#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:46:17 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345360.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_4345360
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 Fe4 Ho2 N16 O26'
_chemical_formula_weight         2008.94
_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                116.250(2)
_cell_angle_beta                 98.102(2)
_cell_angle_gamma                101.251(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3487(12)
_cell_length_b                   13.8221(14)
_cell_length_c                   13.9621(14)
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.41
_cell_volume                     2025.1(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0405
_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            22008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.776
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0413
_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)+(0.0330P)²+10.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6361
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02100_si_004.cif
_cod_data_source_block           sb450
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2025.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345360
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
Ho1 Ho 0.99420(2) 0.18994(2) 0.26151(2) 0.02353(9) Uani 1 1 d . . .
Fe1 Fe 0.80348(7) -0.06691(7) 0.10826(6) 0.02400(19) Uani 1 1 d . A .
Fe2 Fe 1.19219(7) 0.24823(7) 0.13623(6) 0.02414(19) Uani 1 1 d . . .
C1 C 1.0414(5) 0.0809(5) 0.4270(5) 0.0288(13) Uani 1 1 d . . .
H1A H 1.0006 0.1288 0.4755 0.035 Uiso 1 1 calc R . .
H1B H 1.0849 0.0527 0.4691 0.035 Uiso 1 1 calc R . .
C2 C 0.9552(5) -0.0182(5) 0.3251(5) 0.0299(13) Uani 1 1 d . . .
H2A H 0.9900 -0.0800 0.2917 0.036 Uiso 1 1 calc R . .
H2B H 0.8878 -0.0468 0.3463 0.036 Uiso 1 1 calc R . .
C3 C 1.1938(5) 0.2541(5) 0.4917(5) 0.0315(13) Uani 1 1 d . . .
H3A H 1.2670 0.2783 0.4762 0.038 Uiso 1 1 calc R . .
H3B H 1.2109 0.2405 0.5554 0.038 Uiso 1 1 calc R . .
C4 C 1.1366(6) 0.3463(5) 0.5212(5) 0.0334(14) Uani 1 1 d . . .
H4A H 1.0690 0.3272 0.5471 0.040 Uiso 1 1 calc R . .
H4B H 1.1903 0.4178 0.5820 0.040 Uiso 1 1 calc R . .
C5 C 1.1926(5) 0.0831(5) 0.3321(5) 0.0261(12) Uani 1 1 d . . .
H5A H 1.1455 0.0042 0.2820 0.031 Uiso 1 1 calc R . .
H5B H 1.2556 0.0825 0.3842 0.031 Uiso 1 1 calc R . .
C6 C 1.2423(5) 0.1332(5) 0.2649(5) 0.0266(12) Uani 1 1 d . . .
H6A H 1.3057 0.2027 0.3144 0.032 Uiso 1 1 calc R . .
H6B H 1.2732 0.0788 0.2102 0.032 Uiso 1 1 calc R . .
C7 C 0.7977(5) 0.2423(5) 0.1154(5) 0.0316(13) Uani 1 1 d . . .
H7A H 0.8483 0.2529 0.0697 0.038 Uiso 1 1 calc R . .
H7B H 0.7336 0.2732 0.1055 0.038 Uiso 1 1 calc R . .
C8 C 0.7512(5) 0.1180(5) 0.0770(5) 0.0311(13) Uani 1 1 d . . .
H8A H 0.6850 0.1049 0.1068 0.037 Uiso 1 1 calc R . .
H8B H 0.7252 0.0756 -0.0047 0.037 Uiso 1 1 calc R . .
C9 C 0.9413(5) 0.4139(5) 0.2602(5) 0.0316(14) Uani 1 1 d . . .
H9A H 0.9780 0.4567 0.3406 0.038 Uiso 1 1 calc R . .
H9B H 0.8972 0.4586 0.2414 0.038 Uiso 1 1 calc R . .
C10 C 1.0332(5) 0.3971(5) 0.1968(5) 0.0307(13) Uani 1 1 d . . .
H10A H 1.0019 0.3813 0.1204 0.037 Uiso 1 1 calc R . .
H10B H 1.0986 0.4664 0.2333 0.037 Uiso 1 1 calc R . .
C11 C 0.7834(5) 0.3183(5) 0.3055(5) 0.0335(14) Uani 1 1 d . . .
H11A H 0.7136 0.2532 0.2674 0.040 Uiso 1 1 calc R . .
H11B H 0.7605 0.3874 0.3206 0.040 Uiso 1 1 calc R . .
C12 C 0.8394(6) 0.3266(5) 0.4128(5) 0.0350(14) Uani 1 1 d . . .
H12A H 0.9039 0.3966 0.4553 0.042 Uiso 1 1 calc R . .
H12B H 0.7836 0.3292 0.4576 0.042 Uiso 1 1 calc R . .
C13 C 0.6430(6) -0.0163(6) 0.2576(6) 0.0425(16) Uani 1 1 d . A .
C14 C 0.5266(6) -0.0755(6) 0.2611(5) 0.055(2) Uani 1 1 d D . .
C15 C 0.4364(14) -0.054(2) 0.1887(18) 0.113(6) Uani 0.588(9) 1 d PDU A 1
H15A H 0.4298 0.0220 0.2313 0.169 Uiso 0.588(9) 1 calc PR A 1
H15B H 0.3622 -0.1095 0.1667 0.169 Uiso 0.588(9) 1 calc PR A 1
H15C H 0.4606 -0.0612 0.1226 0.169 Uiso 0.588(9) 1 calc PR A 1
C15' C 0.454(3) -0.160(3) 0.1409(13) 0.117(7) Uani 0.412(9) 1 d PDU A 2
H15D H 0.4245 -0.1193 0.1063 0.175 Uiso 0.412(9) 1 calc PR A 2
H15E H 0.3891 -0.2133 0.1426 0.175 Uiso 0.412(9) 1 calc PR A 2
H15F H 0.5010 -0.2023 0.0981 0.175 Uiso 0.412(9) 1 calc PR A 2
C16 C 0.528(3) -0.064(4) 0.3774(17) 0.092(6) Uani 0.283(16) 1 d PDU A 1
H16A H 0.5446 -0.1296 0.3796 0.138 Uiso 0.283(16) 1 calc PR A 1
H16B H 0.4532 -0.0600 0.3920 0.138 Uiso 0.283(16) 1 calc PR A 1
H16C H 0.5871 0.0047 0.4337 0.138 Uiso 0.283(16) 1 calc PR A 1
C16' C 0.4854(13) 0.0161(11) 0.3492(12) 0.097(5) Uani 0.717(16) 1 d PDU A 2
H16D H 0.5391 0.0490 0.4218 0.145 Uiso 0.717(16) 1 calc PR A 2
H16E H 0.4093 -0.0183 0.3519 0.145 Uiso 0.717(16) 1 calc PR A 2
H16F H 0.4817 0.0753 0.3293 0.145 Uiso 0.717(16) 1 calc PR A 2
C17 C 0.496(2) -0.2030(9) 0.1755(19) 0.083(8) Uani 0.44(2) 1 d PDU A 1
H17A H 0.5082 -0.2110 0.1047 0.124 Uiso 0.44(2) 1 calc PR A 1
H17B H 0.4160 -0.2399 0.1652 0.124 Uiso 0.44(2) 1 calc PR A 1
H17C H 0.5453 -0.2381 0.2026 0.124 Uiso 0.44(2) 1 calc PR A 1
C17' C 0.5559(18) -0.135(2) 0.329(2) 0.107(8) Uani 0.56(2) 1 d PDU A 2
H17D H 0.5651 -0.2083 0.2803 0.161 Uiso 0.56(2) 1 calc PR A 2
H17E H 0.4939 -0.1461 0.3635 0.161 Uiso 0.56(2) 1 calc PR A 2
H17F H 0.6272 -0.0880 0.3870 0.161 Uiso 0.56(2) 1 calc PR A 2
C18 C 0.7880(5) -0.3102(5) 0.0452(5) 0.0276(13) Uani 1 1 d . . .
C19 C 0.7770(7) -0.4019(6) 0.0799(6) 0.0442(17) Uani 1 1 d . . .
C20 C 0.8044(10) -0.3498(7) 0.2041(7) 0.079(3) Uani 1 1 d . . .
H20A H 0.7865 -0.4092 0.2246 0.119 Uiso 1 1 calc R . .
H20B H 0.7588 -0.2978 0.2328 0.119 Uiso 1 1 calc R . .
H20C H 0.8859 -0.3084 0.2357 0.119 Uiso 1 1 calc R . .
C21 C 0.6484(9) -0.4699(9) 0.0346(10) 0.098(4) Uani 1 1 d . . .
H21A H 0.6259 -0.5010 -0.0458 0.148 Uiso 1 1 calc R . .
H21B H 0.6024 -0.4201 0.0686 0.148 Uiso 1 1 calc R . .
H21C H 0.6356 -0.5316 0.0525 0.148 Uiso 1 1 calc R . .
C22 C 0.8454(9) -0.4792(7) 0.0282(7) 0.067(3) Uani 1 1 d . . .
H22A H 0.8220 -0.5114 -0.0523 0.100 Uiso 1 1 calc R . .
H22B H 0.8326 -0.5400 0.0473 0.100 Uiso 1 1 calc R . .
H22C H 0.9267 -0.4371 0.0556 0.100 Uiso 1 1 calc R . .
C23 C 1.3387(6) 0.4573(6) 0.3429(6) 0.0457(17) Uani 1 1 d . A .
C24 C 1.4387(6) 0.5536(7) 0.3588(6) 0.0532(19) Uani 1 1 d D . .
C25 C 1.5402(8) 0.5074(9) 0.3276(11) 0.107(4) Uani 1 1 d . A .
H25A H 1.5149 0.4437 0.2522 0.160 Uiso 1 1 calc R . .
H25B H 1.5683 0.4821 0.3792 0.160 Uiso 1 1 calc R . .
H25C H 1.6016 0.5669 0.3317 0.160 Uiso 1 1 calc R . .
C26 C 1.3779(16) 0.6059(16) 0.2965(17) 0.092(5) Uani 0.588(9) 1 d PDU A 1
H26A H 1.3228 0.6385 0.3348 0.138 Uiso 0.588(9) 1 calc PR A 1
H26B H 1.3378 0.5471 0.2207 0.138 Uiso 0.588(9) 1 calc PR A 1
H26C H 1.4349 0.6651 0.2949 0.138 Uiso 0.588(9) 1 calc PR A 1
C26' C 1.418(2) 0.568(2) 0.2538(15) 0.080(6) Uani 0.412(9) 1 d PDU A 2
H26D H 1.3449 0.5840 0.2428 0.120 Uiso 0.412(9) 1 calc PR A 2
H26E H 1.4167 0.4984 0.1892 0.120 Uiso 0.412(9) 1 calc PR A 2
H26F H 1.4800 0.6306 0.2633 0.120 Uiso 0.412(9) 1 calc PR A 2
C27 C 1.4692(8) 0.6525(7) 0.4743(8) 0.084(3) Uani 1 1 d . A .
H27A H 1.5497 0.6950 0.4945 0.126 Uiso 1 1 calc R . .
H27B H 1.4566 0.6248 0.5266 0.126 Uiso 1 1 calc R . .
H27C H 1.4211 0.7016 0.4766 0.126 Uiso 1 1 calc R . .
C28 C 0.8174(19) 0.2118(10) 0.6217(9) 0.080(3) Uani 0.588(9) 1 d PDU A 1
H28A H 0.7534 0.2335 0.5935 0.096 Uiso 0.588(9) 1 calc PRD A 1
H28B H 0.8866 0.2479 0.6079 0.096 Uiso 0.588(9) 1 calc PR A 1
C28' C 0.777(2) 0.1740(15) 0.6513(15) 0.080(3) Uani 0.412(9) 1 d PDU A 2
H28C H 0.7902 0.1564 0.7126 0.096 Uiso 0.412(9) 1 calc PR A 2
H28D H 0.6987 0.1820 0.6389 0.096 Uiso 0.412(9) 1 calc PR A 2
C29 C 0.8358(16) 0.2645(14) 0.7459(10) 0.078(3) Uani 0.588(9) 1 d PDU A 1
H29A H 0.7642 0.2409 0.7629 0.117 Uiso 0.588(9) 1 calc PR A 1
H29B H 0.8604 0.3468 0.7790 0.117 Uiso 0.588(9) 1 calc PR A 1
H29C H 0.8948 0.2400 0.7762 0.117 Uiso 0.588(9) 1 calc PR A 1
C29' C 0.866(2) 0.2776(19) 0.6728(19) 0.082(4) Uani 0.412(9) 1 d PDU A 2
H29D H 0.9387 0.2602 0.6655 0.123 Uiso 0.412(9) 1 calc PR A 2
H29E H 0.8760 0.3382 0.7477 0.123 Uiso 0.412(9) 1 calc PR A 2
H29F H 0.8418 0.3017 0.6191 0.123 Uiso 0.412(9) 1 calc PR A 2
O1 O 0.9208(3) 0.0168(3) 0.2475(3) 0.0264(9) Uani 1 1 d . . .
O2 O 1.1017(3) 0.3600(3) 0.4260(3) 0.0306(9) Uani 1 1 d . . .
H2 H 1.1694 0.3926 0.4206 0.037 Uiso 1 1 d R . .
O3 O 1.1557(3) 0.1585(3) 0.2097(3) 0.0247(8) Uani 1 1 d . . .
O4 O 0.8385(3) 0.0800(3) 0.1146(3) 0.0258(8) Uani 1 1 d . . .
O5 O 1.0703(4) 0.3056(3) 0.1945(3) 0.0293(9) Uani 1 1 d . . .
O6 O 0.8807(3) 0.2297(3) 0.3897(3) 0.0304(9) Uani 1 1 d . . .
H6 H 0.8203 0.1720 0.3671 0.036 Uiso 1 1 d R . .
O7 O 0.6646(4) -0.0560(4) 0.1638(3) 0.0362(10) Uani 1 1 d . . .
O8 O 0.7086(4) 0.0647(4) 0.3467(4) 0.0477(12) Uani 1 1 d . . .
O9 O 0.7884(3) -0.2135(3) 0.1154(3) 0.0291(9) Uani 1 1 d . . .
O10 O 1.2058(4) 0.3389(3) 0.0527(3) 0.0290(9) Uani 1 1 d . . .
O11 O 1.3247(4) 0.3647(3) 0.2548(3) 0.0359(10) Uani 1 1 d . . .
O12 O 1.2837(4) 0.4791(4) 0.4151(4) 0.0504(12) Uani 1 1 d . . .
O13 O 0.7939(7) 0.0928(6) 0.5549(6) 0.104(3) Uani 1 1 d D . .
H13 H 0.7570 0.0849 0.4987 0.125 Uiso 1 1 d RD A .
N1 N 1.1215(4) 0.1490(4) 0.3949(4) 0.0269(11) Uani 1 1 d . . .
N2 N 0.8625(4) 0.3045(4) 0.2331(4) 0.0277(11) Uani 1 1 d . . .
N3 N 0.9241(4) -0.1160(4) 0.0141(4) 0.0241(10) Uani 1 1 d . . .
N4 N 1.0057(5) -0.1348(4) 0.0542(4) 0.0308(11) Uani 1 1 d . A .
N5 N 1.0838(5) -0.1524(5) 0.0912(4) 0.0467(15) Uani 1 1 d . . .
N6 N 0.7021(4) -0.1569(4) -0.0540(4) 0.0248(10) Uani 1 1 d . . .
N7 N 0.5983(5) -0.1815(5) -0.0853(5) 0.0508(16) Uani 1 1 d . A .
N8 N 0.5037(7) -0.2028(10) -0.1163(7) 0.120(4) Uani 1 1 d . . .
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'
Ho Ho -0.2175 4.6783 '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
O3 Ho1 O4 109.89(13) . .
O3 Ho1 O1 96.78(13) . .
O4 Ho1 O1 67.61(13) . .
O3 Ho1 O5 67.43(13) . .
O4 Ho1 O5 96.55(14) . .
O1 Ho1 O5 153.19(13) . .
O3 Ho1 O6 152.92(13) . .
O4 Ho1 O6 92.55(14) . .
O1 Ho1 O6 77.47(13) . .
O5 Ho1 O6 126.42(13) . .
O3 Ho1 O2 91.63(13) . .
O4 Ho1 O2 153.46(13) . .
O1 Ho1 O2 126.68(13) . .
O5 Ho1 O2 77.05(14) . .
O6 Ho1 O2 72.06(14) . .
O3 Ho1 N2 133.21(13) . .
O4 Ho1 N2 67.69(14) . .
O1 Ho1 N2 121.39(14) . .
O5 Ho1 N2 66.60(14) . .
O6 Ho1 N2 68.73(14) . .
O2 Ho1 N2 86.35(14) . .
O3 Ho1 N1 68.06(13) . .
O4 Ho1 N1 133.00(14) . .
O1 Ho1 N1 66.19(14) . .
O5 Ho1 N1 121.85(15) . .
O6 Ho1 N1 85.66(14) . .
O2 Ho1 N1 68.80(14) . .
N2 Ho1 N1 149.02(14) . .
O3 Ho1 Fe1 102.18(10) . .
O4 Ho1 Fe1 34.05(9) . .
O1 Ho1 Fe1 33.96(9) . .
O5 Ho1 Fe1 125.38(10) . .
O6 Ho1 Fe1 87.82(10) . .
O2 Ho1 Fe1 156.82(9) . .
N2 Ho1 Fe1 97.18(11) . .
N1 Ho1 Fe1 99.02(11) . .
O3 Ho1 Fe2 33.98(9) . .
O4 Ho1 Fe2 101.41(9) . .
O1 Ho1 Fe2 125.13(10) . .
O5 Ho1 Fe2 33.98(9) . .
O6 Ho1 Fe2 156.65(10) . .
O2 Ho1 Fe2 87.66(9) . .
N2 Ho1 Fe2 99.27(10) . .
N1 Ho1 Fe2 97.92(10) . .
Fe1 Ho1 Fe2 114.13(2) . .
O1 Fe1 O4 81.70(15) . .
O1 Fe1 O7 100.04(17) . .
O4 Fe1 O7 96.35(17) . .
O1 Fe1 O9 91.21(16) . .
O4 Fe1 O9 172.28(17) . .
O7 Fe1 O9 87.86(17) . .
O1 Fe1 N6 169.76(17) . .
O4 Fe1 N6 96.06(17) . .
O7 Fe1 N6 90.12(18) . .
O9 Fe1 N6 90.40(17) . .
O1 Fe1 N3 92.93(17) . .
O4 Fe1 N3 91.55(16) . .
O7 Fe1 N3 165.65(18) . .
O9 Fe1 N3 85.74(16) . .
N6 Fe1 N3 77.11(17) . .
O1 Fe1 Ho1 41.31(11) . .
O4 Fe1 Ho1 40.90(11) . .
O7 Fe1 Ho1 105.88(13) . .
O9 Fe1 Ho1 131.62(12) . .
N6 Fe1 Ho1 134.41(13) . .
N3 Fe1 Ho1 87.92(13) . .
O5 Fe2 O3 81.08(15) . .
O5 Fe2 O11 99.24(18) . .
O3 Fe2 O11 96.73(17) . .
O5 Fe2 O10 92.50(16) . .
O3 Fe2 O10 171.80(17) . .
O11 Fe2 O10 89.29(17) . .
O5 Fe2 N6 168.80(18) . 2_755
O3 Fe2 N6 94.41(16) . 2_755
O11 Fe2 N6 91.43(18) . 2_755
O10 Fe2 N6 90.99(17) . 2_755
O5 Fe2 N3 92.73(18) . 2_755
O3 Fe2 N3 89.92(16) . 2_755
O11 Fe2 N3 167.06(18) . 2_755
O10 Fe2 N3 85.29(16) . 2_755
N6 Fe2 N3 76.96(18) 2_755 2_755
O5 Fe2 Ho1 41.31(11) . .
O3 Fe2 Ho1 40.46(11) . .
O11 Fe2 Ho1 106.33(13) . .
O10 Fe2 Ho1 132.28(12) . .
N6 Fe2 Ho1 131.99(13) 2_755 .
N3 Fe2 Ho1 85.91(12) 2_755 .
N1 C1 C2 110.6(4) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
O1 C2 C1 109.5(5) . .
O1 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
O1 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N1 C3 C4 111.6(5) . .
N1 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
O2 C4 C3 109.9(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 111.0(4) . .
N1 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
N1 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
O3 C6 C5 109.5(4) . .
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 111.1(5) . .
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O4 C8 C7 109.2(5) . .
O4 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
O4 C8 H8B 109.8 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
N2 C9 C10 111.2(5) . .
N2 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N2 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
O5 C10 C9 109.1(4) . .
O5 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
O5 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
N2 C11 C12 110.7(5) . .
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 109.2(5) . .
O6 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
O6 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
O8 C13 O7 126.4(6) . .
O8 C13 C14 118.0(6) . .
O7 C13 C14 115.7(6) . .
C13 C14 C17' 104.0(9) . .
C13 C14 C16 111.8(16) . .
C17' C14 C16 40.2(17) . .
C13 C14 C15 105.7(9) . .
C17' C14 C15 150.0(12) . .
C16 C14 C15 127.2(19) . .
C13 C14 C15' 109.3(13) . .
C17' C14 C15' 112.5(19) . .
C16 C14 C15' 135(2) . .
C15 C14 C15' 53.2(15) . .
C13 C14 C17 107.9(10) . .
C17' C14 C17 74.3(14) . .
C16 C14 C17 109(2) . .
C15 C14 C17 93.0(14) . .
C15' C14 C17 40.4(15) . .
C13 C14 C16' 107.1(8) . .
C17' C14 C16' 97.3(12) . .
C16 C14 C16' 57.1(18) . .
C15 C14 C16' 77.4(12) . .
C15' C14 C16' 124.4(17) . .
C17 C14 C16' 145.0(11) . .
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 . .
C14 C16 H16C 109.5 . .
C14 C16' H16D 109.5 . .
C14 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C14 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
C14 C17' H17D 109.5 . .
C14 C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C14 C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
O9 C18 O10 125.5(5) . 2_755
O9 C18 C19 117.7(5) . .
O10 C18 C19 116.8(5) 2_755 .
C22 C19 C20 113.8(7) . .
C22 C19 C18 111.1(5) . .
C20 C19 C18 110.5(6) . .
C22 C19 C21 108.7(8) . .
C20 C19 C21 107.1(8) . .
C18 C19 C21 105.2(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 129.6(7) . .
O12 C23 C24 117.4(7) . .
O11 C23 C24 112.9(6) . .
C27 C24 C23 111.1(7) . .
C27 C24 C25 113.5(7) . .
C23 C24 C25 109.3(7) . .
C27 C24 C26 97.9(11) . .
C23 C24 C26 101.5(9) . .
C25 C24 C26 122.5(11) . .
C27 C24 C26' 122.2(13) . .
C23 C24 C26' 108.3(11) . .
C25 C24 C26' 90.5(13) . .
C26 C24 C26' 33.1(12) . .
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 . .
C24 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 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O13 C28 C29 120.7(12) . .
O13 C28 H28A 107.1 . .
C29 C28 H28A 107.1 . .
O13 C28 H28B 107.1 . .
C29 C28 H28B 107.1 . .
H28A C28 H28B 106.8 . .
O13 C28' C29' 100.7(15) . .
O13 C28' H28C 111.6 . .
C29' C28' H28C 111.6 . .
O13 C28' H28D 111.6 . .
C29' C28' H28D 111.6 . .
H28C C28' H28D 109.4 . .
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 . .
C2 O1 Fe1 128.9(3) . .
C2 O1 Ho1 126.4(3) . .
Fe1 O1 Ho1 104.74(15) . .
C4 O2 Ho1 114.9(3) . .
C4 O2 H2 101.3 . .
Ho1 O2 H2 113.6 . .
C6 O3 Fe2 121.4(3) . .
C6 O3 Ho1 125.7(3) . .
Fe2 O3 Ho1 105.56(16) . .
C8 O4 Fe1 121.2(3) . .
C8 O4 Ho1 125.8(3) . .
Fe1 O4 Ho1 105.05(16) . .
C10 O5 Fe2 129.5(3) . .
C10 O5 Ho1 125.8(3) . .
Fe2 O5 Ho1 104.71(16) . .
C12 O6 Ho1 116.0(3) . .
C12 O6 H6 106.5 . .
Ho1 O6 H6 110.8 . .
C13 O7 Fe1 136.2(4) . .
C18 O9 Fe1 131.7(3) . .
C18 O10 Fe2 130.9(4) 2_755 .
C23 O11 Fe2 135.0(4) . .
C28' O13 C28 37.9(10) . .
C28' O13 H13 114.7 . .
C28 O13 H13 99.2 . .
C3 N1 C5 110.6(5) . .
C3 N1 C1 111.4(4) . .
C5 N1 C1 110.9(4) . .
C3 N1 Ho1 111.0(3) . .
C5 N1 Ho1 107.2(3) . .
C1 N1 Ho1 105.7(3) . .
C7 N2 C9 111.1(4) . .
C7 N2 C11 110.4(5) . .
C9 N2 C11 112.0(4) . .
C7 N2 Ho1 107.4(3) . .
C9 N2 Ho1 104.9(3) . .
C11 N2 Ho1 110.7(3) . .
N4 N3 Fe2 118.6(4) . 2_755
N4 N3 Fe1 118.5(4) . .
Fe2 N3 Fe1 98.64(19) 2_755 .
N5 N4 N3 179.2(6) . .
N7 N6 Fe1 127.7(4) . .
N7 N6 Fe2 126.3(4) . 2_755
Fe1 N6 Fe2 101.4(2) . 2_755
N8 N7 N6 177.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O3 2.271(4) .
Ho1 O4 2.282(4) .
Ho1 O1 2.297(4) .
Ho1 O5 2.301(4) .
Ho1 O6 2.368(4) .
Ho1 O2 2.389(4) .
Ho1 N2 2.586(5) .
Ho1 N1 2.592(5) .
Ho1 Fe1 3.3654(9) .
Ho1 Fe2 3.3719(8) .
Fe1 O1 1.944(4) .
Fe1 O4 1.951(4) .
Fe1 O7 1.984(4) .
Fe1 O9 2.047(4) .
Fe1 N6 2.085(5) .
Fe1 N3 2.136(5) .
Fe2 O5 1.949(4) .
Fe2 O3 1.956(4) .
Fe2 O11 1.965(4) .
Fe2 O10 2.056(4) .
Fe2 N6 2.097(5) 2_755
Fe2 N3 2.131(5) 2_755
C1 N1 1.482(7) .
C1 C2 1.522(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.416(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.467(7) .
C3 C4 1.503(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.444(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.481(7) .
C5 C6 1.519(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.420(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.480(7) .
C7 C8 1.510(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.420(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.481(7) .
C9 C10 1.527(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.415(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.481(7) .
C11 C12 1.503(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.446(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O8 1.260(8) .
C13 O7 1.268(8) .
C13 C14 1.529(10) .
C14 C17' 1.557(7) .
C14 C16 1.557(7) .
C14 C15 1.557(7) .
C14 C15' 1.557(7) .
C14 C17 1.557(7) .
C14 C16' 1.557(7) .
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 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
C18 O9 1.258(7) .
C18 O10 1.262(7) 2_755
C18 C19 1.536(8) .
C19 C22 1.490(10) .
C19 C20 1.508(10) .
C19 C21 1.554(12) .
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 1.253(9) .
C23 O11 1.282(8) .
C23 C24 1.538(10) .
C24 C27 1.513(11) .
C24 C25 1.544(12) .
C24 C26 1.557(7) .
C24 C26' 1.557(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 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 .
C28 O13 1.428(10) .
C28 C29 1.515(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28' O13 1.398(12) .
C28' C29' 1.507(12) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
O2 H2 0.8998 .
O6 H6 0.8786 .
O10 C18 1.262(7) 2_755
O13 H13 0.8001 .
N3 N4 1.213(7) .
N3 Fe2 2.131(5) 2_755
N4 N5 1.148(7) .
N6 N7 1.220(7) .
N6 Fe2 2.097(5) 2_755
N7 N8 1.118(9) .
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
O13 H13 O8 0.80 2.00 2.773(8) 163.1
O6 H6 O8 0.88 1.70 2.573(6) 169.9
O2 H2 O12 0.90 1.70 2.581(6) 166.5
