 0.3866 0.1771 0.5646 0.072 Uiso 1 1 calc R . .
O5 O 0.13452(19) 0.2869(4) 0.26174(19) 0.0389(10) Uani 1 1 d . . .
C51 C 0.0728(3) 0.2450(5) 0.2165(3) 0.0306(12) Uani 1 1 d . . .
H51 H 0.0612 0.2581 0.1659 0.037 Uiso 1 1 calc R . .
N51 N 0.0227(2) 0.1832(4) 0.2357(2) 0.0287(10) Uani 1 1 d . . .
C52 C 0.0370(3) 0.1572(6) 0.3140(3) 0.0425(15) Uani 1 1 d . . .
H52A H 0.0429 0.0617 0.3235 0.064 Uiso 1 1 calc R . .
H52B H -0.0047 0.1897 0.3245 0.064 Uiso 1 1 calc R . .
H52C H 0.0823 0.2031 0.3455 0.064 Uiso 1 1 calc R . .
C53 C -0.0465(3) 0.1338(6) 0.1796(3) 0.0507(16) Uani 1 1 d . . .
H53A H -0.0477 0.1538 0.1310 0.076 Uiso 1 1 calc R . .
H53B H -0.0885 0.1768 0.1854 0.076 Uiso 1 1 calc R . .
H53C H -0.0497 0.0377 0.1850 0.076 Uiso 1 1 calc R . .
O6 O 0.1955(3) 0.5610(5) 0.2826(2) 0.0595(13) Uani 1 1 d . . .
C61 C 0.1505(5) 0.6379(7) 0.2498(5) 0.077(3) Uani 1 1 d . A .
H61 H 0.1103 0.6018 0.2095 0.092 Uiso 1 1 calc R . .
N61 N 0.1457(3) 0.7679(4) 0.2591(3) 0.0481(14) Uani 1 1 d . . .
C62A C 0.1858(11) 0.889(2) 0.2890(11) 0.029(5) Uiso 0.281(7) 1 d P A 1
H62A H 0.2373 0.8679 0.3199 0.043 Uiso 0.281(7) 1 calc PR A 1
H62B H 0.1629 0.9344 0.3183 0.043 Uiso 0.281(7) 1 calc PR A 1
H62C H 0.1843 0.9471 0.2489 0.043 Uiso 0.281(7) 1 calc PR A 1
C62B C 0.2003(6) 0.8429(12) 0.3174(7) 0.071(3) Uiso 0.719(7) 1 d P A 2
H62D H 0.1804 0.8669 0.3537 0.106 Uiso 0.719(7) 1 calc PR A 2
H62E H 0.2126 0.9236 0.2972 0.106 Uiso 0.719(7) 1 calc PR A 2
H62F H 0.2449 0.7891 0.3407 0.106 Uiso 0.719(7) 1 calc PR A 2
C63 C 0.0723(5) 0.8306(10) 0.2114(5) 0.108(3) Uani 1 1 d . A .
H63A H 0.0412 0.7646 0.1766 0.163 Uiso 1 1 calc R . .
H63B H 0.0810 0.9055 0.1845 0.163 Uiso 1 1 calc R . .
H63C H 0.0472 0.8620 0.2423 0.163 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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 Pr1 O2 77.00(19) 2_655 . ?
O2 Pr1 O3 72.68(13) 2_655 2_655 ?
O2 Pr1 O3 144.49(13) . 2_655 ?
O2 Pr1 O3 144.49(13) 2_655 . ?
O2 Pr1 O3 72.68(13) . . ?
O3 Pr1 O3 141.48(17) 2_655 . ?
O2 Pr1 O1 115.32(11) 2_655 . ?
O2 Pr1 O1 139.03(11) . . ?
O3 Pr1 O1 72.52(11) 2_655 . ?
O3 Pr1 O1 78.57(11) . . ?
O2 Pr1 O1 139.03(11) 2_655 2_655 ?
O2 Pr1 O1 115.31(11) . 2_655 ?
O3 Pr1 O1 78.57(11) 2_655 2_655 ?
O3 Pr1 O1 72.52(11) . 2_655 ?
O1 Pr1 O1 81.85(14) . 2_655 ?
O2 Pr1 N1 74.71(12) 2_655 2_655 ?
O2 Pr1 N1 75.18(13) . 2_655 ?
O3 Pr1 N1 79.32(13) 2_655 2_655 ?
O3 Pr1 N1 113.84(12) . 2_655 ?
O1 Pr1 N1 144.58(11) . 2_655 ?
O1 Pr1 N1 71.74(11) 2_655 2_655 ?
O2 Pr1 N1 75.18(13) 2_655 . ?
O2 Pr1 N1 74.71(12) . . ?
O3 Pr1 N1 113.84(12) 2_655 . ?
O3 Pr1 N1 79.32(13) . . ?
O1 Pr1 N1 71.74(11) . . ?
O1 Pr1 N1 144.58(11) 2_655 . ?
N1 Pr1 N1 141.23(17) 2_655 . ?
O5 Pr2 O5 147.53(19) 2 . ?
O5 Pr2 O4 77.72(12) 2 2 ?
O5 Pr2 O4 76.86(12) . 2 ?
O5 Pr2 O4 76.86(12) 2 . ?
O5 Pr2 O4 77.72(12) . . ?
O4 Pr2 O4 76.24(16) 2 . ?
O5 Pr2 O6 72.95(15) 2 2 ?
O5 Pr2 O6 138.66(15) . 2 ?
O4 Pr2 O6 122.18(13) 2 2 ?
O4 Pr2 O6 139.01(14) . 2 ?
O5 Pr2 O6 138.66(15) 2 . ?
O5 Pr2 O6 72.95(15) . . ?
O4 Pr2 O6 139.01(14) 2 . ?
O4 Pr2 O6 122.18(13) . . ?
O6 Pr2 O6 70.2(2) 2 . ?
O5 Pr2 N4 80.42(13) 2 . ?
O5 Pr2 N4 109.82(13) . . ?
O4 Pr2 N4 144.01(13) 2 . ?
O4 Pr2 N4 71.14(13) . . ?
O6 Pr2 N4 76.99(14) 2 . ?
O6 Pr2 N4 73.73(15) . . ?
O5 Pr2 N4 109.82(13) 2 2 ?
O5 Pr2 N4 80.42(13) . 2 ?
O4 Pr2 N4 71.14(13) 2 2 ?
O4 Pr2 N4 144.01(13) . 2 ?
O6 Pr2 N4 73.73(15) 2 2 ?
O6 Pr2 N4 76.99(14) . 2 ?
N4 Pr2 N4 144.0(2) . 2 ?
C1 Fe1 C1 180.0(2) 3_756 . ?
C1 Fe1 C2 89.05(18) 3_756 . ?
C1 Fe1 C2 90.95(18) . . ?
C1 Fe1 C2 90.95(18) 3_756 3_756 ?
C1 Fe1 C2 89.05(18) . 3_756 ?
C2 Fe1 C2 180.0(3) . 3_756 ?
C1 Fe1 C3 89.43(19) 3_756 3_756 ?
C1 Fe1 C3 90.57(19) . 3_756 ?
C2 Fe1 C3 90.74(18) . 3_756 ?
C2 Fe1 C3 89.26(18) 3_756 3_756 ?
C1 Fe1 C3 90.57(19) 3_756 . ?
C1 Fe1 C3 89.43(19) . . ?
C2 Fe1 C3 89.26(18) . . ?
C2 Fe1 C3 90.74(18) 3_756 . ?
C3 Fe1 C3 180.00(18) 3_756 . ?
C4 Fe2 C4 180.000(1) . 3_666 ?
C4 Fe2 C6 89.9(3) . . ?
C4 Fe2 C6 90.1(3) 3_666 . ?
C4 Fe2 C6 90.1(3) . 3_666 ?
C4 Fe2 C6 89.9(3) 3_666 3_666 ?
C6 Fe2 C6 180.0(4) . 3_666 ?
C4 Fe2 C5 90.8(2) . 3_666 ?
C4 Fe2 C5 89.2(2) 3_666 3_666 ?
C6 Fe2 C5 90.0(2) . 3_666 ?
C6 Fe2 C5 90.0(3) 3_666 3_666 ?
C4 Fe2 C5 89.2(2) . . ?
C4 Fe2 C5 90.8(2) 3_666 . ?
C6 Fe2 C5 90.0(3) . . ?
C6 Fe2 C5 90.0(3) 3_666 . ?
C5 Fe2 C5 180.000(1) 3_666 . ?
N1 C1 Fe1 178.7(4) . . ?
C1 N1 Pr1 173.7(4) . . ?
N2 C2 Fe1 179.3(4) . . ?
N3 C3 Fe1 179.6(5) . . ?
N4 C4 Fe2 178.0(5) . . ?
C4 N4 Pr2 160.1(4) . . ?
N5 C5 Fe2 179.1(7) . . ?
N6 C6 Fe2 178.2(6) . . ?
C11 O1 Pr1 132.7(3) . . ?
O1 C11 N11 124.2(4) . . ?
O1 C11 H11 117.9 . . ?
N11 C11 H11 117.9 . . ?
C11 N11 C12 121.6(4) . . ?
C11 N11 C13 121.2(4) . . ?
C12 N11 C13 117.1(4) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 O2 Pr1 138.0(3) . . ?
O2 C21 N21 123.3(5) . . ?
O2 C21 H21 118.3 . . ?
N21 C21 H21 118.3 . . ?
C21 N21 C22 120.8(4) . . ?
C21 N21 C23 121.3(4) . . ?
C22 N21 C23 117.9(4) . . ?
N21 C22 H22A 109.5 . . ?
N21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31B O3 Pr1 126.9(4) . . ?
C31A O3 Pr1 167.8(9) . . ?
O3 C31A N31 115.7(14) . . ?
O3 C31A H31A 122.1 . . ?
N31 C31A H31A 122.1 . . ?
O3 C31B N31 124.7(6) . . ?
O3 C31B H31B 117.7 . . ?
N31 C31B H31B 117.7 . . ?
C31A N31 C33A 122.2(11) . . ?
C31A N31 C32A 122.2(13) . . ?
C33A N31 C32A 115.2(14) . . ?
C31B N31 C33B 123.6(5) . . ?
C31B N31 C32B 120.5(7) . . ?
C33B N31 C32B 115.6(7) . . ?
N31 C32A H32A 109.5 . . ?
N31 C32A H32B 109.5 . . ?
N31 C32A H32C 109.5 . . ?
N31 C33A H33A 109.5 . . ?
N31 C33A H33B 109.5 . . ?
N31 C33A H33C 109.5 . . ?
N31 C32B H32D 109.5 . . ?
N31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
N31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N31 C33B H33D 109.5 . . ?
N31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C41 O4 Pr2 144.1(3) . . ?
O4 C41 N41 126.1(5) . . ?
O4 C41 H41 117.0 . . ?
N41 C41 H41 117.0 . . ?
C41 N41 C42B 120.8(6) . . ?
C41 N41 C43 122.0(5) . . ?
C42B N41 C43 116.6(6) . . ?
C41 N41 C42A 121.1(6) . . ?
C43 N41 C42A 113.3(6) . . ?
N41 C42A H42A 109.5 . . ?
N41 C42A H42B 109.5 . . ?
N41 C42A H42C 109.5 . . ?
N41 C42B H42D 109.5 . . ?
N41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
N41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 O5 Pr2 133.4(3) . . ?
O5 C51 N51 124.1(5) . . ?
O5 C51 H51 118.0 . . ?
N51 C51 H51 118.0 . . ?
C51 N51 C53 120.6(4) . . ?
C51 N51 C52 121.3(5) . . ?
C53 N51 C52 118.1(4) . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C61 O6 Pr2 135.1(5) . . ?
O6 C61 N61 131.2(10) . . ?
O6 C61 H61 114.4 . . ?
N61 C61 H61 114.4 . . ?
C61 N61 C62B 123.8(8) . . ?
C61 N61 C62A 146.1(10) . . ?
C61 N61 C63 115.1(7) . . ?
C62B N61 C63 120.4(7) . . ?
C62A N61 C63 97.7(10) . . ?
N61 C62A H62A 109.5 . . ?
N61 C62A H62B 109.5 . . ?
N61 C62A H62C 109.5 . . ?
N61 C62B H62D 109.5 . . ?
N61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
N61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N61 C63 H63A 109.5 . . ?
N61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
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 O2 2.418(3) 2_655 ?
Pr1 O2 2.418(3) . ?
Pr1 O3 2.438(3) 2_655 ?
Pr1 O3 2.438(3) . ?
Pr1 O1 2.458(3) . ?
Pr1 O1 2.458(3) 2_655 ?
Pr1 N1 2.626(4) 2_655 ?
Pr1 N1 2.626(4) . ?
Pr2 O5 2.424(3) 2 ?
Pr2 O5 2.424(3) . ?
Pr2 O4 2.477(3) 2 ?
Pr2 O4 2.477(3) . ?
Pr2 O6 2.482(4) 2 ?
Pr2 O6 2.482(4) . ?
Pr2 N4 2.540(5) . ?
Pr2 N4 2.540(5) 2 ?
Fe1 C1 1.946(4) 3_756 ?
Fe1 C1 1.946(4) . ?
Fe1 C2 1.955(5) . ?
Fe1 C2 1.955(5) 3_756 ?
Fe1 C3 1.961(5) 3_756 ?
Fe1 C3 1.961(5) . ?
Fe2 C4 1.920(6) . ?
Fe2 C4 1.920(6) 3_666 ?
Fe2 C6 1.952(7) . ?
Fe2 C6 1.952(7) 3_666 ?
Fe2 C5 1.953(5) 3_666 ?
Fe2 C5 1.953(5) . ?
C1 N1 1.148(5) . ?
C2 N2 1.150(6) . ?
C3 N3 1.149(6) . ?
C4 N4 1.155(7) . ?
C5 N5 1.150(7) . ?
C6 N6 1.145(8) . ?
O1 C11 1.250(5) . ?
C11 N11 1.309(6) . ?
C11 H11 0.9300 . ?
N11 C12 1.456(6) . ?
N11 C13 1.463(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O2 C21 1.243(6) . ?
C21 N21 1.328(6) . ?
C21 H21 0.9300 . ?
N21 C22 1.437(6) . ?
N21 C23 1.457(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O3 C31B 1.249(7) . ?
O3 C31A 1.309(17) . ?
C31A N31 1.356(18) . ?
C31A H31A 0.9300 . ?
C31B N31 1.299(7) . ?
C31B H31B 0.9300 . ?
N31 C33A 1.418(19) . ?
N31 C32A 1.42(2) . ?
N31 C33B 1.446(7) . ?
N31 C32B 1.463(13) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
O4 C41 1.241(6) . ?
C41 N41 1.303(6) . ?
C41 H41 0.9300 . ?
N41 C42B 1.449(12) . ?
N41 C43 1.451(7) . ?
N41 C42A 1.509(14) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O5 C51 1.240(6) . ?
C51 N51 1.316(6) . ?
C51 H51 0.9300 . ?
N51 C53 1.436(7) . ?
N51 C52 1.462(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O6 C61 1.141(9) . ?
C61 N61 1.306(8) . ?
C61 H61 0.9300 . ?
N61 C62B 1.415(12) . ?
N61 C62A 1.42(2) . ?
N61 C63 1.489(10) . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
