#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108385.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_7108385
loop_
_publ_author_name
'Sebastian Schmidt'
'Denis Prodius'
'Ghenadie Novitchi'
'Valeriu Mereacre'
'George E Kostakis'
'Annie K.Powell'
_publ_section_title
;
 New Members of Ferromagnetic Heteronuclear Ferric Wheels: Structure and
 Properties of {Fe4(Er, Lu)2} coordination clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              9825
_journal_paper_doi               10.1039/c2cc34361d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C54 H106 Er2 Fe4 N16 O24'
_chemical_formula_weight         1921.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.920(8)
_cell_angle_beta                 100.591(9)
_cell_angle_gamma                99.214(9)
_cell_formula_units_Z            1
_cell_length_a                   12.3612(14)
_cell_length_b                   13.6377(17)
_cell_length_c                   13.7548(15)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      1.72
_cell_volume                     1972.7(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                4375
_reflns_number_total             8316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34361d.txt
_cod_data_source_block           1
_cod_original_cell_volume        1972.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108385
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.49995(4) 0.17957(4) 0.27155(4) 0.04253(11) Uani 1 1 d . . .
Fe1 Fe 0.68214(9) 0.25390(10) 0.14565(9) 0.0444(3) Uani 1 1 d . . .
Fe2 Fe 0.68229(9) 0.08036(10) -0.10707(9) 0.0451(3) Uani 1 1 d . . .
O1 O 0.5622(4) 0.3042(4) 0.2098(4) 0.0456(13) Uani 1 1 d . . .
O2 O 0.3925(5) 0.2009(5) 0.3987(5) 0.0541(14) Uani 1 1 d D . .
H21 H 0.334(6) 0.137(5) 0.370(7) 0.081 Uiso 1 1 d D . .
O3 O 0.3449(4) 0.0708(4) 0.1198(4) 0.0442(13) Uani 1 1 d . . .
O4 O 0.6562(4) 0.1570(5) 0.2132(4) 0.0461(14) Uani 1 1 d . . .
O5 O 0.4417(4) 0.0005(4) 0.2470(4) 0.0461(13) Uani 1 1 d . . .
O6 O 0.6086(4) 0.3459(5) 0.4417(4) 0.0518(14) Uani 1 1 d D . .
H61 H 0.666(6) 0.389(7) 0.437(8) 0.078 Uiso 1 1 d D . .
O7 O 0.6875(5) 0.3517(5) 0.0659(4) 0.0529(15) Uani 1 1 d . . .
O8 O 0.6897(4) 0.2307(5) -0.1062(4) 0.0492(13) Uani 1 1 d . . .
O9 O 0.8143(5) 0.3728(5) 0.2694(5) 0.0582(16) Uani 1 1 d . . .
O10 O 0.8176(5) 0.0754(5) -0.1621(5) 0.0594(16) Uani 1 1 d . . .
O11 O 0.7708(6) -0.0323(6) -0.3526(6) 0.084(2) Uani 1 1 d . . .
O12 O 0.7758(5) 0.4778(5) 0.4359(5) 0.0691(17) Uani 1 1 d . . .
N1 N 0.3582(5) 0.2946(6) 0.2534(6) 0.0487(17) Uani 1 1 d . . .
N2 N 0.6401(5) 0.1342(6) 0.3999(5) 0.0471(16) Uani 1 1 d . . .
N3 N 0.7912(5) 0.1684(6) 0.0597(5) 0.0484(17) Uani 1 1 d . A .
N4 N 0.8922(7) 0.1981(7) 0.0894(6) 0.074(2) Uani 1 1 d . . .
N5A N 0.9895(17) 0.2515(18) 0.1114(16) 0.088(6) Uiso 0.50 1 d P A 1
N5B N 0.9909(14) 0.2035(14) 0.1260(13) 0.061(4) Uiso 0.50 1 d P A 2
N6 N 0.5671(5) 0.1233(6) -0.0078(5) 0.0437(16) Uani 1 1 d . . .
N7 N 0.4805(9) 0.1436(7) -0.0462(6) 0.070(2) Uani 1 1 d . . .
N8 N 0.3979(7) 0.1667(9) -0.0854(7) 0.090(3) Uani 1 1 d . . .
C1 C 0.5190(8) 0.4002(8) 0.2207(8) 0.059(2) Uani 1 1 d . . .
H1A H 0.4838 0.3904 0.1452 0.071 Uiso 1 1 calc R . .
H1B H 0.5824 0.4708 0.2619 0.071 Uiso 1 1 calc R . .
C2 C 0.4307(7) 0.4073(7) 0.2849(7) 0.056(2) Uani 1 1 d . . .
H2A H 0.4703 0.4471 0.3668 0.067 Uiso 1 1 calc R . .
H2B H 0.3814 0.4526 0.2700 0.067 Uiso 1 1 calc R . .
C3 C 0.2849(7) 0.3006(8) 0.3293(8) 0.062(3) Uani 1 1 d . . .
H3A H 0.2153 0.2360 0.2876 0.075 Uiso 1 1 calc R . .
H3B H 0.2607 0.3713 0.3524 0.075 Uiso 1 1 calc R . .
C4 C 0.3458(8) 0.2979(8) 0.4322(8) 0.061(3) Uani 1 1 d . . .
H4A H 0.4083 0.3685 0.4808 0.074 Uiso 1 1 calc R . .
H4B H 0.2919 0.2925 0.4759 0.074 Uiso 1 1 calc R . .
C5 C 0.2899(7) 0.2345(8) 0.1317(7) 0.057(2) Uani 1 1 d . . .
H5A H 0.3376 0.2493 0.0866 0.069 Uiso 1 1 calc R . .
H5B H 0.2231 0.2648 0.1232 0.069 Uiso 1 1 calc R . .
C6 C 0.2487(7) 0.1083(7) 0.0872(7) 0.054(2) Uani 1 1 d . . .
H6A H 0.1873 0.0911 0.1192 0.065 Uiso 1 1 calc R . .
H6B H 0.2178 0.0689 0.0040 0.065 Uiso 1 1 calc R . .
C7 C 0.7512(7) 0.1298(7) 0.2679(7) 0.049(2) Uani 1 1 d . . .
H7A H 0.8134 0.2000 0.3193 0.059 Uiso 1 1 calc R . .
H7B H 0.7817 0.0779 0.2101 0.059 Uiso 1 1 calc R . .
C8 C 0.7115(7) 0.0751(7) 0.3333(7) 0.052(2) Uani 1 1 d . . .
H8A H 0.6673 -0.0045 0.2803 0.062 Uiso 1 1 calc R . .
H8B H 0.7789 0.0746 0.3844 0.062 Uiso 1 1 calc R . .
C9 C 0.5683(7) 0.0594(8) 0.4278(7) 0.058(2) Uani 1 1 d . . .
H9A H 0.5265 0.1030 0.4788 0.069 Uiso 1 1 calc R . .
H9B H 0.6174 0.0298 0.4676 0.069 Uiso 1 1 calc R . .
C10 C 0.4840(7) -0.0381(8) 0.3223(7) 0.056(2) Uani 1 1 d . . .
H10A H 0.5219 -0.0975 0.2860 0.067 Uiso 1 1 calc R . .
H10B H 0.4199 -0.0715 0.3421 0.067 Uiso 1 1 calc R . .
C11 C 0.7132(7) 0.2378(8) 0.5014(8) 0.064(3) Uani 1 1 d . . .
H11A H 0.7846 0.2644 0.4867 0.077 Uiso 1 1 calc R . .
H11B H 0.7339 0.2207 0.5643 0.077 Uiso 1 1 calc R . .
C12 C 0.6510(7) 0.3314(8) 0.5351(7) 0.057(2) Uani 1 1 d . . .
H12A H 0.5871 0.3106 0.5626 0.069 Uiso 1 1 calc R . .
H12B H 0.7046 0.4033 0.5969 0.069 Uiso 1 1 calc R . .
C13 C 0.6910(7) 0.3276(7) -0.0327(8) 0.053(2) Uani 1 1 d . B .
C14 C 0.7024(11) 0.4210(9) -0.0639(8) 0.091(4) Uani 1 1 d . . .
C15A C 0.696(2) 0.381(2) -0.1851(18) 0.087(6) Uiso 0.50 1 d P B 1
H15A H 0.7741 0.3894 -0.1931 0.131 Uiso 0.50 1 calc PR B 1
H15B H 0.6587 0.4263 -0.2117 0.131 Uiso 0.50 1 calc PR B 1
H15C H 0.6529 0.3011 -0.2299 0.131 Uiso 0.50 1 calc PR B 1
C16A C 0.8522(19) 0.476(2) -0.011(2) 0.097(7) Uiso 0.50 1 d P B 1
H16A H 0.8764 0.4929 0.0680 0.146 Uiso 0.50 1 calc PR B 1
H16B H 0.8751 0.5457 -0.0156 0.146 Uiso 0.50 1 calc PR B 1
H16C H 0.8884 0.4201 -0.0555 0.146 Uiso 0.50 1 calc PR B 1
C15B C 0.5768(16) 0.3691(18) -0.1741(17) 0.079(6) Uiso 0.50 1 d P B 2
H15D H 0.5111 0.3500 -0.1490 0.118 Uiso 0.50 1 calc PR B 2
H15E H 0.5808 0.3011 -0.2386 0.118 Uiso 0.50 1 calc PR B 2
H15F H 0.5680 0.4271 -0.1965 0.118 Uiso 0.50 1 calc PR B 2
C16B C 0.782(2) 0.430(2) -0.120(2) 0.087(6) Uiso 0.50 1 d P B 2
H16D H 0.8588 0.4600 -0.0670 0.131 Uiso 0.50 1 calc PR B 2
H16E H 0.7685 0.4810 -0.1504 0.131 Uiso 0.50 1 calc PR B 2
H16F H 0.7748 0.3548 -0.1814 0.131 Uiso 0.50 1 calc PR B 2
C17 C 0.6709(10) 0.5206(10) 0.0081(10) 0.096(4) Uani 1 1 d . B .
H17A H 0.7196 0.5540 0.0857 0.143 Uiso 1 1 calc R . .
H17B H 0.5907 0.4988 0.0060 0.143 Uiso 1 1 calc R . .
H17C H 0.6812 0.5762 -0.0189 0.143 Uiso 1 1 calc R . .
C18 C 0.8246(8) 0.4633(9) 0.3602(8) 0.059(2) Uani 1 1 d . . .
C19 C 0.9123(8) 0.5697(9) 0.3784(8) 0.068(3) Uani 1 1 d . . .
C20 C 1.0039(9) 0.5330(11) 0.3162(10) 0.106(4) Uani 1 1 d . . .
H20A H 1.0515 0.5011 0.3532 0.160 Uiso 1 1 calc R . .
H20B H 1.0521 0.5990 0.3187 0.160 Uiso 1 1 calc R . .
H20C H 0.9657 0.4757 0.2374 0.160 Uiso 1 1 calc R . .
C21 C 0.9653(8) 0.6540(9) 0.5034(9) 0.086(3) Uani 1 1 d . . .
H21A H 1.0145 0.6218 0.5387 0.129 Uiso 1 1 calc R . .
H21B H 0.9045 0.6698 0.5400 0.129 Uiso 1 1 calc R . .
H21C H 1.0110 0.7245 0.5120 0.129 Uiso 1 1 calc R . .
C22 C 0.8382(9) 0.6256(10) 0.3231(10) 0.094(3) Uani 1 1 d . . .
H22A H 0.8873 0.6943 0.3312 0.140 Uiso 1 1 calc R . .
H22B H 0.7788 0.6453 0.3607 0.140 Uiso 1 1 calc R . .
H22C H 0.8022 0.5720 0.2428 0.140 Uiso 1 1 calc R . .
C23 C 0.8406(8) 0.0406(8) -0.2553(9) 0.058(2) Uani 1 1 d . . .
C24 C 0.9598(8) 0.0901(9) -0.2517(8) 0.064(2) Uani 1 1 d . . .
C25 C 0.9907(12) 0.2204(10) -0.1822(12) 0.140(6) Uani 1 1 d . . .
H25A H 0.9409 0.2495 -0.2209 0.210 Uiso 1 1 calc R . .
H25B H 1.0706 0.2526 -0.1741 0.210 Uiso 1 1 calc R . .
H25C H 0.9800 0.2420 -0.1073 0.210 Uiso 1 1 calc R . .
C26 C 0.9774(10) 0.0544(13) -0.3664(9) 0.139(6) Uani 1 1 d . . .
H26A H 0.9268 0.0805 -0.4077 0.208 Uiso 1 1 calc R . .
H26B H 0.9598 -0.0284 -0.4082 0.208 Uiso 1 1 calc R . .
H26C H 1.0571 0.0877 -0.3580 0.208 Uiso 1 1 calc R . .
C27 C 1.0400(10) 0.0485(16) -0.1877(14) 0.162(7) Uani 1 1 d . . .
H27A H 1.0223 -0.0343 -0.2299 0.242 Uiso 1 1 calc R . .
H27B H 1.0291 0.0715 -0.1128 0.242 Uiso 1 1 calc R . .
H27C H 1.1196 0.0819 -0.1797 0.242 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'
Er Er -0.2586 4.9576 '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
O4 Er1 O3 107.78(18) . .
O4 Er1 O5 96.01(18) . .
O3 Er1 O5 67.94(17) . .
O4 Er1 O1 66.50(17) . .
O3 Er1 O1 95.77(18) . .
O5 Er1 O1 152.04(17) . .
O4 Er1 O2 153.97(18) . .
O3 Er1 O2 92.75(19) . .
O5 Er1 O2 76.67(19) . .
O1 Er1 O2 128.44(19) . .
O4 Er1 O6 91.50(18) . .
O3 Er1 O6 154.87(18) . .
O5 Er1 O6 127.18(18) . .
O1 Er1 O6 76.92(18) . .
O2 Er1 O6 74.35(18) . .
O4 Er1 N1 132.38(18) . .
O3 Er1 N1 68.7(2) . .
O5 Er1 N1 122.47(19) . .
O1 Er1 N1 66.73(17) . .
O2 Er1 N1 69.6(2) . .
O6 Er1 N1 86.5(2) . .
O4 Er1 N2 69.26(17) . .
O3 Er1 N2 133.04(19) . .
O5 Er1 N2 65.95(19) . .
O1 Er1 N2 121.84(18) . .
O2 Er1 N2 85.10(19) . .
O6 Er1 N2 68.4(2) . .
N1 Er1 N2 148.5(2) . .
O4 Er1 Fe2 101.76(14) . 2_655
O3 Er1 Fe2 34.14(13) . 2_655
O5 Er1 Fe2 33.97(12) . 2_655
O1 Er1 Fe2 125.15(13) . 2_655
O2 Er1 Fe2 86.16(15) . 2_655
O6 Er1 Fe2 157.37(12) . 2_655
N1 Er1 Fe2 97.58(15) . 2_655
N2 Er1 Fe2 99.07(15) . 2_655
O4 Er1 Fe1 33.41(13) . .
O3 Er1 Fe1 99.85(12) . .
O5 Er1 Fe1 124.01(12) . .
O1 Er1 Fe1 33.59(11) . .
O2 Er1 Fe1 158.69(15) . .
O6 Er1 Fe1 87.32(12) . .
N1 Er1 Fe1 99.02(13) . .
N2 Er1 Fe1 98.39(13) . .
Fe2 Er1 Fe1 113.78(3) 2_655 .
O1 Fe1 O4 80.1(2) . .
O1 Fe1 O9 98.1(2) . .
O4 Fe1 O9 97.6(2) . .
O1 Fe1 O7 94.8(2) . .
O4 Fe1 O7 172.7(2) . .
O9 Fe1 O7 88.2(2) . .
O1 Fe1 N6 93.8(2) . .
O4 Fe1 N6 88.9(2) . .
O9 Fe1 N6 167.3(2) . .
O7 Fe1 N6 86.3(2) . .
O1 Fe1 N3 169.2(3) . .
O4 Fe1 N3 93.8(2) . .
O9 Fe1 N3 91.5(2) . .
O7 Fe1 N3 90.4(2) . .
N6 Fe1 N3 77.1(2) . .
O1 Fe1 Er1 41.21(15) . .
O4 Fe1 Er1 39.47(14) . .
O9 Fe1 Er1 105.80(16) . .
O7 Fe1 Er1 134.57(15) . .
N6 Fe1 Er1 86.19(16) . .
N3 Fe1 Er1 130.97(18) . .
O5 Fe2 O3 81.3(2) 2_655 2_655
O5 Fe2 O10 102.1(2) 2_655 .
O3 Fe2 O10 96.3(2) 2_655 .
O5 Fe2 O8 92.0(2) 2_655 .
O3 Fe2 O8 172.7(2) 2_655 .
O10 Fe2 O8 87.9(2) . .
O5 Fe2 N3 168.9(2) 2_655 .
O3 Fe2 N3 96.6(2) 2_655 .
O10 Fe2 N3 89.0(2) . .
O8 Fe2 N3 89.4(2) . .
O5 Fe2 N6 92.3(2) 2_655 .
O3 Fe2 N6 91.3(2) 2_655 .
O10 Fe2 N6 164.6(3) . .
O8 Fe2 N6 86.0(2) . .
N3 Fe2 N6 76.8(2) . .
O5 Fe2 Er1 41.00(15) 2_655 2_655
O3 Fe2 Er1 40.55(15) 2_655 2_655
O10 Fe2 Er1 105.41(19) . 2_655
O8 Fe2 Er1 132.52(16) . 2_655
N3 Fe2 Er1 135.09(18) . 2_655
N6 Fe2 Er1 89.10(18) . 2_655
C1 O1 Fe1 129.2(4) . .
C1 O1 Er1 125.6(4) . .
Fe1 O1 Er1 105.2(2) . .
C4 O2 Er1 116.2(4) . .
C4 O2 H21 108(6) . .
Er1 O2 H21 110(6) . .
C6 O3 Fe2 119.1(5) . 2_655
C6 O3 Er1 125.4(5) . .
Fe2 O3 Er1 105.3(2) 2_655 .
C7 O4 Fe1 121.2(4) . .
C7 O4 Er1 124.0(4) . .
Fe1 O4 Er1 107.1(2) . .
C10 O5 Fe2 128.7(5) . 2_655
C10 O5 Er1 126.1(5) . .
Fe2 O5 Er1 105.0(2) 2_655 .
C12 O6 Er1 116.7(5) . .
C12 O6 H61 106(6) . .
Er1 O6 H61 116(6) . .
C13 O7 Fe1 131.0(6) . .
C13 O8 Fe2 133.6(5) . .
C18 O9 Fe1 134.0(6) . .
C23 O10 Fe2 138.3(6) . .
C2 N1 C3 112.4(7) . .
C2 N1 C5 111.0(6) . .
C3 N1 C5 112.1(6) . .
C2 N1 Er1 105.0(5) . .
C3 N1 Er1 109.7(5) . .
C5 N1 Er1 106.1(4) . .
C8 N2 C9 110.9(6) . .
C8 N2 C11 109.5(6) . .
C9 N2 C11 112.0(6) . .
C8 N2 Er1 106.9(4) . .
C9 N2 Er1 105.7(4) . .
C11 N2 Er1 111.7(5) . .
N4 N3 Fe2 127.8(6) . .
N4 N3 Fe1 125.8(6) . .
Fe2 N3 Fe1 100.2(3) . .
N3 N4 N5B 161.7(13) . .
N3 N4 N5A 161.4(14) . .
N5B N4 N5A 37.0(10) . .
N7 N6 Fe1 117.4(6) . .
N7 N6 Fe2 118.0(5) . .
Fe1 N6 Fe2 99.8(3) . .
N8 N7 N6 177.1(9) . .
O1 C1 C2 108.1(6) . .
O1 C1 H1A 110.1 . .
C2 C1 H1A 110.1 . .
O1 C1 H1B 110.1 . .
C2 C1 H1B 110.1 . .
H1A C1 H1B 108.4 . .
N1 C2 C1 112.6(7) . .
N1 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N1 C3 C4 112.0(7) . .
N1 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N1 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
O2 C4 C3 109.3(7) . .
O2 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
O2 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
N1 C5 C6 111.7(7) . .
N1 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
O3 C6 C5 107.7(7) . .
O3 C6 H6A 110.2 . .
C5 C6 H6A 110.2 . .
O3 C6 H6B 110.2 . .
C5 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
O4 C7 C8 110.1(6) . .
O4 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
O4 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.2 . .
N2 C8 C7 112.1(6) . .
N2 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
N2 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N2 C9 C10 110.6(6) . .
N2 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
O5 C10 C9 109.7(7) . .
O5 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O5 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N2 C11 C12 110.7(7) . .
N2 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
O6 C12 C11 109.8(6) . .
O6 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
O6 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O7 C13 O8 124.1(7) . .
O7 C13 C14 118.3(8) . .
O8 C13 C14 117.5(7) . .
C16B C14 C17 120.6(13) . .
C16B C14 C15A 46.0(11) . .
C17 C14 C15A 125.6(12) . .
C16B C14 C13 117.8(12) . .
C17 C14 C13 115.6(7) . .
C15A C14 C13 113.6(11) . .
C16B C14 C15B 99.8(13) . .
C17 C14 C15B 94.2(11) . .
C15A C14 C15B 54.7(10) . .
C13 C14 C15B 100.7(10) . .
C16B C14 C16A 50.5(12) . .
C17 C14 C16A 98.5(11) . .
C15A C14 C16A 96.4(12) . .
C13 C14 C16A 98.0(10) . .
C15B C14 C16A 150.1(11) . .
C14 C15A H15A 109.5 . .
C14 C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14 C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14 C16A H16A 109.5 . .
C14 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14 C15B H15D 109.5 . .
C14 C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14 C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C14 C16B H16D 109.5 . .
C14 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O12 C18 O9 129.7(9) . .
O12 C18 C19 116.1(9) . .
O9 C18 C19 114.2(8) . .
C21 C19 C18 111.4(7) . .
C21 C19 C20 112.5(8) . .
C18 C19 C20 109.9(9) . .
C21 C19 C22 108.4(9) . .
C18 C19 C22 104.1(8) . .
C20 C19 C22 110.2(8) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O10 C23 O11 125.9(8) . .
O10 C23 C24 116.6(9) . .
O11 C23 C24 117.5(8) . .
C23 C24 C26 113.7(9) . .
C23 C24 C27 106.4(8) . .
C26 C24 C27 108.9(10) . .
C23 C24 C25 109.3(8) . .
C26 C24 C25 110.7(10) . .
C27 C24 C25 107.6(11) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O4 2.240(4) .
Er1 O3 2.268(5) .
Er1 O5 2.285(5) .
Er1 O1 2.299(5) .
Er1 O2 2.332(5) .
Er1 O6 2.377(6) .
Er1 N1 2.580(6) .
Er1 N2 2.583(6) .
Er1 Fe2 3.3642(14) 2_655
Er1 Fe1 3.3668(11) .
Fe1 O1 1.930(4) .
Fe1 O4 1.940(5) .
Fe1 O9 1.978(6) .
Fe1 O7 2.065(5) .
Fe1 N6 2.109(7) .
Fe1 N3 2.112(6) .
Fe2 O5 1.946(5) 2_655
Fe2 O3 1.957(5) 2_655
Fe2 O10 1.958(5) .
Fe2 O8 2.033(5) .
Fe2 N3 2.110(7) .
Fe2 N6 2.125(6) .
Fe2 Er1 3.3641(14) 2_655
O1 C1 1.451(9) .
O2 C4 1.451(10) .
O2 H21 0.91(4) .
O3 C6 1.441(9) .
O3 Fe2 1.957(5) 2_655
O4 C7 1.462(9) .
O5 C10 1.411(9) .
O5 Fe2 1.946(5) 2_655
O6 C12 1.405(9) .
O6 H61 0.88(4) .
O7 C13 1.259(9) .
O8 C13 1.260(9) .
O9 C18 1.281(11) .
O10 C23 1.262(10) .
O11 C23 1.289(10) .
O12 C18 1.256(10) .
N1 C2 1.479(10) .
N1 C3 1.488(9) .
N1 C5 1.499(10) .
N2 C8 1.466(9) .
N2 C9 1.467(9) .
N2 C11 1.471(11) .
N3 N4 1.182(9) .
N4 N5B 1.209(16) .
N4 N5A 1.209(19) .
N6 N7 1.232(11) .
N7 N8 1.217(11) .
C1 C2 1.515(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.495(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.510(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.495(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.508(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.538(12) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.508(11) .
C14 C16B 1.37(2) .
C14 C17 1.453(13) .
C14 C15A 1.49(2) .
C14 C15B 1.75(2) .
C14 C16A 1.76(2) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.557(13) .
C19 C21 1.524(13) .
C19 C20 1.559(12) .
C19 C22 1.573(14) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.501(12) .
C24 C26 1.504(13) .
C24 C27 1.541(14) .
C24 C25 1.544(15) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
