#------------------------------------------------------------------------------
#$Date: 2016-01-06 05:58:20 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118301.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_7118301
loop_
_publ_author_name
'Kühne, Irina A'
'Mereacre, Valeriu'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Nine members of a family of nine-membered cyclic coordination clusters;
 Fe6Ln3 wheels (Ln = Gd to Lu and Y).
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1021
_journal_page_last               1024
_journal_paper_doi               10.1039/c5cc08887a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C99 H99 Fe6 N6 O39 Y3, 2(H2 O), 9(C H4 O)'
_chemical_formula_sum            'C108 H139 Fe6 N6 O50 Y3'
_chemical_formula_weight         2923.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.552(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.172(4)
_cell_length_b                   25.835(3)
_cell_length_c                   20.884(3)
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      1.58
_cell_volume                     12805(3)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.965
_diffrn_reflns_theta_max         21.965
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             6008
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4379
_reflns_number_total             7807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           ik1798_sq
_cod_database_code               7118301
_shelx_shelxl_version_number     2014/7
_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_min   0.692
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.27462(6) 0.7500 0.0509(4) Uani 1 2 d S T P . .
Y2 Y 0.33640(4) 0.57184(4) 0.73109(7) 0.0456(3) Uani 1 1 d . . . . .
Fe1 Fe 0.39169(6) 0.33306(6) 0.73819(10) 0.0473(4) Uani 1 1 d . . . . .
Fe2 Fe 0.32955(6) 0.44064(6) 0.72824(9) 0.0455(4) Uani 1 1 d . . . . .
Fe3 Fe 0.44148(6) 0.63944(6) 0.74514(9) 0.0463(4) Uani 1 1 d . . . . .
O1 O 0.4731(3) 0.3274(3) 0.8075(4) 0.0508(18) Uani 1 1 d . . . . .
C1 C 0.5034(4) 0.3511(5) 0.8826(7) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.4960 0.3325 0.9167 0.097 Uiso 1 1 calc R U . . .
H1B H 0.4914 0.3872 0.8773 0.097 Uiso 1 1 calc R U . . .
H1C H 0.5438 0.3499 0.9060 0.097 Uiso 1 1 calc R U . . .
O2 O 0.3956(3) 0.4104(2) 0.7375(4) 0.0426(17) Uani 1 1 d D . . . .
C2A C 0.4189(7) 0.4303(6) 0.6999(10) 0.045(4) Uiso 0.66 1 d D . P A 1
H2A1 H 0.4511 0.4090 0.7131 0.068 Uiso 0.66 1 calc R U P A 1
H2A2 H 0.3904 0.4299 0.6428 0.068 Uiso 0.66 1 calc R U P A 1
H2A3 H 0.4315 0.4659 0.7174 0.068 Uiso 0.66 1 calc R U P A 1
C2B C 0.4374(11) 0.4395(11) 0.743(2) 0.049(8) Uiso 0.34 1 d D . P A 2
H2B1 H 0.4657 0.4164 0.7469 0.073 Uiso 0.34 1 calc R U P A 2
H2B2 H 0.4209 0.4612 0.6959 0.073 Uiso 0.34 1 calc R U P A 2
H2B3 H 0.4554 0.4616 0.7897 0.073 Uiso 0.34 1 calc R U P A 2
O3 O 0.3212(2) 0.4988(2) 0.6623(4) 0.0431(16) Uani 1 1 d . . . . .
C3 C 0.2857(5) 0.4919(5) 0.5785(7) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.2462 0.4961 0.5589 0.097 Uiso 1 1 calc R U . . .
H3B H 0.2914 0.4571 0.5654 0.097 Uiso 1 1 calc R U . . .
H3C H 0.2954 0.5178 0.5537 0.097 Uiso 1 1 calc R U . . .
O4 O 0.4293(3) 0.5892(3) 0.8035(4) 0.0482(18) Uani 1 1 d . . . . .
C4 C 0.4735(5) 0.5768(5) 0.8842(7) 0.077(4) Uani 1 1 d . . . . .
H4A H 0.4693 0.5980 0.9193 0.115 Uiso 1 1 calc R U . . .
H4B H 0.5102 0.5838 0.8943 0.115 Uiso 1 1 calc DR U . . .
H4C H 0.4712 0.5401 0.8939 0.115 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.5955(4) 0.7500 0.048(3) Uani 1 2 d DS T P . .
C5 C 0.5111(8) 0.5449(6) 0.7732(10) 0.045(5) Uiso 0.5 1 d D . P B -1
H5A H 0.5415 0.5322 0.7704 0.068 Uiso 0.5 1 calc R U P B -1
H5B H 0.5225 0.5420 0.8275 0.068 Uiso 0.5 1 calc DR U P B -1
H5C H 0.4771 0.5241 0.7385 0.068 Uiso 0.5 1 calc R U P B -1
O6 O 0.4087(3) 0.3103(3) 0.6611(4) 0.0480(18) Uani 1 1 d . . . . .
C6 C 0.3712(4) 0.2900(4) 0.5895(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.3910(5) 0.2544(4) 0.5603(7) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.3557(6) 0.2330(5) 0.4848(8) 0.073(4) Uani 1 1 d . . . . .
H8 H 0.3697 0.2086 0.4659 0.088 Uiso 1 1 calc R U . . .
C9 C 0.2998(5) 0.2485(5) 0.4386(7) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.2753 0.2352 0.3867 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2798(5) 0.2817(5) 0.4657(8) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.2412 0.2912 0.4333 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3149(4) 0.3026(4) 0.5409(7) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.2872(5) 0.3393(4) 0.5661(8) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.2511 0.3533 0.5275 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3119(3) 0.3515(3) 0.6383(6) 0.046(2) Uani 1 1 d . . . . .
O7 O 0.2830(3) 0.3874(3) 0.6514(4) 0.0532(19) Uani 1 1 d . . . . .
O8 O 0.4477(3) 0.2423(3) 0.6119(5) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.4722(6) 0.2125(8) 0.5788(10) 0.140(8) Uani 1 1 d . . . . .
H13A H 0.4599 0.2273 0.5279 0.210 Uiso 1 1 calc R U . . .
H13B H 0.4597 0.1764 0.5714 0.210 Uiso 1 1 calc R U . . .
H13C H 0.5134 0.2139 0.6149 0.210 Uiso 1 1 calc R U . . .
O9 O 0.3660(3) 0.4973(3) 0.8126(4) 0.0440(16) Uani 1 1 d . . . . .
C14 C 0.3679(4) 0.4978(4) 0.8787(6) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.3665(4) 0.5450(4) 0.9113(6) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.3698(4) 0.5477(4) 0.9780(6) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.3670 0.5804 0.9965 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3771(5) 0.5035(5) 1.0199(8) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.3816 0.5057 1.0687 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3780(5) 0.4558(5) 0.9908(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.3821 0.4252 1.0189 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3729(4) 0.4520(4) 0.9189(7) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.3759(4) 0.4005(4) 0.8933(8) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.3890 0.3727 0.9298 0.064 Uiso 1 1 calc R U . . .
N2 N 0.3617(3) 0.3910(3) 0.8242(6) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.3719(3) 0.3403(3) 0.8130(4) 0.0541(19) Uani 1 1 d . . . . .
O11 O 0.3602(3) 0.5879(3) 0.8662(4) 0.0488(18) Uani 1 1 d . . . . .
C21 C 0.3742(7) 0.6371(5) 0.9068(8) 0.095(5) Uani 1 1 d . . . . .
H21A H 0.4096 0.6338 0.9594 0.143 Uiso 1 1 calc R U . . .
H21B H 0.3440 0.6475 0.9117 0.143 Uiso 1 1 calc R U . . .
H21C H 0.3786 0.6635 0.8769 0.143 Uiso 1 1 calc R U . . .
O12 O 0.3643(3) 0.6105(3) 0.6548(4) 0.0488(18) Uani 1 1 d . . . . .
C22 C 0.3273(4) 0.6370(4) 0.5895(7) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.2699(5) 0.6317(5) 0.5557(8) 0.071(4) Uani 1 1 d . . . . .
C24 C 0.2292(5) 0.6563(6) 0.4852(9) 0.094(5) Uani 1 1 d . . . . .
H24 H 0.1904 0.6517 0.4630 0.113 Uiso 1 1 calc R U . . .
C25 C 0.2453(6) 0.6873(7) 0.4476(10) 0.108(6) Uani 1 1 d . . . . .
H25 H 0.2176 0.7037 0.3994 0.130 Uiso 1 1 calc R U . . .
C26 C 0.3018(6) 0.6944(6) 0.4803(8) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.3127 0.7154 0.4538 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3435(4) 0.6709(4) 0.5523(7) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.4018(5) 0.6806(4) 0.5819(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.4098 0.6942 0.5471 0.060 Uiso 1 1 calc R U . . .
N3 N 0.4426(4) 0.6712(3) 0.6534(6) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.4957(3) 0.6825(3) 0.6733(4) 0.0512(19) Uani 1 1 d . . . . .
O14 O 0.2567(3) 0.6003(3) 0.5968(5) 0.061(2) Uani 1 1 d D . . . .
C29A C 0.1968(6) 0.5856(8) 0.5542(12) 0.058(5) Uiso 0.59 1 d D . P C 1
H29A H 0.1919 0.5636 0.5880 0.086 Uiso 0.59 1 calc R U P C 1
H29B H 0.1738 0.6169 0.5402 0.086 Uiso 0.59 1 calc R U P C 1
H29C H 0.1850 0.5666 0.5063 0.086 Uiso 0.59 1 calc R U P C 1
C29B C 0.2000(9) 0.6114(13) 0.5762(19) 0.066(9) Uiso 0.41 1 d D . P C 2
H29D H 0.1922 0.5886 0.6062 0.099 Uiso 0.41 1 calc R U P C 2
H29E H 0.1983 0.6476 0.5889 0.099 Uiso 0.41 1 calc R U P C 2
H29F H 0.1719 0.6056 0.5198 0.099 Uiso 0.41 1 calc R U P C 2
O15 O 0.4396(3) 0.2127(3) 0.7405(5) 0.065(2) Uani 1 1 d . . . . .
O16 O 0.3724(3) 0.2570(3) 0.7404(5) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.3918(5) 0.2179(5) 0.7287(8) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.3562(5) 0.1694(4) 0.7002(8) 0.062(3) Uani 1 1 d . . . . .
C32 C 0.3629(6) 0.1317(5) 0.6594(9) 0.083(4) Uani 1 1 d . . . . .
H32 H 0.3918 0.1349 0.6517 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3273(6) 0.0892(6) 0.6297(12) 0.116(6) Uani 1 1 d . . . . .
H33 H 0.3316 0.0640 0.6005 0.139 Uiso 1 1 calc R U . . .
C34 C 0.2860(7) 0.0826(7) 0.6413(13) 0.121(7) Uani 1 1 d . . . . .
H34 H 0.2622 0.0531 0.6204 0.145 Uiso 1 1 calc R U . . .
C35 C 0.2791(6) 0.1192(7) 0.6837(12) 0.116(7) Uani 1 1 d . . . . .
H35 H 0.2510 0.1142 0.6927 0.139 Uiso 1 1 calc R U . . .
C36 C 0.3138(5) 0.1644(5) 0.7138(9) 0.082(4) Uani 1 1 d . . . . .
H36 H 0.3088 0.1901 0.7417 0.099 Uiso 1 1 calc R U . . .
O17 O 0.2578(3) 0.4572(3) 0.7216(4) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.2573(3) 0.5448(3) 0.7219(4) 0.0484(18) Uani 1 1 d . . . . .
C37 C 0.2383(5) 0.5009(5) 0.7218(7) 0.063(3) Uani 1 1 d D U . . .
C38A C 0.1901(17) 0.4929(16) 0.740(2) 0.181(10) Uiso 0.5 1 d DG U P D 1
C39A C 0.1962(11) 0.4597(12) 0.797(2) 0.174(16) Uiso 0.5 1 d G U P D 1
H39A H 0.2301 0.4407 0.8300 0.209 Uiso 0.5 1 calc R U P D 1
C40A C 0.1527(14) 0.4543(11) 0.8057(17) 0.118(11) Uiso 0.5 1 d G U P D 1
H40A H 0.1568 0.4316 0.8446 0.142 Uiso 0.5 1 calc R U P D 1
C41A C 0.1030(11) 0.4822(15) 0.758(2) 0.23(2) Uiso 0.5 1 d G U P D 1
H41A H 0.0733 0.4785 0.7635 0.281 Uiso 0.5 1 calc R U P D 1
C42A C 0.0969(15) 0.5154(15) 0.701(2) 0.25(2) Uiso 0.5 1 d G U P D 1
H42A H 0.0630 0.5344 0.6678 0.304 Uiso 0.5 1 calc R U P D 1
C43A C 0.140(2) 0.5207(14) 0.692(2) 0.282(18) Uiso 0.5 1 d G U P D 1
H43A H 0.1362 0.5435 0.6531 0.338 Uiso 0.5 1 calc R U P D 1
C38B C 0.1695(12) 0.516(2) 0.676(3) 0.181(10) Uiso 0.5 1 d DG U P D 2
C39B C 0.134(3) 0.4765(17) 0.627(3) 0.37(3) Uiso 0.5 1 d G U P D 2
H39B H 0.1495 0.4453 0.6227 0.448 Uiso 0.5 1 calc R U P D 2
C40B C 0.076(3) 0.483(3) 0.584(3) 0.41(3) Uiso 0.5 1 d G U P D 2
H40B H 0.0517 0.4555 0.5501 0.496 Uiso 0.5 1 calc R U P D 2
C41B C 0.0533(11) 0.528(3) 0.589(3) 0.34(3) Uiso 0.5 1 d G U P D 2
H41B H 0.0136 0.5323 0.5600 0.413 Uiso 0.5 1 calc R U P D 2
C42B C 0.089(3) 0.568(2) 0.638(4) 0.28(2) Uiso 0.5 1 d G U P D 2
H42B H 0.0734 0.5989 0.6424 0.342 Uiso 0.5 1 calc R U P D 2
C43B C 0.147(2) 0.5617(18) 0.682(3) 0.29(2) Uiso 0.5 1 d G U P D 2
H43B H 0.1711 0.5888 0.7150 0.353 Uiso 0.5 1 calc R U P D 2
O19 O 0.3247(3) 0.6581(3) 0.7377(5) 0.057(2) Uani 1 1 d . . . . .
O20 O 0.3977(3) 0.6991(3) 0.7506(5) 0.055(2) Uani 1 1 d . . . . .
C44 C 0.3516(5) 0.6981(5) 0.7457(7) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.3310(5) 0.7487(4) 0.7542(8) 0.067(4) Uani 1 1 d . . . . .
C46 C 0.2770(5) 0.7519(5) 0.7351(8) 0.073(4) Uani 1 1 d . . . . .
H46 H 0.2531 0.7224 0.7150 0.088 Uiso 1 1 calc R U . . .
C47 C 0.2577(6) 0.7981(6) 0.7451(9) 0.082(5) Uani 1 1 d . . . . .
H47 H 0.2209 0.8000 0.7332 0.098 Uiso 1 1 calc R U . . .
C48 C 0.2909(9) 0.8400(6) 0.7718(13) 0.127(7) Uani 1 1 d . . . . .
H48 H 0.2766 0.8716 0.7766 0.153 Uiso 1 1 calc R U . . .
C49 C 0.3458(9) 0.8389(6) 0.7926(16) 0.167(11) Uani 1 1 d . . . . .
H49 H 0.3699 0.8682 0.8141 0.201 Uiso 1 1 calc R U . . .
C50 C 0.3633(7) 0.7903(5) 0.7794(11) 0.101(5) Uani 1 1 d . . . . .
H50 H 0.3994 0.7882 0.7891 0.121 Uiso 1 1 calc R U . . .
O61A O 0.4854(11) 0.2603(10) 0.4282(16) 0.139(9) Uiso 0.5 1 d . . P . 1
O61B O 0.5162(14) 0.2149(13) 0.359(2) 0.183(12) Uiso 0.5 1 d . . P . 2
O62 O 0.4064(7) 0.2706(5) 0.9314(9) 0.144(5) Uani 1 1 d . . . . .
H62 H 0.3773 0.2891 0.9089 0.217 Uiso 1 1 calc R U . . .
C62 C 0.3905(10) 0.2170(8) 0.9181(13) 0.148(8) Uani 1 1 d . . . . .
H62A H 0.4113 0.1985 0.9685 0.222 Uiso 1 1 calc R U . . .
H62B H 0.3994 0.2019 0.8835 0.222 Uiso 1 1 calc R U . . .
H62C H 0.3500 0.2140 0.8933 0.222 Uiso 1 1 calc R U . . .
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'
Y Y -2.7962 3.5667 '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 Y1 O1 104.9(4) . 2_656
O1 Y1 O15 88.8(2) . .
O1 Y1 O15 150.1(3) 2_656 .
O1 Y1 O15 150.1(3) . 2_656
O1 Y1 O15 88.9(2) 2_656 2_656
O15 Y1 O15 92.0(4) . 2_656
O1 Y1 O6 85.9(2) . 2_656
O1 Y1 O6 66.4(2) 2_656 2_656
O15 Y1 O6 142.3(3) . 2_656
O15 Y1 O6 75.4(3) 2_656 2_656
O1 Y1 O6 66.4(2) . .
O1 Y1 O6 85.9(2) 2_656 .
O15 Y1 O6 75.4(3) . .
O15 Y1 O6 142.3(3) 2_656 .
O6 Y1 O6 134.4(3) 2_656 .
O1 Y1 O8 75.8(3) . 2_656
O1 Y1 O8 130.9(2) 2_656 2_656
O15 Y1 O8 77.9(3) . 2_656
O15 Y1 O8 75.2(3) 2_656 2_656
O6 Y1 O8 64.7(2) 2_656 2_656
O6 Y1 O8 133.4(2) . 2_656
O1 Y1 O8 130.9(2) . .
O1 Y1 O8 75.8(3) 2_656 .
O15 Y1 O8 75.2(3) . .
O15 Y1 O8 77.9(3) 2_656 .
O6 Y1 O8 133.4(2) 2_656 .
O6 Y1 O8 64.7(2) . .
O8 Y1 O8 140.8(4) 2_656 .
O1 Y1 Fe1 33.13(17) . .
O1 Y1 Fe1 107.03(18) 2_656 .
O15 Y1 Fe1 70.58(18) . .
O15 Y1 Fe1 162.46(19) 2_656 .
O6 Y1 Fe1 117.42(16) 2_656 .
O6 Y1 Fe1 36.20(16) . .
O8 Y1 Fe1 98.73(16) 2_656 .
O8 Y1 Fe1 98.49(16) . .
O1 Y1 Fe1 107.03(18) . 2_656
O1 Y1 Fe1 33.13(17) 2_656 2_656
O15 Y1 Fe1 162.47(19) . 2_656
O15 Y1 Fe1 70.58(18) 2_656 2_656
O6 Y1 Fe1 36.21(16) 2_656 2_656
O6 Y1 Fe1 117.42(17) . 2_656
O8 Y1 Fe1 98.49(16) 2_656 2_656
O8 Y1 Fe1 98.73(16) . 2_656
Fe1 Y1 Fe1 126.92(7) . 2_656
O4 Y2 O3 108.0(2) . .
O4 Y2 O19 85.9(3) . .
O3 Y2 O19 151.6(3) . .
O4 Y2 O18 150.5(2) . .
O3 Y2 O18 82.9(2) . .
O19 Y2 O18 97.1(2) . .
O4 Y2 O9 83.4(2) . .
O3 Y2 O9 68.5(2) . .
O19 Y2 O9 139.2(2) . .
O18 Y2 O9 75.2(2) . .
O4 Y2 O12 67.7(2) . .
O3 Y2 O12 86.7(2) . .
O19 Y2 O12 75.6(2) . .
O18 Y2 O12 141.4(2) . .
O9 Y2 O12 134.0(2) . .
O4 Y2 O14 131.9(2) . .
O3 Y2 O14 79.7(2) . .
O19 Y2 O14 72.8(3) . .
O18 Y2 O14 76.3(2) . .
O9 Y2 O14 139.2(2) . .
O12 Y2 O14 65.4(2) . .
O4 Y2 O11 77.0(2) . .
O3 Y2 O11 132.6(2) . .
O19 Y2 O11 73.9(2) . .
O18 Y2 O11 75.8(2) . .
O9 Y2 O11 65.3(2) . .
O12 Y2 O11 134.4(2) . .
O14 Y2 O11 132.9(2) . .
O4 Y2 Fe3 33.32(17) . .
O3 Y2 Fe3 108.62(15) . .
O19 Y2 Fe3 69.47(18) . .
O18 Y2 Fe3 166.57(17) . .
O9 Y2 Fe3 114.96(14) . .
O12 Y2 Fe3 36.93(17) . .
O14 Y2 Fe3 98.64(16) . .
O11 Y2 Fe3 99.92(15) . .
O4 Y2 Fe2 104.25(18) . .
O3 Y2 Fe2 33.38(16) . .
O19 Y2 Fe2 166.36(18) . .
O18 Y2 Fe2 69.55(17) . .
O9 Y2 Fe2 36.50(16) . .
O12 Y2 Fe2 116.47(16) . .
O14 Y2 Fe2 105.50(19) . .
O11 Y2 Fe2 99.17(16) . .
Fe3 Y2 Fe2 123.87(4) . .
O1 Fe1 O10 102.3(3) . .
O1 Fe1 O2 91.7(3) . .
O10 Fe1 O2 87.4(3) . .
O1 Fe1 O6 79.2(3) . .
O10 Fe1 O6 168.4(3) . .
O2 Fe1 O6 104.0(3) . .
O1 Fe1 O16 98.3(3) . .
O10 Fe1 O16 82.1(3) . .
O2 Fe1 O16 166.8(3) . .
O6 Fe1 O16 86.4(3) . .
O1 Fe1 N1 159.1(3) . .
O10 Fe1 N1 95.7(3) . .
O2 Fe1 N1 78.5(3) . .
O6 Fe1 N1 85.3(3) . .
O16 Fe1 N1 94.6(3) . .
O1 Fe1 Y1 39.1(2) . .
O10 Fe1 Y1 132.8(2) . .
O2 Fe1 Y1 113.03(17) . .
O6 Fe1 Y1 43.8(2) . .
O16 Fe1 Y1 80.09(19) . .
N1 Fe1 Y1 128.9(2) . .
O7 Fe2 O3 102.8(3) . .
O7 Fe2 O2 88.5(3) . .
O3 Fe2 O2 95.0(3) . .
O7 Fe2 O9 168.4(3) . .
O3 Fe2 O9 81.2(3) . .
O2 Fe2 O9 102.1(3) . .
O7 Fe2 O17 84.1(3) . .
O3 Fe2 O17 95.0(3) . .
O2 Fe2 O17 168.7(3) . .
O9 Fe2 O17 84.7(3) . .
O7 Fe2 N2 93.8(3) . .
O3 Fe2 N2 162.0(3) . .
O2 Fe2 N2 78.2(3) . .
O9 Fe2 N2 84.0(3) . .
O17 Fe2 N2 93.7(3) . .
O7 Fe2 Y2 136.6(2) . .
O3 Fe2 Y2 39.4(2) . .
O2 Fe2 Y2 110.38(19) . .
O9 Fe2 Y2 43.57(19) . .
O17 Fe2 Y2 80.8(2) . .
N2 Fe2 Y2 127.5(3) . .
O4 Fe3 O13 104.6(3) . 2_656
O4 Fe3 O5 92.9(3) . .
O13 Fe3 O5 86.5(2) 2_656 .
O4 Fe3 O20 96.9(3) . .
O13 Fe3 O20 79.8(3) 2_656 .
O5 Fe3 O20 164.8(3) . .
O4 Fe3 O12 80.3(3) . .
O13 Fe3 O12 165.9(3) 2_656 .
O5 Fe3 O12 106.7(2) . .
O20 Fe3 O12 86.5(3) . .
O4 Fe3 N3 159.2(3) . .
O13 Fe3 N3 93.9(3) 2_656 .
O5 Fe3 N3 78.6(3) . .
O20 Fe3 N3 95.6(3) . .
O12 Fe3 N3 84.0(3) . .
O4 Fe3 Y2 39.3(2) . .
O13 Fe3 Y2 135.0(2) 2_656 .
O5 Fe3 Y2 114.4(2) . .
O20 Fe3 Y2 80.27(19) . .
O12 Fe3 Y2 44.13(19) . .
N3 Fe3 Y2 127.9(3) . .
C1 O1 Fe1 119.9(6) . .
C1 O1 Y1 132.0(6) . .
Fe1 O1 Y1 107.7(3) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2B O2 Fe2 123.7(14) . .
C2A O2 Fe2 124.1(8) . .
C2B O2 Fe1 126.6(14) . .
C2A O2 Fe1 114.8(8) . .
Fe2 O2 Fe1 109.7(3) . .
O2 C2A H2A1 109.5 . .
O2 C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
O2 C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
O2 C2B H2B1 109.5 . .
O2 C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
O2 C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C3 O3 Fe2 118.0(6) . .
C3 O3 Y2 128.0(6) . .
Fe2 O3 Y2 107.2(3) . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 O4 Fe3 121.0(6) . .
C4 O4 Y2 130.6(6) . .
Fe3 O4 Y2 107.3(3) . .
O4 C4 H4A 109.5 . .
O4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 O5 Fe3 125.4(10) . .
C5 O5 Fe3 120.4(9) . 2_656
Fe3 O5 Fe3 111.0(5) . 2_656
O5 C5 H5A 109.5 . .
O5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O5 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 O6 Fe1 125.6(6) . .
C6 O6 Y1 122.3(6) . .
Fe1 O6 Y1 100.0(3) . .
O6 C6 C11 125.2(9) . .
O6 C6 C7 117.9(9) . .
C11 C6 C7 116.9(11) . .
O8 C7 C6 114.7(10) . .
O8 C7 C8 123.2(11) . .
C6 C7 C8 122.1(11) . .
C9 C8 C7 117.7(12) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
C10 C9 C8 121.2(12) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 120.8(12) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C6 C11 C10 121.2(11) . .
C6 C11 C12 122.6(11) . .
C10 C11 C12 116.2(10) . .
N1 C12 C11 120.9(11) . .
N1 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 N1 O7 114.2(9) . .
C12 N1 Fe1 131.3(8) . .
O7 N1 Fe1 114.2(6) . .
N1 O7 Fe2 115.2(5) . .
C7 O8 C13 116.1(10) . .
C7 O8 Y1 118.3(6) . .
C13 O8 Y1 125.6(8) . .
O8 C13 H13A 109.5 . .
O8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C14 O9 Fe2 125.3(6) . .
C14 O9 Y2 120.5(6) . .
Fe2 O9 Y2 99.9(3) . .
O9 C14 C19 122.0(9) . .
O9 C14 C15 120.4(9) . .
C19 C14 C15 117.5(9) . .
C16 C15 O11 124.1(10) . .
C16 C15 C14 122.8(10) . .
O11 C15 C14 113.1(9) . .
C15 C16 C17 120.4(11) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C17 C18 119.7(11) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.5(11) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C14 C19 C18 118.9(10) . .
C14 C19 C20 123.9(10) . .
C18 C19 C20 117.2(10) . .
N2 C20 C19 122.9(10) . .
N2 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C20 N2 O10 114.2(9) . .
C20 N2 Fe2 129.7(7) . .
O10 N2 Fe2 116.0(6) . .
N2 O10 Fe1 114.4(5) . .
C15 O11 C21 114.9(8) . .
C15 O11 Y2 117.9(6) . .
C21 O11 Y2 126.9(7) . .
O11 C21 H21A 109.5 . .
O11 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O11 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 O12 Fe3 123.7(6) . .
C22 O12 Y2 120.6(6) . .
Fe3 O12 Y2 98.9(3) . .
O12 C22 C23 119.1(10) . .
O12 C22 C27 123.0(9) . .
C23 C22 C27 117.8(10) . .
O14 C23 C22 115.3(11) . .
O14 C23 C24 123.1(11) . .
C22 C23 C24 121.5(11) . .
C25 C24 C23 120.1(12) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.0(13) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.7(11) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C22 119.6(10) . .
C26 C27 C28 116.7(10) . .
C22 C27 C28 123.6(10) . .
N3 C28 C27 121.8(10) . .
N3 C28 H28A 119.1 . .
C27 C28 H28A 119.1 . .
C28 N3 O13 115.5(8) . .
C28 N3 Fe3 129.8(7) . .
O13 N3 Fe3 114.7(6) . .
N3 O13 Fe3 117.2(5) . 2_656
C23 O14 C29B 111.9(14) . .
C23 O14 C29A 115.8(11) . .
C23 O14 Y2 117.0(7) . .
C29B O14 Y2 122.6(13) . .
C29A O14 Y2 127.1(9) . .
O14 C29A H29A 109.5 . .
O14 C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
O14 C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
O14 C29B H29D 109.5 . .
O14 C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
O14 C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C30 O15 Y1 129.8(7) . .
C30 O16 Fe1 127.4(6) . .
O16 C30 O15 128.1(11) . .
O16 C30 C31 117.4(10) . .
O15 C30 C31 114.5(11) . .
C32 C31 C36 120.6(12) . .
C32 C31 C30 121.0(11) . .
C36 C31 C30 118.4(11) . .
C31 C32 C33 119.8(13) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 121.8(16) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 119.7(15) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 120.6(14) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 117.5(14) . .
C31 C36 H36 121.3 . .
C35 C36 H36 121.3 . .
C37 O17 Fe2 128.8(7) . .
C37 O18 Y2 133.5(6) . .
O18 C37 O17 127.2(9) . .
O18 C37 C38A 122.5(17) . .
O17 C37 C38A 109.3(17) . .
O18 C37 C38B 100(2) . .
O17 C37 C38B 126(2) . .
C39A C38A C43A 120.0 . .
C39A C38A C37 124(3) . .
C43A C38A C37 116(3) . .
C38A C39A C40A 120.0 . .
C38A C39A H39A 120.0 . .
C40A C39A H39A 120.0 . .
C41A C40A C39A 120.0 . .
C41A C40A H40A 120.0 . .
C39A C40A H40A 120.0 . .
C42A C41A C40A 120.0 . .
C42A C41A H41A 120.0 . .
C40A C41A H41A 120.0 . .
C43A C42A C41A 120.0 . .
C43A C42A H42A 120.0 . .
C41A C42A H42A 120.0 . .
C42A C43A C38A 120.0 . .
C42A C43A H43A 120.0 . .
C38A C43A H43A 120.0 . .
C39B C38B C43B 120.0 . .
C39B C38B C37 112(5) . .
C43B C38B C37 128(5) . .
C38B C39B C40B 120.0 . .
C38B C39B H39B 120.0 . .
C40B C39B H39B 120.0 . .
C41B C40B C39B 120.0 . .
C41B C40B H40B 120.0 . .
C39B C40B H40B 120.0 . .
C40B C41B C42B 120.0 . .
C40B C41B H41B 120.0 . .
C42B C41B H41B 120.0 . .
C41B C42B C43B 120.0 . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C42B C43B C38B 120.0 . .
C42B C43B H43B 120.0 . .
C38B C43B H43B 120.0 . .
C44 O19 Y2 135.7(7) . .
C44 O20 Fe3 129.6(7) . .
O19 C44 O20 124.9(10) . .
O19 C44 C45 118.3(10) . .
O20 C44 C45 116.7(12) . .
C50 C45 C46 119.7(12) . .
C50 C45 C44 121.0(11) . .
C46 C45 C44 119.3(12) . .
C45 C46 C47 120.2(14) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C48 C47 C46 119.8(12) . .
C48 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
C47 C48 C49 122.5(15) . .
C47 C48 H48 118.7 . .
C49 C48 H48 118.7 . .
C48 C49 C50 115.4(17) . .
C48 C49 H49 122.3 . .
C50 C49 H49 122.3 . .
C45 C50 C49 122.2(14) . .
C45 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C62 O62 H62 109.5 . .
O62 C62 H62A 109.5 . .
O62 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O62 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.239(7) .
Y1 O1 2.239(7) 2_656
Y1 O15 2.303(7) .
Y1 O15 2.303(7) 2_656
Y1 O6 2.375(7) 2_656
Y1 O6 2.375(7) .
Y1 O8 2.495(8) 2_656
Y1 O8 2.495(8) .
Y1 Fe1 3.3789(16) .
Y1 Fe1 3.3790(16) 2_656
Y2 O4 2.251(6) .
Y2 O3 2.255(7) .
Y2 O19 2.270(8) .
Y2 O18 2.309(7) .
Y2 O9 2.375(7) .
Y2 O12 2.389(7) .
Y2 O14 2.496(7) .
Y2 O11 2.519(7) .
Y2 Fe3 3.3892(17) .
Y2 Fe2 3.3938(18) .
Fe1 O1 1.939(7) .
Fe1 O10 1.966(7) .
Fe1 O2 2.001(7) .
Fe1 O6 2.026(7) .
Fe1 O16 2.052(7) .
Fe1 N1 2.085(9) .
Fe2 O7 1.943(7) .
Fe2 O3 1.955(6) .
Fe2 O2 1.983(6) .
Fe2 O9 2.049(7) .
Fe2 O17 2.061(7) .
Fe2 N2 2.087(9) .
Fe3 O4 1.950(6) .
Fe3 O13 1.967(7) 2_656
Fe3 O5 2.003(6) .
Fe3 O20 2.046(7) .
Fe3 O12 2.061(7) .
Fe3 N3 2.102(9) .
O1 C1 1.416(13) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2B 1.381(17) .
O2 C2A 1.401(13) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
O3 C3 1.436(13) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.442(13) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.367(14) .
O5 Fe3 2.003(5) 2_656
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.344(12) .
C6 C11 1.378(14) .
C6 C7 1.399(15) .
C7 O8 1.386(13) .
C7 C8 1.402(16) .
C8 C9 1.387(17) .
C8 H8 0.9500 .
C9 C10 1.335(16) .
C9 H9 0.9500 .
C10 C11 1.392(16) .
C10 H10 0.9500 .
C11 C12 1.522(15) .
C12 N1 1.278(14) .
C12 H12 0.9500 .
N1 O7 1.384(10) .
O8 C13 1.469(13) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.350(11) .
C14 C19 1.407(14) .
C14 C15 1.409(14) .
C15 C16 1.343(14) .
C15 O11 1.395(12) .
C16 C17 1.379(15) .
C16 H16 0.9500 .
C17 C18 1.382(15) .
C17 H17 0.9500 .
C18 C19 1.423(15) .
C18 H18 0.9500 .
C19 C20 1.458(16) .
C20 N2 1.272(13) .
C20 H20 0.9500 .
N2 O10 1.391(10) .
O11 C21 1.449(14) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.334(12) .
C22 C23 1.393(15) .
C22 C27 1.422(15) .
C23 O14 1.388(13) .
C23 C24 1.397(17) .
C24 C25 1.380(18) .
C24 H24 0.9500 .
C25 C26 1.380(17) .
C25 H25 0.9500 .
C26 C27 1.409(16) .
C26 H26 0.9500 .
C27 C28 1.454(14) .
C28 N3 1.280(13) .
C28 H28A 0.9500 .
N3 O13 1.382(10) .
O13 Fe3 1.967(7) 2_656
O14 C29B 1.474(19) .
O14 C29A 1.476(16) .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
O15 C30 1.272(13) .
O16 C30 1.250(13) .
C30 C31 1.511(16) .
C31 C32 1.382(17) .
C31 C36 1.425(15) .
C32 C33 1.384(19) .
C32 H32 0.9500 .
C33 C34 1.37(2) .
C33 H33 0.9500 .
C34 C35 1.39(2) .
C34 H34 0.9500 .
C35 C36 1.43(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.263(13) .
O18 C37 1.262(13) .
C37 C38A 1.67(2) .
C37 C38B 1.69(3) .
C38A C39A 1.3900 .
C38A C43A 1.3900 .
C39A C40A 1.3900 .
C39A H39A 0.9500 .
C40A C41A 1.3900 .
C40A H40A 0.9500 .
C41A C42A 1.3900 .
C41A H41A 0.9500 .
C42A C43A 1.3900 .
C42A H42A 0.9500 .
C43A H43A 0.9500 .
C38B C39B 1.3900 .
C38B C43B 1.3900 .
C39B C40B 1.3900 .
C39B H39B 0.9500 .
C40B C41B 1.3900 .
C40B H40B 0.9500 .
C41B C42B 1.3900 .
C41B H41B 0.9500 .
C42B C43B 1.3900 .
C42B H42B 0.9500 .
C43B H43B 0.9500 .
O19 C44 1.251(14) .
O20 C44 1.287(13) .
C44 C45 1.491(16) .
C45 C50 1.323(18) .
C45 C46 1.384(15) .
C46 C47 1.386(17) .
C46 H46 0.9500 .
C47 C48 1.34(2) .
C47 H47 0.9500 .
C48 C49 1.39(2) .
C48 H48 0.9500 .
C49 C50 1.44(2) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O62 C62 1.43(2) .
O62 H62 0.8400 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
