#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:13:39 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345071.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_4345071
loop_
_publ_author_name
'Botezat, Olga'
'van Leusen, Jan'
'Kravtsov, Victor Ch'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino
 Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1814
_journal_page_last               1822
_journal_paper_doi               10.1021/acs.inorgchem.6b02100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C58 H118 Er2 Fe4 N16 O26'
_chemical_formula_weight         2013.60
_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                116.184(2)
_cell_angle_beta                 98.375(2)
_cell_angle_gamma                101.348(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3460(14)
_cell_length_b                   13.8164(16)
_cell_length_c                   13.9592(16)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.41
_cell_volume                     2020.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20559
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  0.5261
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         4.009
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+14.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                6096
_reflns_number_total             6628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02100_si_003.cif
_cod_data_source_block           sb447
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345065--4345072.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345071
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 -0.00506(2) 0.19024(2) 0.26257(2) 0.02638(10) Uani 1 1 d . . .
Fe1 Fe 0.19162(8) 0.24823(7) 0.13667(7) 0.0267(2) Uani 1 1 d . A .
Fe2 Fe 0.19522(7) 0.06745(7) -0.10798(7) 0.0261(2) Uani 1 1 d . . .
C1 C 0.2425(5) 0.1339(5) 0.2658(5) 0.0289(13) Uani 1 1 d . . .
H1A H 0.3061 0.2037 0.3152 0.035 Uiso 1 1 calc R . .
H1B H 0.2730 0.0796 0.2109 0.035 Uiso 1 1 calc R . .
C2 C 0.1930(6) 0.0840(5) 0.3328(5) 0.0302(13) Uani 1 1 d . . .
H2A H 0.1452 0.0051 0.2826 0.036 Uiso 1 1 calc R . .
H2B H 0.2561 0.0832 0.3848 0.036 Uiso 1 1 calc R . .
C3 C 0.1960(6) 0.2553(5) 0.4934(5) 0.0343(14) Uani 1 1 d . . .
H3A H 0.2694 0.2800 0.4783 0.041 Uiso 1 1 calc R . .
H3B H 0.2131 0.2418 0.5572 0.041 Uiso 1 1 calc R . .
C4 C 0.1378(6) 0.3469(5) 0.5219(5) 0.0348(15) Uani 1 1 d . . .
H4A H 0.0699 0.3271 0.5469 0.042 Uiso 1 1 calc R . .
H4B H 0.1911 0.4189 0.5830 0.042 Uiso 1 1 calc R . .
C5 C 0.0427(6) 0.0812(5) 0.4274(5) 0.0309(14) Uani 1 1 d . . .
H5A H 0.0018 0.1289 0.4756 0.037 Uiso 1 1 calc R . .
H5B H 0.0866 0.0535 0.4698 0.037 Uiso 1 1 calc R . .
C6 C -0.0430(6) -0.0178(5) 0.3264(5) 0.0319(14) Uani 1 1 d . . .
H6A H -0.0081 -0.0795 0.2936 0.038 Uiso 1 1 calc R . .
H6B H -0.1104 -0.0463 0.3476 0.038 Uiso 1 1 calc R . .
C7 C -0.2158(6) 0.3176(6) 0.3058(5) 0.0376(15) Uani 1 1 d . . .
H7A H -0.2859 0.2524 0.2669 0.045 Uiso 1 1 calc R . .
H7B H -0.2383 0.3869 0.3216 0.045 Uiso 1 1 calc R . .
C8 C -0.1594(6) 0.3246(6) 0.4135(5) 0.0361(15) Uani 1 1 d . . .
H8A H -0.0949 0.3949 0.4571 0.043 Uiso 1 1 calc R . .
H8B H -0.2154 0.3260 0.4577 0.043 Uiso 1 1 calc R . .
C9 C -0.2027(6) 0.2421(5) 0.1159(5) 0.0340(14) Uani 1 1 d . . .
H9A H -0.1529 0.2536 0.0700 0.041 Uiso 1 1 calc R . .
H9B H -0.2677 0.2720 0.1064 0.041 Uiso 1 1 calc R . .
C10 C -0.2476(6) 0.1177(5) 0.0774(5) 0.0349(15) Uani 1 1 d . . .
H10A H -0.3141 0.1036 0.1066 0.042 Uiso 1 1 calc R . .
H10B H -0.2735 0.0752 -0.0044 0.042 Uiso 1 1 calc R . .
C11 C -0.0583(6) 0.4138(5) 0.2612(5) 0.0354(15) Uani 1 1 d . . .
H11A H -0.0217 0.4571 0.3419 0.042 Uiso 1 1 calc R . .
H11B H -0.1027 0.4579 0.2417 0.042 Uiso 1 1 calc R . .
C12 C 0.0343(6) 0.3980(5) 0.1989(5) 0.0331(14) Uani 1 1 d . . .
H12A H 0.0036 0.3835 0.1227 0.040 Uiso 1 1 calc R . .
H12B H 0.1002 0.4674 0.2368 0.040 Uiso 1 1 calc R . .
C13 C 0.3373(7) 0.4572(6) 0.3436(7) 0.0500(19) Uani 1 1 d . A .
C14 C 0.4370(7) 0.5551(7) 0.3597(7) 0.060(2) Uani 1 1 d D . .
C15 C 0.368(3) 0.613(3) 0.306(3) 0.119(14) Uani 0.525(8) 1 d PDU A 1
H15A H 0.3134 0.6399 0.3483 0.178 Uiso 0.525(8) 1 calc PR A 1
H15B H 0.3264 0.5575 0.2293 0.178 Uiso 0.525(8) 1 calc PR A 1
H15C H 0.4216 0.6765 0.3079 0.178 Uiso 0.525(8) 1 calc PR A 1
C15' C 0.412(4) 0.574(4) 0.255(3) 0.113(14) Uani 0.475(8) 1 d PDU A 2
H15D H 0.3464 0.6043 0.2557 0.170 Uiso 0.475(8) 1 calc PR A 2
H15E H 0.3939 0.5016 0.1874 0.170 Uiso 0.475(8) 1 calc PR A 2
H15F H 0.4793 0.6272 0.2583 0.170 Uiso 0.475(8) 1 calc PR A 2
C16 C 0.5379(9) 0.5073(11) 0.3223(13) 0.126(6) Uani 1 1 d . A .
H16A H 0.5719 0.4854 0.3747 0.189 Uiso 1 1 calc R . .
H16B H 0.5962 0.5655 0.3206 0.189 Uiso 1 1 calc R . .
H16C H 0.5084 0.4413 0.2483 0.189 Uiso 1 1 calc R . .
C17 C 0.4690(9) 0.6538(8) 0.4763(8) 0.090(4) Uani 1 1 d . A .
H17A H 0.4338 0.7114 0.4760 0.135 Uiso 1 1 calc R . .
H17B H 0.5525 0.6863 0.5025 0.135 Uiso 1 1 calc R . .
H17C H 0.4414 0.6275 0.5255 0.135 Uiso 1 1 calc R . .
C18 C 0.2116(5) 0.3112(5) -0.0439(5) 0.0308(14) Uani 1 1 d . A .
C19 C 0.2230(7) 0.4027(6) -0.0789(6) 0.0462(18) Uani 1 1 d . . .
C20 C 0.1963(12) 0.3521(8) -0.2023(7) 0.090(4) Uani 1 1 d . . .
H20A H 0.1145 0.3113 -0.2348 0.135 Uiso 1 1 calc R . .
H20B H 0.2413 0.2996 -0.2310 0.135 Uiso 1 1 calc R . .
H20C H 0.2157 0.4122 -0.2217 0.135 Uiso 1 1 calc R . .
C21 C 0.3512(10) 0.4712(10) -0.0318(11) 0.102(4) Uani 1 1 d . . .
H21A H 0.3654 0.5298 -0.0538 0.154 Uiso 1 1 calc R . .
H21B H 0.3979 0.4207 -0.0609 0.154 Uiso 1 1 calc R . .
H21C H 0.3715 0.5065 0.0491 0.154 Uiso 1 1 calc R . .
C22 C 0.1547(9) 0.4800(8) -0.0276(7) 0.067(3) Uani 1 1 d . . .
H22A H 0.0732 0.4376 -0.0549 0.101 Uiso 1 1 calc R . .
H22B H 0.1672 0.5405 -0.0472 0.101 Uiso 1 1 calc R . .
H22C H 0.1787 0.5128 0.0530 0.101 Uiso 1 1 calc R . .
C23 C 0.3560(6) 0.0181(7) -0.2564(6) 0.0447(17) Uani 1 1 d . A .
C24 C 0.4731(6) 0.0777(7) -0.2587(6) 0.055(2) Uani 1 1 d D . .
C25 C 0.476(2) 0.063(2) -0.3742(11) 0.112(5) Uani 0.525(8) 1 d PDU A 1
H25A H 0.4250 -0.0113 -0.4310 0.168 Uiso 0.525(8) 1 calc PR A 1
H25B H 0.5539 0.0697 -0.3818 0.168 Uiso 0.525(8) 1 calc PR A 1
H25C H 0.4492 0.1219 -0.3832 0.168 Uiso 0.525(8) 1 calc PR A 1
C25' C 0.4448(19) 0.142(2) -0.320(2) 0.105(5) Uani 0.475(8) 1 d PDU A 2
H25D H 0.3812 0.0924 -0.3866 0.157 Uiso 0.475(8) 1 calc PR A 2
H25E H 0.5122 0.1677 -0.3420 0.157 Uiso 0.475(8) 1 calc PR A 2
H25F H 0.4230 0.2078 -0.2716 0.157 Uiso 0.475(8) 1 calc PR A 2
C26 C 0.507(2) 0.2029(9) -0.1703(19) 0.111(6) Uani 0.525(8) 1 d PDU A 1
H26A H 0.4587 0.2408 -0.1945 0.167 Uiso 0.525(8) 1 calc PR A 1
H26B H 0.5873 0.2389 -0.1600 0.167 Uiso 0.525(8) 1 calc PR A 1
H26C H 0.4953 0.2086 -0.1002 0.167 Uiso 0.525(8) 1 calc PR A 1
C26' C 0.555(2) 0.150(3) -0.1415(11) 0.114(5) Uani 0.475(8) 1 d PDU A 2
H26D H 0.5174 0.1996 -0.0925 0.172 Uiso 0.475(8) 1 calc PR A 2
H26E H 0.6249 0.1951 -0.1443 0.172 Uiso 0.475(8) 1 calc PR A 2
H26F H 0.5744 0.1000 -0.1132 0.172 Uiso 0.475(8) 1 calc PR A 2
C27 C 0.5588(16) 0.037(2) -0.205(2) 0.108(5) Uani 0.525(8) 1 d PDU A 1
H27A H 0.5496 0.0530 -0.1314 0.162 Uiso 0.525(8) 1 calc PR A 1
H27B H 0.6371 0.0765 -0.1981 0.162 Uiso 0.525(8) 1 calc PR A 1
H27C H 0.5442 -0.0444 -0.2513 0.162 Uiso 0.525(8) 1 calc PR A 1
C27' C 0.515(2) -0.0142(15) -0.342(2) 0.102(5) Uani 0.475(8) 1 d PDU A 2
H27D H 0.5305 -0.0648 -0.3134 0.153 Uiso 0.475(8) 1 calc PR A 2
H27E H 0.5858 0.0212 -0.3533 0.153 Uiso 0.475(8) 1 calc PR A 2
H27F H 0.4563 -0.0577 -0.4129 0.153 Uiso 0.475(8) 1 calc PR A 2
C28 C 0.816(3) 0.2047(13) 0.6170(15) 0.099(7) Uani 0.525(8) 1 d PDU A 1
H28A H 0.7530 0.2265 0.5876 0.119 Uiso 0.525(8) 1 calc PR A 1
H28B H 0.8860 0.2394 0.6027 0.119 Uiso 0.525(8) 1 calc PR A 1
C29 C 0.8357(18) 0.2618(16) 0.7435(13) 0.073(4) Uani 0.525(8) 1 d PDU A 1
H29A H 0.7772 0.2190 0.7619 0.110 Uiso 0.525(8) 1 calc PR A 1
H29B H 0.8306 0.3390 0.7710 0.110 Uiso 0.525(8) 1 calc PR A 1
H29C H 0.9118 0.2639 0.7780 0.110 Uiso 0.525(8) 1 calc PR A 1
C28' C 0.776(3) 0.1705(17) 0.6447(18) 0.101(7) Uani 0.475(8) 1 d PDU A 2
H28C H 0.7881 0.1533 0.7065 0.122 Uiso 0.475(8) 1 calc PR A 2
H28D H 0.6971 0.1770 0.6303 0.122 Uiso 0.475(8) 1 calc PR A 2
C29' C 0.863(2) 0.275(2) 0.669(2) 0.089(5) Uani 0.475(8) 1 d PDU A 2
H29D H 0.9342 0.2575 0.6550 0.134 Uiso 0.475(8) 1 calc PR A 2
H29E H 0.8775 0.3315 0.7467 0.134 Uiso 0.475(8) 1 calc PR A 2
H29F H 0.8349 0.3044 0.6212 0.134 Uiso 0.475(8) 1 calc PR A 2
N1 N 0.1228(5) 0.1498(4) 0.3957(4) 0.0295(11) Uani 1 1 d . . .
N6 N 0.0750(4) 0.1157(4) -0.0143(4) 0.0243(10) Uani 1 1 d . . .
N2 N -0.1364(5) 0.3046(4) 0.2342(4) 0.0321(12) Uani 1 1 d . . .
N3 N 0.2973(4) 0.1577(4) 0.0551(4) 0.0275(11) Uani 1 1 d . . .
N4 N 0.4011(6) 0.1812(6) 0.0870(5) 0.0535(17) Uani 1 1 d . . .
N7 N -0.0074(5) 0.1337(4) -0.0541(4) 0.0338(12) Uani 1 1 d . . .
N8 N -0.0857(6) 0.1505(6) -0.0917(5) 0.0501(16) Uani 1 1 d . . .
N5 N 0.4950(8) 0.2005(11) 0.1174(8) 0.124(5) Uani 1 1 d . . .
O1 O 0.1551(4) 0.1587(3) 0.2107(3) 0.0279(9) Uani 1 1 d . . .
O2 O 0.1033(4) 0.3600(3) 0.4266(3) 0.0332(10) Uani 1 1 d . . .
H2 H 0.1221 0.4311 0.4288 0.040 Uiso 1 1 d R . .
O3 O -0.0780(4) 0.0166(3) 0.2475(3) 0.0279(9) Uani 1 1 d . . .
O4 O -0.1178(4) 0.2281(4) 0.3893(3) 0.0326(10) Uani 1 1 d . . .
H4 H -0.1849 0.1695 0.3742 0.039 Uiso 1 1 d R . .
O5 O -0.1601(4) 0.0802(3) 0.1154(3) 0.0282(9) Uani 1 1 d . . .
O6 O 0.0705(4) 0.3058(3) 0.1955(3) 0.0315(10) Uani 1 1 d . . .
O7 O 0.3250(4) 0.3651(4) 0.2557(4) 0.0413(11) Uani 1 1 d . . .
O8 O 0.2842(5) 0.4811(5) 0.4170(5) 0.0563(14) Uani 1 1 d . . .
O9 O 0.2052(4) 0.3396(3) 0.0536(3) 0.0316(10) Uani 1 1 d . . .
O10 O 0.2105(4) 0.2143(3) -0.1146(3) 0.0317(10) Uani 1 1 d . . .
O11 O 0.3348(4) 0.0576(4) -0.1622(4) 0.0393(11) Uani 1 1 d . . .
O12 O 0.2904(4) -0.0632(4) -0.3462(4) 0.0489(12) Uani 1 1 d . . .
O13 O 0.7930(9) 0.0943(8) 0.5560(7) 0.116(3) Uani 1 1 d D . .
H13 H 0.7859 0.0775 0.4893 0.140 Uiso 1 1 d R A .
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
O1 Er1 O5 109.37(14) . .
O1 Er1 O3 96.32(14) . .
O5 Er1 O3 67.57(14) . .
O1 Er1 O6 67.52(14) . .
O5 Er1 O6 96.28(15) . .
O3 Er1 O6 152.76(14) . .
O1 Er1 O4 153.05(14) . .
O5 Er1 O4 92.65(15) . .
O3 Er1 O4 77.44(14) . .
O6 Er1 O4 126.81(14) . .
O1 Er1 O2 91.70(14) . .
O5 Er1 O2 153.78(14) . .
O3 Er1 O2 126.96(14) . .
O6 Er1 O2 77.07(14) . .
O4 Er1 O2 72.53(15) . .
O1 Er1 N2 133.20(15) . .
O5 Er1 N2 67.95(15) . .
O3 Er1 N2 121.66(16) . .
O6 Er1 N2 66.51(16) . .
O4 Er1 N2 68.94(15) . .
O2 Er1 N2 86.33(15) . .
O1 Er1 N1 68.05(14) . .
O5 Er1 N1 133.04(15) . .
O3 Er1 N1 66.29(15) . .
O6 Er1 N1 121.83(16) . .
O4 Er1 N1 85.66(15) . .
O2 Er1 N1 68.74(15) . .
N2 Er1 N1 149.01(15) . .
O1 Er1 Fe2 101.58(10) . 2
O5 Er1 Fe2 34.09(10) . 2
O3 Er1 Fe2 33.87(10) . 2
O6 Er1 Fe2 125.07(11) . 2
O4 Er1 Fe2 87.84(11) . 2
O2 Er1 Fe2 157.22(10) . 2
N2 Er1 Fe2 97.51(12) . 2
N1 Er1 Fe2 99.02(11) . 2
O1 Er1 Fe1 34.07(9) . .
O5 Er1 Fe1 100.89(10) . .
O3 Er1 Fe1 124.67(10) . .
O6 Er1 Fe1 33.99(10) . .
O4 Er1 Fe1 157.20(11) . .
O2 Er1 Fe1 87.75(10) . .
N2 Er1 Fe1 99.17(11) . .
N1 Er1 Fe1 97.97(11) . .
Fe2 Er1 Fe1 113.56(2) 2 .
O6 Fe1 O1 80.81(16) . .
O6 Fe1 O7 99.0(2) . .
O1 Fe1 O7 96.66(18) . .
O6 Fe1 O9 92.52(16) . .
O1 Fe1 O9 171.78(18) . .
O7 Fe1 O9 89.09(18) . .
O6 Fe1 N3 169.23(19) . .
O1 Fe1 N3 94.68(17) . .
O7 Fe1 N3 91.2(2) . .
O9 Fe1 N3 91.06(17) . .
O6 Fe1 N6 93.19(19) . .
O1 Fe1 N6 90.17(17) . .
O7 Fe1 N6 166.82(19) . .
O9 Fe1 N6 85.38(17) . .
N3 Fe1 N6 76.97(19) . .
O6 Fe1 Er1 41.31(11) . .
O1 Fe1 Er1 40.19(12) . .
O7 Fe1 Er1 106.12(14) . .
O9 Fe1 Er1 132.37(13) . .
N3 Fe1 Er1 132.12(13) . .
N6 Fe1 Er1 86.36(12) . .
O3 Fe2 O5 81.38(16) 2 2
O3 Fe2 O11 100.22(18) 2 .
O5 Fe2 O11 96.19(18) 2 .
O3 Fe2 O10 91.44(17) 2 .
O5 Fe2 O10 172.26(18) 2 .
O11 Fe2 O10 87.86(18) . .
O3 Fe2 N3 169.86(18) 2 .
O5 Fe2 N3 96.27(18) 2 .
O11 Fe2 N3 89.82(19) . .
O10 Fe2 N3 90.32(18) . .
O3 Fe2 N6 93.13(18) 2 .
O5 Fe2 N6 91.70(17) 2 .
O11 Fe2 N6 165.36(19) . .
O10 Fe2 N6 85.81(17) . .
N3 Fe2 N6 77.04(19) . .
O3 Fe2 Er1 41.25(11) 2 2
O5 Fe2 Er1 40.63(12) 2 2
O11 Fe2 Er1 105.82(14) . 2
O10 Fe2 Er1 131.83(13) . 2
N3 Fe2 Er1 134.40(13) . 2
N6 Fe2 Er1 88.17(13) . 2
O1 C1 C2 109.0(5) . .
O1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
O1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N1 C2 C1 111.0(5) . .
N1 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N1 C3 C4 110.9(5) . .
N1 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.0 . .
O2 C4 C3 109.8(5) . .
O2 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
O2 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
N1 C5 C6 110.9(5) . .
N1 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.0 . .
O3 C6 C5 109.4(5) . .
O3 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
O3 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 110.4(5) . .
N2 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
O4 C8 C7 109.1(5) . .
O4 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
O4 C8 H8B 109.9 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
N2 C9 C10 110.9(5) . .
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(5) . .
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 111.4(5) . .
N2 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O6 C12 C11 109.1(5) . .
O6 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
O6 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
O8 C13 O7 131.9(7) . .
O8 C13 C14 115.8(7) . .
O7 C13 C14 112.3(7) . .
C17 C14 C13 111.2(7) . .
C17 C14 C16 115.3(9) . .
C13 C14 C16 108.8(8) . .
C17 C14 C15' 120.7(18) . .
C13 C14 C15' 108.4(17) . .
C16 C14 C15' 90.6(17) . .
C17 C14 C15 94.2(17) . .
C13 C14 C15 99.9(16) . .
C16 C14 C15 126.0(15) . .
C15' C14 C15 36.2(18) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
C14 C15' H15D 109.5 . .
C14 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C14 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 . .
O9 C18 O10 125.5(5) . .
O9 C18 C19 117.1(5) . .
O10 C18 C19 117.4(5) . .
C22 C19 C20 113.6(7) . .
C22 C19 C18 110.9(6) . .
C20 C19 C18 111.3(6) . .
C22 C19 C21 108.3(8) . .
C20 C19 C21 107.2(8) . .
C18 C19 C21 105.1(6) . .
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 . .
O12 C23 O11 126.8(7) . .
O12 C23 C24 117.9(6) . .
O11 C23 C24 115.3(7) . .
C23 C24 C25 112.6(10) . .
C23 C24 C26' 111.4(11) . .
C25 C24 C26' 135.5(15) . .
C23 C24 C27 104.7(10) . .
C25 C24 C27 117.9(15) . .
C26' C24 C27 55.2(15) . .
C23 C24 C25' 103.8(10) . .
C25 C24 C25' 45.6(13) . .
C26' C24 C25' 116.0(18) . .
C27 C24 C25' 151.2(13) . .
C23 C24 C26 108.4(11) . .
C25 C24 C26 111.9(16) . .
C26' C24 C26 45.5(14) . .
C27 C24 C26 100.4(15) . .
C25' C24 C26 73.6(16) . .
C23 C24 C27' 106.6(10) . .
C25 C24 C27' 56.8(14) . .
C26' C24 C27' 115.4(17) . .
C27 C24 C27' 66.0(15) . .
C25' C24 C27' 102.4(15) . .
C26 C24 C27' 144.7(14) . .
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 C25' H25D 109.5 . .
C24 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C24 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 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 C26' H26D 109.5 . .
C24 C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
C24 C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
C24 C27' H27D 109.5 . .
C24 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C24 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
O13 C28 C29 121.8(16) . .
O13 C28 H28A 106.9 . .
C29 C28 H28A 106.9 . .
O13 C28 H28B 106.9 . .
C29 C28 H28B 106.9 . .
H28A C28 H28B 106.7 . .
O13 C28' C29' 102.3(17) . .
O13 C28' H28C 111.3 . .
C29' C28' H28C 111.3 . .
O13 C28' H28D 111.3 . .
C29' C28' H28D 111.3 . .
H28C C28' H28D 109.2 . .
C28' C29' H29D 109.5 . .
C28' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C28' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C3 N1 C2 110.8(5) . .
C3 N1 C5 111.3(4) . .
C2 N1 C5 110.6(5) . .
C3 N1 Er1 111.2(4) . .
C2 N1 Er1 107.1(3) . .
C5 N1 Er1 105.6(4) . .
N7 N6 Fe1 118.7(4) . .
N7 N6 Fe2 119.0(4) . .
Fe1 N6 Fe2 98.7(2) . .
C11 N2 C7 112.2(5) . .
C11 N2 C9 111.1(5) . .
C7 N2 C9 109.8(5) . .
C11 N2 Er1 105.2(4) . .
C7 N2 Er1 110.8(4) . .
C9 N2 Er1 107.6(3) . .
N4 N3 Fe2 127.8(4) . .
N4 N3 Fe1 126.8(4) . .
Fe2 N3 Fe1 101.3(2) . .
N5 N4 N3 177.9(11) . .
N8 N7 N6 179.8(7) . .
C1 O1 Fe1 120.9(3) . .
C1 O1 Er1 126.0(3) . .
Fe1 O1 Er1 105.75(17) . .
C4 O2 Er1 115.1(3) . .
C4 O2 H2 122.5 . .
Er1 O2 H2 122.4 . .
C6 O3 Fe2 129.2(4) . 2
C6 O3 Er1 126.0(4) . .
Fe2 O3 Er1 104.88(16) 2 .
C8 O4 Er1 116.4(3) . .
C8 O4 H4 103.4 . .
Er1 O4 H4 118.3 . .
C10 O5 Fe2 121.0(4) . 2
C10 O5 Er1 125.9(3) . .
Fe2 O5 Er1 105.27(17) 2 .
C12 O6 Fe1 129.5(4) . .
C12 O6 Er1 125.8(3) . .
Fe1 O6 Er1 104.69(16) . .
C13 O7 Fe1 133.9(5) . .
C18 O9 Fe1 130.9(4) . .
C18 O10 Fe2 131.8(4) . .
C23 O11 Fe2 135.7(5) . .
C28' O13 C28 38.5(12) . .
C28' O13 H13 138.7 . .
C28 O13 H13 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.258(4) .
Er1 O5 2.269(4) .
Er1 O3 2.293(4) .
Er1 O6 2.299(4) .
Er1 O4 2.351(4) .
Er1 O2 2.380(4) .
Er1 N2 2.579(5) .
Er1 N1 2.581(5) .
Er1 Fe2 3.3614(10) 2
Er1 Fe1 3.3685(9) .
Fe1 O6 1.947(4) .
Fe1 O1 1.961(4) .
Fe1 O7 1.967(5) .
Fe1 O9 2.058(4) .
Fe1 N3 2.093(5) .
Fe1 N6 2.131(5) .
Fe2 O3 1.938(4) 2
Fe2 O5 1.953(4) 2
Fe2 O11 1.986(4) .
Fe2 O10 2.045(4) .
Fe2 N3 2.090(5) .
Fe2 N6 2.131(5) .
Fe2 Er1 3.3614(9) 2
C1 O1 1.417(7) .
C1 C2 1.516(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.475(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.473(8) .
C3 C4 1.507(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.435(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.483(7) .
C5 C6 1.507(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.425(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.479(8) .
C7 C8 1.514(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.441(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.488(8) .
C9 C10 1.508(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.418(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.473(8) .
C11 C12 1.527(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.415(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O8 1.254(9) .
C13 O7 1.281(9) .
C13 C14 1.546(11) .
C14 C17 1.518(12) .
C14 C16 1.570(14) .
C14 C15' 1.588(17) .
C14 C15 1.589(17) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O9 1.258(7) .
C18 O10 1.261(7) .
C18 C19 1.533(8) .
C19 C22 1.491(10) .
C19 C20 1.498(11) .
C19 C21 1.546(13) .
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 O12 1.262(9) .
C23 O11 1.272(8) .
C23 C24 1.530(10) .
C24 C25 1.5399(11) .
C24 C26' 1.5399(11) .
C24 C27 1.5400(10) .
C24 C25' 1.5400(11) .
C24 C26 1.5401(11) .
C24 C27' 1.5401(11) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26' H26D 0.9800 .
C26' H26E 0.9800 .
C26' H26F 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28 O13 1.321(15) .
C28 C29 1.540(16) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C28' O13 1.306(15) .
C28' C29' 1.486(18) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
N6 N7 1.210(7) .
N3 N4 1.220(8) .
N4 N5 1.109(10) .
N7 N8 1.145(8) .
O2 H2 0.9500 .
O3 Fe2 1.938(4) 2
O4 H4 0.9600 .
O5 Fe2 1.953(4) 2
O13 H13 0.8400 .
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
O2 H2 O8 0.95 2.04 2.572(7) 113.7 .
O4 H4 O12 0.96 1.61 2.570(7) 174.7 2
O13 H13 O12 0.84 1.99 2.767(9) 154.2 2_655
