#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230445.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_7230445
loop_
_publ_author_name
'Du, Xue-Dong'
'Zheng, Weiwei'
'Yi, Xiao-Hong'
'Zhao, Jiong-Peng'
'Wang, Peng'
'Wang, Chong-Chen'
_publ_section_title
;
 General strategy for lanthanide coordination polymers constructed from
 1,1′-ferrocenedicarboxylic acid under hydrothermal conditions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2608
_journal_paper_doi               10.1039/C8CE00233A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H25 Fe2 N2 O8 Pr'
_chemical_formula_sum            'C36 H25 Fe2 N2 O8 Pr'
_chemical_formula_weight         866.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.5560(10)
_cell_angle_beta                 109.291(2)
_cell_angle_gamma                117.462(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6323(8)
_cell_length_b                   12.0808(11)
_cell_length_c                   13.7012(12)
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.676
_cell_volume                     1549.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10124
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.4309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5913
_reflns_number_total             7368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           151016f
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230445
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.431
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Pr1 Pr 0.80114(2) 0.35919(2) 0.38395(2) 0.02317(7) Uani 1 1 d .
Fe1 Fe 0.84911(6) 0.75982(5) 0.25105(4) 0.02709(13) Uani 1 1 d .
Fe2 Fe 0.77360(6) 0.65544(5) 0.75041(5) 0.03013(14) Uani 1 1 d .
O1 O 0.9486(3) 0.5922(2) 0.4464(2) 0.0306(6) Uani 1 1 d .
O2 O 1.1315(3) 0.7914(3) 0.5276(2) 0.0364(7) Uani 1 1 d .
O3 O 0.7762(3) 0.4253(3) 0.2115(2) 0.0355(7) Uani 1 1 d .
O4 O 0.5798(3) 0.4051(3) 0.0894(2) 0.0467(8) Uani 1 1 d .
H4 H 0.5433 0.3332 0.0995 0.070 Uiso 1 1 calc R
O5 O 0.7909(3) 0.4176(3) 0.5530(2) 0.0369(7) Uani 1 1 d .
O6 O 0.9996(3) 0.5966(3) 0.6625(2) 0.0318(6) Uani 1 1 d .
O7 O 0.5709(3) 0.7667(3) 0.8489(3) 0.0446(8) Uani 1 1 d .
O8 O 0.4214(3) 0.6307(3) 0.6826(2) 0.0387(7) Uani 1 1 d .
N1 N 0.6823(3) 0.1394(3) 0.2323(3) 0.0324(8) Uani 1 1 d .
N2 N 0.5672(3) 0.1435(3) 0.3761(3) 0.0310(7) Uani 1 1 d .
C1 C 1.0039(4) 0.7138(4) 0.4634(3) 0.0253(8) Uani 1 1 d .
C2 C 0.9143(4) 0.7651(4) 0.4095(3) 0.0266(8) Uani 1 1 d .
C3 C 0.7615(4) 0.6943(4) 0.3569(3) 0.0315(9) Uani 1 1 d .
H3 H 0.7011 0.6080 0.3517 0.038 Uiso 1 1 calc R
C4 C 0.7190(5) 0.7794(4) 0.3145(3) 0.0372(10) Uani 1 1 d .
H4A H 0.6258 0.7587 0.2767 0.045 Uiso 1 1 calc R
C5 C 0.8436(5) 0.9016(4) 0.3398(3) 0.0373(10) Uani 1 1 d .
H5 H 0.8457 0.9746 0.3210 0.045 Uiso 1 1 calc R
C6 C 0.9636(4) 0.8941(4) 0.3979(3) 0.0309(9) Uani 1 1 d .
H6 H 1.0581 0.9610 0.4242 0.037 Uiso 1 1 calc R
C7 C 0.7150(4) 0.4695(4) 0.1500(3) 0.0297(9) Uani 1 1 d .
C8 C 0.7928(4) 0.6010(4) 0.1403(3) 0.0279(8) Uani 1 1 d .
C9 C 0.7331(4) 0.6726(4) 0.0891(3) 0.0331(9) Uani 1 1 d .
H9 H 0.6367 0.6419 0.0512 0.040 Uiso 1 1 calc R
C10 C 0.8467(5) 0.7979(4) 0.1067(3) 0.0401(10) Uani 1 1 d .
H10 H 0.8379 0.8644 0.0820 0.048 Uiso 1 1 calc R
C11 C 0.9764(5) 0.8061(4) 0.1683(3) 0.0394(10) Uani 1 1 d .
H11 H 1.0672 0.8783 0.1904 0.047 Uiso 1 1 calc R
C12 C 0.9436(4) 0.6851(4) 0.1902(3) 0.0335(9) Uani 1 1 d .
H12 H 1.0090 0.6642 0.2301 0.040 Uiso 1 1 calc R
C13 C 0.8737(4) 0.5093(4) 0.6387(3) 0.0292(8) Uani 1 1 d .
C14 C 0.8154(4) 0.5139(4) 0.7201(3) 0.0279(8) Uani 1 1 d .
C15 C 0.6690(4) 0.4575(4) 0.7024(4) 0.0353(10) Uani 1 1 d .
H15 H 0.5906 0.4028 0.6382 0.042 Uiso 1 1 calc R
C16 C 0.6650(5) 0.4997(4) 0.8002(4) 0.0415(11) Uani 1 1 d .
H16 H 0.5832 0.4791 0.8108 0.050 Uiso 1 1 calc R
C17 C 0.8063(5) 0.5785(4) 0.8786(4) 0.0425(11) Uani 1 1 d .
H17 H 0.8335 0.6173 0.9502 0.051 Uiso 1 1 calc R
C18 C 0.8992(4) 0.5887(4) 0.8303(3) 0.0338(9) Uani 1 1 d .
H18 H 0.9982 0.6360 0.8643 0.041 Uiso 1 1 calc R
C19 C 0.5445(4) 0.7138(4) 0.7535(4) 0.0341(9) Uani 1 1 d .
C20 C 0.6696(4) 0.7538(4) 0.7285(4) 0.0357(10) Uani 1 1 d .
C21 C 0.6694(5) 0.7066(5) 0.6291(4) 0.0475(12) Uani 1 1 d .
H21 H 0.5897 0.6498 0.5662 0.057 Uiso 1 1 calc R
C22 C 0.8137(6) 0.7628(5) 0.6448(5) 0.0561(14) Uani 1 1 d .
H22 H 0.8448 0.7493 0.5931 0.067 Uiso 1 1 calc R
C23 C 0.9014(5) 0.8418(5) 0.7501(5) 0.0498(13) Uani 1 1 d .
H23 H 1.0005 0.8890 0.7803 0.060 Uiso 1 1 calc R
C24 C 0.8154(5) 0.8384(4) 0.8035(4) 0.0414(11) Uani 1 1 d .
H24 H 0.8473 0.8829 0.8744 0.050 Uiso 1 1 calc R
C25 C 0.7380(5) 0.1369(4) 0.1626(4) 0.0429(11) Uani 1 1 d .
H25 H 0.8163 0.2135 0.1672 0.051 Uiso 1 1 calc R
C26 C 0.6855(5) 0.0255(5) 0.0824(4) 0.0499(13) Uani 1 1 d .
H26 H 0.7277 0.0280 0.0350 0.060 Uiso 1 1 calc R
C27 C 0.5708(6) -0.0870(5) 0.0755(4) 0.0550(14) Uani 1 1 d .
H27 H 0.5350 -0.1626 0.0236 0.066 Uiso 1 1 calc R
C28 C 0.5071(5) -0.0890(4) 0.1459(4) 0.0438(11) Uani 1 1 d .
C29 C 0.5666(4) 0.0275(4) 0.2251(3) 0.0335(9) Uani 1 1 d .
C30 C 0.5038(4) 0.0298(4) 0.2991(3) 0.0347(9) Uani 1 1 d .
C31 C 0.3807(5) -0.0838(4) 0.2900(4) 0.0446(12) Uani 1 1 d .
C32 C 0.3225(5) -0.0753(5) 0.3628(4) 0.0522(13) Uani 1 1 d .
H32 H 0.2419 -0.1483 0.3599 0.063 Uiso 1 1 calc R
C33 C 0.3826(5) 0.0390(5) 0.4380(4) 0.0472(12) Uani 1 1 d .
H33 H 0.3428 0.0460 0.4851 0.057 Uiso 1 1 calc R
C34 C 0.5058(4) 0.1448(4) 0.4417(4) 0.0391(10) Uani 1 1 d .
H34 H 0.5479 0.2220 0.4941 0.047 Uiso 1 1 calc R
C35 C 0.3823(6) -0.2027(4) 0.1405(5) 0.0603(15) Uani 1 1 d .
H35 H 0.3419 -0.2797 0.0884 0.072 Uiso 1 1 calc R
C36 C 0.3228(5) -0.1998(5) 0.2093(5) 0.0602(15) Uani 1 1 d .
H36 H 0.2425 -0.2750 0.2041 0.072 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Pr1 Pr1 41.29(6) . 2_766
O1 Pr1 Pr1 34.26(5) 2_766 2_766
O1 Pr1 O1 75.55(9) . 2_766
O1 Pr1 O2 123.56(9) . 2_766
O1 Pr1 O3 76.97(9) . .
O1 Pr1 O5 74.96(9) . .
O1 Pr1 O6 77.05(9) . 2_766
O1 Pr1 O8 91.62(9) . 2_666
O1 Pr1 N1 149.18(10) . .
O1 Pr1 N2 146.49(9) . .
O1 Pr1 C1 100.06(10) . 2_766
O1 Pr1 C1 24.51(8) 2_766 2_766
O2 Pr1 Pr1 82.35(6) 2_766 2_766
O2 Pr1 O1 48.17(8) 2_766 2_766
O2 Pr1 N1 72.12(10) 2_766 .
O2 Pr1 N2 68.89(9) 2_766 .
O2 Pr1 C1 23.80(9) 2_766 2_766
O3 Pr1 Pr1 106.90(6) . 2_766
O3 Pr1 O1 128.24(8) . 2_766
O3 Pr1 O2 138.17(9) . 2_766
O3 Pr1 N1 75.39(10) . .
O3 Pr1 N2 115.88(10) . .
O3 Pr1 C1 136.55(9) . 2_766
O5 Pr1 Pr1 68.50(6) . 2_766
O5 Pr1 O1 71.55(9) . 2_766
O5 Pr1 O2 82.61(10) . 2_766
O5 Pr1 O3 139.09(10) . .
O5 Pr1 O6 132.03(9) . 2_766
O5 Pr1 O8 79.56(10) . 2_666
O5 Pr1 N1 135.78(10) . .
O5 Pr1 N2 76.48(10) . .
O5 Pr1 C1 77.83(10) . 2_766
O6 Pr1 Pr1 64.70(6) 2_766 2_766
O6 Pr1 O1 64.16(8) 2_766 2_766
O6 Pr1 O2 81.46(9) 2_766 2_766
O6 Pr1 O3 67.42(9) 2_766 .
O6 Pr1 O8 139.41(10) 2_766 2_666
O6 Pr1 N1 79.97(9) 2_766 .
O6 Pr1 N2 136.13(9) 2_766 .
O6 Pr1 C1 69.69(9) 2_766 2_766
O8 Pr1 Pr1 127.56(7) 2_666 2_766
O8 Pr1 O1 150.51(9) 2_666 2_766
O8 Pr1 O2 134.28(9) 2_666 2_766
O8 Pr1 O3 72.08(9) 2_666 .
O8 Pr1 N1 92.64(10) 2_666 .
O8 Pr1 N2 66.13(9) 2_666 .
O8 Pr1 C1 150.79(10) 2_666 2_766
N1 Pr1 Pr1 139.05(7) . 2_766
N1 Pr1 O1 112.07(9) . 2_766
N1 Pr1 N2 60.88(10) . .
N1 Pr1 C1 90.81(10) . 2_766
N2 Pr1 Pr1 137.03(7) . 2_766
N2 Pr1 O1 111.25(9) . 2_766
N2 Pr1 C1 90.64(10) . 2_766
C1 Pr1 Pr1 58.77(7) 2_766 2_766
C2 Fe1 C3 41.25(15) . .
C2 Fe1 C4 68.52(16) . .
C2 Fe1 C5 68.40(16) . .
C2 Fe1 C6 41.21(15) . .
C2 Fe1 C9 155.25(17) . .
C2 Fe1 C10 162.63(17) . .
C2 Fe1 C11 125.15(17) . .
C3 Fe1 C4 40.35(16) . .
C3 Fe1 C5 68.06(17) . .
C3 Fe1 C9 120.32(17) . .
C3 Fe1 C10 155.27(17) . .
C3 Fe1 C11 162.71(17) . .
C5 Fe1 C4 40.26(16) . .
C5 Fe1 C10 109.03(18) . .
C5 Fe1 C11 121.06(18) . .
C6 Fe1 C3 68.89(16) . .
C6 Fe1 C4 68.04(16) . .
C6 Fe1 C5 40.18(16) . .
C6 Fe1 C9 162.39(16) . .
C6 Fe1 C10 125.80(17) . .
C6 Fe1 C11 107.76(17) . .
C8 Fe1 C2 119.46(15) . .
C8 Fe1 C3 107.17(16) . .
C8 Fe1 C4 125.83(16) . .
C8 Fe1 C5 163.15(17) . .
C8 Fe1 C6 155.01(16) . .
C8 Fe1 C9 41.10(15) . .
C8 Fe1 C10 68.10(16) . .
C8 Fe1 C11 68.28(16) . .
C9 Fe1 C4 108.34(17) . .
C9 Fe1 C5 126.07(17) . .
C9 Fe1 C10 40.09(16) . .
C9 Fe1 C11 68.00(17) . .
C10 Fe1 C4 121.42(18) . .
C11 Fe1 C4 155.67(18) . .
C11 Fe1 C10 40.24(17) . .
C12 Fe1 C2 106.47(16) . .
C12 Fe1 C3 125.24(17) . .
C12 Fe1 C4 162.83(17) . .
C12 Fe1 C5 154.89(17) . .
C12 Fe1 C6 119.77(16) . .
C12 Fe1 C8 41.05(15) . .
C12 Fe1 C9 68.92(16) . .
C12 Fe1 C10 68.14(17) . .
C12 Fe1 C11 40.49(17) . .
C14 Fe2 C15 41.20(15) . .
C14 Fe2 C16 68.94(16) . .
C14 Fe2 C17 68.52(16) . .
C14 Fe2 C18 41.17(15) . .
C14 Fe2 C21 121.47(17) . .
C14 Fe2 C22 106.40(18) . .
C14 Fe2 C23 121.62(17) . .
C14 Fe2 C24 157.72(17) . .
C15 Fe2 C16 40.64(16) . .
C15 Fe2 C17 67.97(18) . .
C15 Fe2 C22 121.2(2) . .
C15 Fe2 C23 156.96(19) . .
C15 Fe2 C24 160.38(16) . .
C16 Fe2 C17 40.21(18) . .
C16 Fe2 C23 161.5(2) . .
C18 Fe2 C15 68.67(17) . .
C18 Fe2 C16 68.17(18) . .
C18 Fe2 C17 40.22(16) . .
C18 Fe2 C22 123.92(18) . .
C18 Fe2 C23 108.77(19) . .
C18 Fe2 C24 122.84(18) . .
C20 Fe2 C14 158.76(17) . .
C20 Fe2 C15 122.42(17) . .
C20 Fe2 C16 107.27(18) . .
C20 Fe2 C17 122.91(17) . .
C20 Fe2 C18 158.57(17) . .
C20 Fe2 C21 41.31(17) . .
C20 Fe2 C22 68.54(18) . .
C20 Fe2 C23 68.54(18) . .
C20 Fe2 C24 41.31(17) . .
C21 Fe2 C15 105.6(2) . .
C21 Fe2 C16 121.3(2) . .
C21 Fe2 C17 157.90(19) . .
C21 Fe2 C18 159.24(17) . .
C21 Fe2 C22 40.70(19) . .
C21 Fe2 C23 68.3(2) . .
C21 Fe2 C24 69.1(2) . .
C22 Fe2 C16 157.1(2) . .
C22 Fe2 C17 160.8(2) . .
C22 Fe2 C23 39.8(2) . .
C23 Fe2 C17 125.8(2) . .
C24 Fe2 C16 124.79(18) . .
C24 Fe2 C17 109.43(19) . .
C24 Fe2 C22 67.8(2) . .
C24 Fe2 C23 40.31(17) . .
Pr1 O1 Pr1 104.45(9) . 2_766
C1 O1 Pr1 87.9(2) . 2_766
C1 O1 Pr1 167.6(3) . .
C1 O2 Pr1 101.7(2) . 2_766
C7 O3 Pr1 142.5(3) . .
C7 O4 H4 109.5 . .
C13 O5 Pr1 135.2(2) . .
C13 O6 Pr1 140.6(2) . 2_766
C19 O8 Pr1 129.7(3) . 2_666
C25 N1 Pr1 119.6(3) . .
C25 N1 C29 118.4(3) . .
C29 N1 Pr1 122.0(3) . .
C30 N2 Pr1 120.4(3) . .
C34 N2 Pr1 122.5(3) . .
C34 N2 C30 117.0(4) . .
O1 C1 Pr1 67.6(2) . 2_766
O1 C1 C2 118.9(3) . .
O2 C1 Pr1 54.5(2) . 2_766
O2 C1 O1 121.5(4) . .
O2 C1 C2 119.5(3) . .
C2 C1 Pr1 168.6(2) . 2_766
C1 C2 Fe1 124.8(3) . .
C3 C2 Fe1 69.8(2) . .
C3 C2 C1 126.3(4) . .
C6 C2 Fe1 69.7(2) . .
C6 C2 C1 126.4(3) . .
C6 C2 C3 107.3(3) . .
Fe1 C3 H3 126.0 . .
C2 C3 Fe1 68.9(2) . .
C2 C3 H3 126.1 . .
C4 C3 Fe1 70.6(2) . .
C4 C3 C2 107.9(4) . .
C4 C3 H3 126.1 . .
Fe1 C4 H4A 127.0 . .
C3 C4 Fe1 69.1(2) . .
C3 C4 H4A 126.0 . .
C3 C4 C5 108.1(4) . .
C5 C4 Fe1 69.6(2) . .
C5 C4 H4A 126.0 . .
Fe1 C5 H5 126.5 . .
C4 C5 Fe1 70.2(2) . .
C4 C5 H5 125.6 . .
C6 C5 Fe1 69.3(2) . .
C6 C5 C4 108.8(4) . .
C6 C5 H5 125.6 . .
Fe1 C6 H6 126.0 . .
C2 C6 Fe1 69.1(2) . .
C2 C6 H6 126.0 . .
C5 C6 Fe1 70.5(2) . .
C5 C6 C2 108.0(4) . .
C5 C6 H6 126.0 . .
O3 C7 O4 123.6(4) . .
O3 C7 C8 121.6(4) . .
O4 C7 C8 114.8(4) . .
C7 C8 Fe1 121.6(3) . .
C9 C8 Fe1 70.0(2) . .
C9 C8 C7 127.0(4) . .
C12 C8 Fe1 69.3(2) . .
C12 C8 C7 125.0(4) . .
C12 C8 C9 107.7(4) . .
Fe1 C9 H9 126.0 . .
C8 C9 Fe1 68.9(2) . .
C8 C9 H9 126.2 . .
C10 C9 Fe1 70.4(2) . .
C10 C9 C8 107.6(4) . .
C10 C9 H9 126.2 . .
Fe1 C10 H10 126.6 . .
C9 C10 Fe1 69.5(2) . .
C9 C10 H10 125.6 . .
C9 C10 C11 108.8(4) . .
C11 C10 Fe1 69.8(2) . .
C11 C10 H10 125.6 . .
Fe1 C11 H11 127.0 . .
C10 C11 Fe1 69.9(2) . .
C10 C11 H11 126.0 . .
C12 C11 Fe1 68.6(2) . .
C12 C11 C10 108.0(4) . .
C12 C11 H11 126.0 . .
Fe1 C12 H12 125.1 . .
C8 C12 Fe1 69.6(2) . .
C8 C12 H12 126.0 . .
C11 C12 Fe1 70.9(2) . .
C11 C12 C8 107.9(4) . .
C11 C12 H12 126.0 . .
O5 C13 C14 116.6(3) . .
O6 C13 O5 126.7(3) . .
O6 C13 C14 116.7(3) . .
C13 C14 Fe2 120.8(3) . .
C15 C14 Fe2 69.8(2) . .
C15 C14 C13 127.8(4) . .
C18 C14 Fe2 69.7(2) . .
C18 C14 C13 124.9(4) . .
C18 C14 C15 107.0(3) . .
Fe2 C15 H15 126.8 . .
C14 C15 Fe2 69.0(2) . .
C14 C15 H15 126.0 . .
C16 C15 Fe2 69.8(2) . .
C16 C15 C14 108.0(4) . .
C16 C15 H15 126.0 . .
Fe2 C16 H16 125.7 . .
C15 C16 Fe2 69.6(2) . .
C15 C16 H16 125.9 . .
C17 C16 Fe2 70.4(3) . .
C17 C16 C15 108.2(4) . .
C17 C16 H16 125.9 . .
Fe2 C17 H17 127.3 . .
C16 C17 Fe2 69.4(3) . .
C16 C17 H17 125.7 . .
C18 C17 Fe2 69.1(2) . .
C18 C17 C16 108.5(4) . .
C18 C17 H17 125.7 . .
Fe2 C18 H18 126.0 . .
C14 C18 Fe2 69.1(2) . .
C14 C18 H18 125.8 . .
C17 C18 Fe2 70.7(3) . .
C17 C18 C14 108.3(4) . .
C17 C18 H18 125.8 . .
O7 C19 C20 115.6(4) . .
O8 C19 O7 124.5(4) . .
O8 C19 C20 119.8(4) . .
C19 C20 Fe2 121.5(3) . .
C21 C20 Fe2 69.6(2) . .
C21 C20 C19 126.7(4) . .
C21 C20 C24 107.5(4) . .
C24 C20 Fe2 69.9(2) . .
C24 C20 C19 125.6(4) . .
Fe2 C21 H21 125.9 . .
C20 C21 Fe2 69.1(2) . .
C20 C21 H21 126.5 . .
C22 C21 Fe2 70.1(3) . .
C22 C21 C20 107.1(4) . .
C22 C21 H21 126.5 . .
Fe2 C22 H22 126.7 . .
C21 C22 Fe2 69.2(3) . .
C21 C22 H22 125.5 . .
C23 C22 Fe2 70.2(3) . .
C23 C22 C21 109.0(4) . .
C23 C22 H22 125.5 . .
Fe2 C23 H23 126.5 . .
C22 C23 Fe2 69.9(3) . .
C22 C23 H23 125.6 . .
C22 C23 C24 108.8(4) . .
C24 C23 Fe2 69.6(2) . .
C24 C23 H23 125.6 . .
Fe2 C24 H24 126.5 . .
C20 C24 Fe2 68.8(2) . .
C20 C24 H24 126.2 . .
C23 C24 Fe2 70.1(3) . .
C23 C24 C20 107.5(4) . .
C23 C24 H24 126.2 . .
N1 C25 H25 118.2 . .
N1 C25 C26 123.6(4) . .
C26 C25 H25 118.2 . .
C25 C26 H26 120.8 . .
C27 C26 C25 118.4(5) . .
C27 C26 H26 120.8 . .
C26 C27 H27 119.9 . .
C26 C27 C28 120.3(4) . .
C28 C27 H27 119.9 . .
C27 C28 C29 118.1(4) . .
C27 C28 C35 123.3(4) . .
C29 C28 C35 118.6(5) . .
N1 C29 C28 121.3(4) . .
N1 C29 C30 118.8(3) . .
C28 C29 C30 119.9(4) . .
N2 C30 C29 117.9(3) . .
N2 C30 C31 122.7(4) . .
C31 C30 C29 119.4(4) . .
C30 C31 C36 119.4(5) . .
C32 C31 C30 117.0(4) . .
C32 C31 C36 123.6(4) . .
C31 C32 H32 119.6 . .
C33 C32 C31 120.7(4) . .
C33 C32 H32 119.6 . .
C32 C33 H33 121.1 . .
C32 C33 C34 117.8(5) . .
C34 C33 H33 121.1 . .
N2 C34 C33 124.8(4) . .
N2 C34 H34 117.6 . .
C33 C34 H34 117.6 . .
C28 C35 H35 119.3 . .
C36 C35 C28 121.3(4) . .
C36 C35 H35 119.3 . .
C31 C36 H36 119.4 . .
C35 C36 C31 121.2(5) . .
C35 C36 H36 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 Pr1 4.1393(5) 2_766
Pr1 O1 2.821(3) 2_766
Pr1 O1 2.406(3) .
Pr1 O2 2.536(3) 2_766
Pr1 O3 2.524(3) .
Pr1 O5 2.424(3) .
Pr1 O6 2.439(2) 2_766
Pr1 O8 2.509(3) 2_666
Pr1 N1 2.668(3) .
Pr1 N2 2.726(3) .
Pr1 C1 3.050(4) 2_766
Fe1 C2 2.034(4) .
Fe1 C3 2.046(4) .
Fe1 C4 2.066(4) .
Fe1 C5 2.058(4) .
Fe1 C6 2.042(4) .
Fe1 C8 2.034(4) .
Fe1 C9 2.048(4) .
Fe1 C10 2.060(4) .
Fe1 C11 2.059(4) .
Fe1 C12 2.030(4) .
Fe2 C14 2.030(4) .
Fe2 C15 2.042(4) .
Fe2 C16 2.045(4) .
Fe2 C17 2.059(5) .
Fe2 C18 2.038(4) .
Fe2 C20 2.026(4) .
Fe2 C21 2.033(5) .
Fe2 C22 2.045(5) .
Fe2 C23 2.049(5) .
Fe2 C24 2.042(4) .
O1 Pr1 2.821(3) 2_766
O1 C1 1.266(4) .
O2 Pr1 2.536(3) 2_766
O2 C1 1.257(4) .
O3 C7 1.235(5) .
O4 H4 0.8200 .
O4 C7 1.294(5) .
O5 C13 1.264(4) .
O6 Pr1 2.439(2) 2_766
O6 C13 1.253(4) .
O7 C19 1.277(5) .
O8 Pr1 2.509(3) 2_666
O8 C19 1.266(5) .
N1 C25 1.325(5) .
N1 C29 1.365(5) .
N2 C30 1.366(5) .
N2 C34 1.323(5) .
C1 Pr1 3.050(4) 2_766
C1 C2 1.475(5) .
C2 C3 1.437(5) .
C2 C6 1.435(5) .
C3 H3 0.9300 .
C3 C4 1.418(6) .
C4 H4A 0.9300 .
C4 C5 1.419(6) .
C5 H5 0.9300 .
C5 C6 1.409(6) .
C6 H6 0.9300 .
C7 C8 1.466(5) .
C8 C9 1.433(5) .
C8 C12 1.425(5) .
C9 H9 0.9300 .
C9 C10 1.408(6) .
C10 H10 0.9300 .
C10 C11 1.417(6) .
C11 H11 0.9300 .
C11 C12 1.415(6) .
C12 H12 0.9300 .
C13 C14 1.493(5) .
C14 C15 1.433(5) .
C14 C18 1.431(5) .
C15 H15 0.9300 .
C15 C16 1.419(6) .
C16 H16 0.9300 .
C16 C17 1.411(6) .
C17 H17 0.9300 .
C17 C18 1.409(6) .
C18 H18 0.9300 .
C19 C20 1.476(6) .
C20 C21 1.432(6) .
C20 C24 1.435(6) .
C21 H21 0.9300 .
C21 C22 1.418(6) .
C22 H22 0.9300 .
C22 C23 1.395(7) .
C23 H23 0.9300 .
C23 C24 1.409(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.398(6) .
C26 H26 0.9300 .
C26 C27 1.363(7) .
C27 H27 0.9300 .
C27 C28 1.394(7) .
C28 C29 1.414(5) .
C28 C35 1.439(7) .
C29 C30 1.437(6) .
C30 C31 1.412(6) .
C31 C32 1.399(7) .
C31 C36 1.425(7) .
C32 H32 0.9300 .
C32 C33 1.365(7) .
C33 H33 0.9300 .
C33 C34 1.394(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.348(7) .
C36 H36 0.9300 .
