#------------------------------------------------------------------------------
#$Date: 2016-01-06 05:58:20 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118298.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_7118298
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 Tm3, 2(H2 O), 9(C H4 O)'
_chemical_formula_sum            'C108 H139 Fe6 N6 O50 Tm3'
_chemical_formula_weight         3163.13
_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   mixed
_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                 124.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.069(4)
_cell_length_b                   25.935(4)
_cell_length_c                   20.683(3)
_cell_measurement_reflns_used    13117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.32
_cell_volume                     12801(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29204
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.839
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       needle
_exptl_crystal_F_000             6368
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.979
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         12537
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+46.1043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8646
_reflns_number_total             12537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           22cik
_cod_database_code               7118298
_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   0.346
_shelx_estimated_absorpt_t_max   0.921
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
Tm1 Tm 0.5000 0.72615(2) 0.2500 0.02816(15) Uani 1 2 d S T P . .
Tm2 Tm 0.33571(2) 0.43170(2) 0.22980(2) 0.02499(11) Uani 1 1 d . . . . .
Fe1 Fe 0.39229(5) 0.66817(5) 0.23914(7) 0.0274(3) Uani 1 1 d . . . . .
Fe2 Fe 0.32914(5) 0.56133(5) 0.22864(7) 0.0263(3) Uani 1 1 d . . . . .
Fe3 Fe 0.44117(5) 0.36513(5) 0.24478(7) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.4737(2) 0.6736(2) 0.3085(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.5037(4) 0.6484(4) 0.3829(5) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.4997 0.6681 0.4199 0.059 Uiso 1 1 calc R U . . .
H1B H 0.5434 0.6462 0.4031 0.059 Uiso 1 1 calc R U . . .
H1C H 0.4886 0.6136 0.3769 0.059 Uiso 1 1 calc R U . . .
O2 O 0.3959(2) 0.5913(2) 0.2377(3) 0.0274(13) Uani 1 1 d . . . . .
C2 C 0.4200(5) 0.5710(5) 0.2024(9) 0.077(4) Uani 1 1 d . . . . .
H2A H 0.4289 0.5346 0.2168 0.115 Uiso 1 1 calc R U . . .
H2B H 0.4545 0.5900 0.2202 0.115 Uiso 1 1 calc R U . . .
H2C H 0.3938 0.5741 0.1451 0.115 Uiso 1 1 calc R U . . .
O3 O 0.3200(2) 0.5037(2) 0.1604(3) 0.0264(12) Uani 1 1 d . . . . .
C3 C 0.2854(4) 0.5128(4) 0.0781(6) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.2467 0.5179 0.0612 0.071 Uiso 1 1 calc R U . . .
H3B H 0.2873 0.4830 0.0504 0.071 Uiso 1 1 calc R U . . .
H3C H 0.2985 0.5437 0.0658 0.071 Uiso 1 1 calc R U . . .
O4 O 0.4273(2) 0.4151(2) 0.3023(3) 0.0275(13) Uani 1 1 d . . . . .
C4 C 0.4726(4) 0.4294(5) 0.3830(6) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.4801 0.4006 0.4185 0.081 Uiso 1 1 calc R U . . .
H4B H 0.4615 0.4598 0.3991 0.081 Uiso 1 1 calc R U . . .
H4C H 0.5066 0.4372 0.3854 0.081 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4083(4) 0.2500 0.033(2) Uani 1 2 d S T P . .
C5 C 0.5000 0.4565(8) 0.2500 0.092(7) Uani 1 2 d S T P . .
H5A H 0.5329 0.4691 0.2529 0.138 Uiso 0.5 1 calc R U P . .
H5B H 0.4659 0.4691 0.2015 0.138 Uiso 0.5 1 calc R U P . .
H5C H 0.5012 0.4691 0.2956 0.138 Uiso 0.5 1 calc R U P . .
O6 O 0.4100(2) 0.6915(2) 0.1615(3) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.3733(4) 0.7119(3) 0.0897(5) 0.0296(19) Uani 1 1 d . . . . .
C7 C 0.3936(3) 0.7475(3) 0.0600(5) 0.0302(19) Uani 1 1 d . . . . .
C8 C 0.3597(4) 0.7682(4) -0.0136(5) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.3745 0.7918 -0.0325 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3032(4) 0.7544(4) -0.0610(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.2795 0.7684 -0.1125 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2818(4) 0.7212(4) -0.0341(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.2432 0.7123 -0.0670 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3158(3) 0.6995(4) 0.0421(5) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.2895(3) 0.6639(3) 0.0668(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.2537 0.6501 0.0277 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3121(3) 0.6505(3) 0.1380(4) 0.0271(15) Uani 1 1 d . . . . .
O7 O 0.2834(2) 0.6153(2) 0.1520(3) 0.0331(14) Uani 1 1 d . . . . .
O8 O 0.4506(2) 0.7580(2) 0.1118(4) 0.0343(15) Uani 1 1 d . . . . .
C13 C 0.4764(4) 0.7836(5) 0.0776(6) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.4612 0.7693 0.0252 0.088 Uiso 1 1 calc R U . . .
H13B H 0.5170 0.7781 0.1114 0.088 Uiso 1 1 calc R U . . .
H13C H 0.4684 0.8206 0.0731 0.088 Uiso 1 1 calc R U . . .
O9 O 0.3651(2) 0.5040(2) 0.3130(3) 0.0281(13) Uani 1 1 d . . . . .
C14 C 0.3667(3) 0.5041(3) 0.3790(5) 0.0265(18) Uani 1 1 d . . . . .
C15 C 0.3646(4) 0.4560(3) 0.4091(5) 0.0295(19) Uani 1 1 d . . . . .
C16 C 0.3688(4) 0.4535(4) 0.4795(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.3681 0.4209 0.4998 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3742(4) 0.4982(4) 0.5206(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.3766 0.4962 0.5683 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3759(4) 0.5456(4) 0.4914(6) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.3804 0.5762 0.5198 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3712(4) 0.5486(4) 0.4204(6) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.3753(4) 0.6008(4) 0.3954(5) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.3881 0.6282 0.4323 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3624(3) 0.6106(3) 0.3266(4) 0.0289(16) Uani 1 1 d . . . . .
O10 O 0.3724(3) 0.6606(2) 0.3150(3) 0.0310(14) Uani 1 1 d . . . . .
O11 O 0.3593(3) 0.4141(2) 0.3650(4) 0.0340(14) Uani 1 1 d . . . . .
C21 C 0.3770(5) 0.3654(4) 0.4076(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.4105 0.3710 0.4610 0.083 Uiso 1 1 calc R U . . .
H21B H 0.3856 0.3407 0.3800 0.083 Uiso 1 1 calc R U . . .
H21C H 0.3469 0.3516 0.4105 0.083 Uiso 1 1 calc R U . . .
O12 O 0.3643(2) 0.3931(2) 0.1549(3) 0.0231(12) Uani 1 1 d . . . . .
C22 C 0.3283(3) 0.3650(3) 0.0898(5) 0.0260(18) Uani 1 1 d . . . . .
C23 C 0.2700(4) 0.3704(4) 0.0548(5) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.2309(4) 0.3452(4) -0.0137(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.1921 0.3495 -0.0360 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2476(4) 0.3137(5) -0.0504(7) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.2205 0.2969 -0.0983 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3034(4) 0.3068(4) -0.0173(6) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.3147 0.2849 -0.0425 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3442(4) 0.3314(3) 0.0530(5) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.4027(3) 0.3219(3) 0.0838(5) 0.0274(18) Uani 1 1 d . . . . .
H28 H 0.4107 0.3065 0.0496 0.033 Uiso 1 1 calc R U . . .
N3 N 0.4437(3) 0.3328(3) 0.1535(4) 0.0266(16) Uani 1 1 d . . . . .
O13 O 0.4964(2) 0.3220(2) 0.1727(3) 0.0262(13) Uani 1 1 d D . . . .
O14 O 0.2566(2) 0.4041(3) 0.0945(4) 0.0398(16) Uani 1 1 d . . . . .
C29 C 0.1977(4) 0.4112(6) 0.0578(8) 0.086(5) Uani 1 1 d . . . . .
H29A H 0.1799 0.4227 0.0033 0.128 Uiso 1 1 calc R U . . .
H29B H 0.1920 0.4374 0.0868 0.128 Uiso 1 1 calc R U . . .
H29C H 0.1809 0.3786 0.0582 0.128 Uiso 1 1 calc R U . . .
O15 O 0.4396(2) 0.7870(2) 0.2395(4) 0.0324(14) Uani 1 1 d . . . . .
O16 O 0.3732(2) 0.7448(2) 0.2423(4) 0.0354(15) Uani 1 1 d . . . . .
C30 C 0.3915(4) 0.7845(3) 0.2280(5) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.3556(4) 0.8304(3) 0.1973(6) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.3622(4) 0.8673(4) 0.1543(7) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.3914 0.8634 0.1470 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3267(5) 0.9099(5) 0.1218(8) 0.067(4) Uani 1 1 d . . . . .
H33 H 0.3314 0.9345 0.0921 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2849(5) 0.9160(5) 0.1329(8) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.2608 0.9451 0.1113 0.084 Uiso 1 1 calc R U . . .
C35 C 0.2778(5) 0.8797(5) 0.1758(8) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.2488 0.8842 0.1836 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3127(4) 0.8367(4) 0.2075(7) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.3071 0.8118 0.2361 0.061 Uiso 1 1 calc R U . . .
O17 O 0.2583(3) 0.5452(2) 0.2235(4) 0.0386(16) Uani 1 1 d . . . . .
O18 O 0.2572(2) 0.4577(2) 0.2209(3) 0.0308(14) Uani 1 1 d . . . . .
C37 C 0.2383(4) 0.5017(4) 0.2215(6) 0.045(3) Uani 1 1 d D . . . .
C38A C 0.1905(5) 0.5053(5) 0.2330(8) 0.062(5) Uiso 0.68 1 d DG U P A 1
C39A C 0.1894(5) 0.5424(5) 0.2807(7) 0.081(6) Uiso 0.68 1 d G U P A 1
H39A H 0.2199 0.5656 0.3101 0.097 Uiso 0.68 1 calc R U P A 1
C40A C 0.1436(6) 0.5456(5) 0.2854(8) 0.078(6) Uiso 0.68 1 d G U P A 1
H40A H 0.1429 0.5710 0.3180 0.093 Uiso 0.68 1 calc R U P A 1
C41A C 0.0989(5) 0.5117(6) 0.2424(9) 0.109(8) Uiso 0.68 1 d G U P A 1
H41A H 0.0677 0.5139 0.2456 0.131 Uiso 0.68 1 calc R U P A 1
C42A C 0.1000(5) 0.4746(5) 0.1947(8) 0.087(6) Uiso 0.68 1 d G U P A 1
H42A H 0.0694 0.4515 0.1654 0.105 Uiso 0.68 1 calc R U P A 1
C43A C 0.1457(6) 0.4714(5) 0.1901(7) 0.080(6) Uiso 0.68 1 d G U P A 1
H43A H 0.1465 0.4461 0.1575 0.096 Uiso 0.68 1 calc R U P A 1
C38B C 0.1726(9) 0.4891(19) 0.169(2) 0.116(14) Uiso 0.32 1 d DG U P A 2
C39B C 0.1483(14) 0.4430(15) 0.169(2) 0.114(14) Uiso 0.32 1 d G U P A 2
H39B H 0.1706 0.4129 0.1907 0.137 Uiso 0.32 1 calc R U P A 2
C40B C 0.0912(15) 0.4409(15) 0.136(2) 0.106(14) Uiso 0.32 1 d G U P A 2
H40B H 0.0745 0.4094 0.1359 0.127 Uiso 0.32 1 calc R U P A 2
C41B C 0.0585(10) 0.485(2) 0.103(2) 0.162(19) Uiso 0.32 1 d G U P A 2
H41B H 0.0195 0.4836 0.0812 0.195 Uiso 0.32 1 calc R U P A 2
C42B C 0.0829(19) 0.5311(16) 0.103(3) 0.21(3) Uiso 0.32 1 d G U P A 2
H42B H 0.0605 0.5612 0.0813 0.254 Uiso 0.32 1 calc R U P A 2
C43B C 0.140(2) 0.5332(14) 0.136(2) 0.146(17) Uiso 0.32 1 d G U P A 2
H43B H 0.1566 0.5647 0.1361 0.176 Uiso 0.32 1 calc R U P A 2
O19 O 0.3231(2) 0.3464(2) 0.2353(4) 0.0322(14) Uani 1 1 d . . . . .
O20 O 0.3963(2) 0.3055(2) 0.2495(3) 0.0287(13) Uani 1 1 d . . . . .
C44 C 0.3506(4) 0.3063(3) 0.2439(5) 0.0291(19) Uani 1 1 d . . . . .
C45 C 0.3278(4) 0.2566(3) 0.2494(5) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.2732(4) 0.2540(4) 0.2299(5) 0.036(2) Uani 1 1 d . . . . .
H46 H 0.2504 0.2840 0.2114 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2523(4) 0.2088(4) 0.2374(6) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.2151 0.2078 0.2235 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2839(5) 0.1655(5) 0.2640(7) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.2690 0.1343 0.2688 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3385(5) 0.1672(4) 0.2844(7) 0.062(3) Uani 1 1 d . . . . .
H49 H 0.3610 0.1370 0.3036 0.075 Uiso 1 1 calc R U . . .
C50 C 0.3606(4) 0.2131(4) 0.2769(6) 0.046(3) Uani 1 1 d . . . . .
H50 H 0.3979 0.2141 0.2907 0.056 Uiso 1 1 calc R U . . .
O61 O 0.5158(4) 0.2616(5) 0.0740(5) 0.087(3) Uani 1 1 d D . . . .
H611 H 0.509(7) 0.281(5) 0.110(7) 0.131 Uiso 1 1 d D U . . .
H612 H 0.483(3) 0.265(7) 0.022(4) 0.131 Uiso 1 1 d D U . . .
O62 O 0.4103(3) 0.7314(3) 0.4365(4) 0.0500(18) Uani 1 1 d D . . . .
H62 H 0.3963 0.7141 0.3949 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3873(5) 0.7828(4) 0.4174(7) 0.058(3) Uani 1 1 d D . . . .
H62A H 0.4036 0.8029 0.4659 0.087 Uiso 1 1 calc R U . . .
H62B H 0.3465 0.7811 0.3901 0.087 Uiso 1 1 calc R U . . .
H62C H 0.3961 0.7994 0.3831 0.087 Uiso 1 1 calc R U . . .
O63 O 0.4201(8) 0.1535(8) 0.1201(11) 0.208(8) Uiso 1 1 d D . . . .
C63A C 0.4221(10) 0.1998(8) 0.1626(14) 0.061(6) Uiso 0.5 1 d D . P B 1
C63B C 0.4234(12) 0.1599(12) 0.1923(14) 0.079(8) Uiso 0.5 1 d D . P B 2
O64 O 0.0840(10) 0.5822(11) -0.0132(16) 0.301(13) Uiso 1 1 d D . . . .
C64 C 0.1443(10) 0.5819(9) 0.0440(13) 0.145(8) Uiso 1 1 d D . . . .
O65A O 0.5067(9) 0.1610(9) 0.1085(12) 0.127(7) Uiso 0.62 1 d D . P C 1
C65A C 0.5152(14) 0.1370(13) 0.0544(18) 0.127(11) Uiso 0.62 1 d D . P C 1
O65B O 0.465(2) 0.058(2) 0.020(4) 0.26(3) Uiso 0.38 1 d D . P D 2
C65B C 0.4970(19) 0.093(2) 0.006(3) 0.106(14) Uiso 0.38 1 d D . P D 2
O66 O 0.0379(11) 0.5472(11) -0.1610(15) 0.146(10) Uiso 0.5 1 d D . P E -1
C66 C 0.0018(15) 0.5791(10) -0.2304(16) 0.087(10) Uiso 0.5 1 d D . P E -1
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'
Tm Tm -0.3139 5.2483 '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 Tm1 O1 104.5(3) 2_655 .
O1 Tm1 O15 89.5(2) 2_655 2_655
O1 Tm1 O15 149.0(2) . 2_655
O1 Tm1 O15 149.0(2) 2_655 .
O1 Tm1 O15 89.5(2) . .
O15 Tm1 O15 92.3(3) 2_655 .
O1 Tm1 O6 67.35(19) 2_655 2_655
O1 Tm1 O6 85.25(19) . 2_655
O15 Tm1 O6 74.7(2) 2_655 2_655
O15 Tm1 O6 142.5(2) . 2_655
O1 Tm1 O6 85.25(19) 2_655 .
O1 Tm1 O6 67.35(19) . .
O15 Tm1 O6 142.5(2) 2_655 .
O15 Tm1 O6 74.7(2) . .
O6 Tm1 O6 135.1(3) 2_655 .
O1 Tm1 O8 74.4(2) 2_655 .
O1 Tm1 O8 132.31(19) . .
O15 Tm1 O8 77.8(2) 2_655 .
O15 Tm1 O8 75.7(2) . .
O6 Tm1 O8 132.44(18) 2_655 .
O6 Tm1 O8 65.05(18) . .
O1 Tm1 O8 132.32(19) 2_655 2_655
O1 Tm1 O8 74.4(2) . 2_655
O15 Tm1 O8 75.7(2) 2_655 2_655
O15 Tm1 O8 77.8(2) . 2_655
O6 Tm1 O8 65.05(18) 2_655 2_655
O6 Tm1 O8 132.43(18) . 2_655
O8 Tm1 O8 141.4(3) . 2_655
O1 Tm1 Fe1 106.57(15) 2_655 .
O1 Tm1 Fe1 33.67(14) . .
O15 Tm1 Fe1 162.56(14) 2_655 .
O15 Tm1 Fe1 70.46(14) . .
O6 Tm1 Fe1 117.40(14) 2_655 .
O6 Tm1 Fe1 36.68(13) . .
O8 Tm1 Fe1 99.58(13) . .
O8 Tm1 Fe1 97.43(13) 2_655 .
O1 Tm1 Fe1 33.67(14) 2_655 2_655
O1 Tm1 Fe1 106.57(15) . 2_655
O15 Tm1 Fe1 70.46(14) 2_655 2_655
O15 Tm1 Fe1 162.56(14) . 2_655
O6 Tm1 Fe1 36.68(13) 2_655 2_655
O6 Tm1 Fe1 117.40(14) . 2_655
O8 Tm1 Fe1 97.43(13) . 2_655
O8 Tm1 Fe1 99.59(13) 2_655 2_655
Fe1 Tm1 Fe1 126.89(5) . 2_655
O4 Tm2 O3 108.6(2) . .
O4 Tm2 O19 86.7(2) . .
O3 Tm2 O19 150.6(2) . .
O4 Tm2 O18 150.1(2) . .
O3 Tm2 O18 82.8(2) . .
O19 Tm2 O18 96.3(2) . .
O4 Tm2 O9 82.30(19) . .
O3 Tm2 O9 70.12(19) . .
O19 Tm2 O9 138.3(2) . .
O18 Tm2 O9 75.7(2) . .
O4 Tm2 O12 68.02(19) . .
O3 Tm2 O12 87.20(19) . .
O19 Tm2 O12 75.24(19) . .
O18 Tm2 O12 141.52(19) . .
O9 Tm2 O12 134.55(18) . .
O4 Tm2 O14 132.71(19) . .
O3 Tm2 O14 78.5(2) . .
O19 Tm2 O14 72.8(2) . .
O18 Tm2 O14 75.9(2) . .
O9 Tm2 O14 139.7(2) . .
O12 Tm2 O14 65.71(18) . .
O4 Tm2 O11 75.8(2) . .
O3 Tm2 O11 133.82(19) . .
O19 Tm2 O11 73.4(2) . .
O18 Tm2 O11 76.6(2) . .
O9 Tm2 O11 64.94(19) . .
O12 Tm2 O11 132.80(19) . .
O14 Tm2 O11 133.2(2) . .
O4 Tm2 Fe2 103.80(15) . .
O3 Tm2 Fe2 34.15(14) . .
O19 Tm2 Fe2 165.84(14) . .
O18 Tm2 Fe2 69.82(15) . .
O9 Tm2 Fe2 37.27(14) . .
O12 Tm2 Fe2 117.29(13) . .
O14 Tm2 Fe2 105.36(16) . .
O11 Tm2 Fe2 99.67(13) . .
O4 Tm2 Fe3 33.43(14) . .
O3 Tm2 Fe3 109.09(14) . .
O19 Tm2 Fe3 70.02(14) . .
O18 Tm2 Fe3 166.34(15) . .
O9 Tm2 Fe3 114.15(13) . .
O12 Tm2 Fe3 36.96(13) . .
O14 Tm2 Fe3 99.38(13) . .
O11 Tm2 Fe3 98.52(14) . .
Fe2 Tm2 Fe3 123.80(3) . .
O1 Fe1 O10 102.0(2) . .
O1 Fe1 O2 91.8(2) . .
O10 Fe1 O2 87.4(2) . .
O1 Fe1 O6 79.1(2) . .
O10 Fe1 O6 168.3(2) . .
O2 Fe1 O6 104.2(2) . .
O1 Fe1 O16 98.1(2) . .
O10 Fe1 O16 82.2(2) . .
O2 Fe1 O16 166.9(2) . .
O6 Fe1 O16 86.1(2) . .
O1 Fe1 N1 159.2(3) . .
O10 Fe1 N1 96.2(3) . .
O2 Fe1 N1 78.8(2) . .
O6 Fe1 N1 85.2(2) . .
O16 Fe1 N1 94.3(3) . .
O1 Fe1 Tm1 39.24(16) . .
O10 Fe1 Tm1 132.67(18) . .
O2 Fe1 Tm1 113.13(16) . .
O6 Fe1 Tm1 43.57(16) . .
O16 Fe1 Tm1 79.89(16) . .
N1 Fe1 Tm1 128.48(19) . .
O7 Fe2 O3 102.2(2) . .
O7 Fe2 O2 88.4(2) . .
O3 Fe2 O2 95.1(2) . .
O7 Fe2 O17 84.6(2) . .
O3 Fe2 O17 95.1(2) . .
O2 Fe2 O17 168.7(3) . .
O7 Fe2 O9 168.8(2) . .
O3 Fe2 O9 81.6(2) . .
O2 Fe2 O9 101.8(2) . .
O17 Fe2 O9 84.6(2) . .
O7 Fe2 N2 94.1(3) . .
O3 Fe2 N2 162.0(3) . .
O2 Fe2 N2 77.7(2) . .
O17 Fe2 N2 94.0(3) . .
O9 Fe2 N2 83.7(3) . .
O7 Fe2 Tm2 136.80(18) . .
O3 Fe2 Tm2 39.65(16) . .
O2 Fe2 Tm2 109.84(17) . .
O17 Fe2 Tm2 81.20(18) . .
O9 Fe2 Tm2 43.60(16) . .
N2 Fe2 Tm2 127.3(2) . .
O4 Fe3 O13 104.8(2) . 2_655
O4 Fe3 O5 93.6(3) . .
O13 Fe3 O5 86.3(2) 2_655 .
O4 Fe3 O12 79.7(2) . .
O13 Fe3 O12 165.1(2) 2_655 .
O5 Fe3 O12 107.8(2) . .
O4 Fe3 O20 96.5(2) . .
O13 Fe3 O20 80.1(2) 2_655 .
O5 Fe3 O20 164.8(3) . .
O12 Fe3 O20 85.3(2) . .
O4 Fe3 N3 159.5(3) . .
O13 Fe3 N3 93.7(2) 2_655 .
O5 Fe3 N3 78.7(2) . .
O12 Fe3 N3 84.6(2) . .
O20 Fe3 N3 95.2(2) . .
O4 Fe3 Tm2 39.02(16) . .
O13 Fe3 Tm2 134.84(16) 2_655 .
O5 Fe3 Tm2 115.1(2) . .
O12 Fe3 Tm2 43.59(15) . .
O20 Fe3 Tm2 79.74(16) . .
N3 Fe3 Tm2 128.06(19) . .
C1 O1 Fe1 119.9(5) . .
C1 O1 Tm1 132.9(5) . .
Fe1 O1 Tm1 107.1(2) . .
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 . .
C2 O2 Fe2 124.5(6) . .
C2 O2 Fe1 115.9(6) . .
Fe2 O2 Fe1 109.5(3) . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 O3 Fe2 116.6(6) . .
C3 O3 Tm2 130.9(6) . .
Fe2 O3 Tm2 106.2(2) . .
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 119.9(5) . .
C4 O4 Tm2 132.0(5) . .
Fe3 O4 Tm2 107.6(2) . .
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 124.1(2) . .
C5 O5 Fe3 124.1(2) . 2_655
Fe3 O5 Fe3 111.7(5) . 2_655
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 126.0(5) . .
C6 O6 Tm1 122.4(5) . .
Fe1 O6 Tm1 99.8(2) . .
O6 C6 C11 123.8(8) . .
O6 C6 C7 118.1(8) . .
C11 C6 C7 118.1(8) . .
C8 C7 O8 124.4(8) . .
C8 C7 C6 121.8(8) . .
O8 C7 C6 113.8(8) . .
C7 C8 C9 119.5(9) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 120.5(9) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.2(9) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C6 C11 C10 118.9(8) . .
C6 C11 C12 123.2(8) . .
C10 C11 C12 117.9(8) . .
N1 C12 C11 123.3(8) . .
N1 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C12 N1 O7 116.7(7) . .
C12 N1 Fe1 129.7(6) . .
O7 N1 Fe1 113.3(5) . .
N1 O7 Fe2 115.5(4) . .
C7 O8 C13 115.6(7) . .
C7 O8 Tm1 118.1(5) . .
C13 O8 Tm1 126.1(5) . .
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 124.5(5) . .
C14 O9 Tm2 122.3(5) . .
Fe2 O9 Tm2 99.1(2) . .
O9 C14 C19 124.3(7) . .
O9 C14 C15 117.6(7) . .
C19 C14 C15 118.2(7) . .
O11 C15 C16 124.6(8) . .
O11 C15 C14 115.2(7) . .
C16 C15 C14 120.2(8) . .
C15 C16 C17 120.8(9) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 119.5(8) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 120.2(9) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 121.1(8) . .
C14 C19 C20 122.7(8) . .
C18 C19 C20 116.1(8) . .
N2 C20 C19 122.9(8) . .
N2 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C20 N2 O10 115.2(7) . .
C20 N2 Fe2 129.4(6) . .
O10 N2 Fe2 115.4(5) . .
N2 O10 Fe1 114.8(4) . .
C15 O11 C21 114.8(7) . .
C15 O11 Tm2 116.8(5) . .
C21 O11 Tm2 127.5(5) . .
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 122.2(5) . .
C22 O12 Tm2 121.3(5) . .
Fe3 O12 Tm2 99.4(2) . .
O12 C22 C27 124.8(7) . .
O12 C22 C23 118.3(7) . .
C27 C22 C23 116.9(8) . .
C24 C23 O14 123.9(8) . .
C24 C23 C22 121.6(8) . .
O14 C23 C22 114.5(7) . .
C23 C24 C25 120.3(9) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 119.6(10) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 121.5(9) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C22 C27 C26 120.1(8) . .
C22 C27 C28 122.3(8) . .
C26 C27 C28 117.5(8) . .
N3 C28 C27 124.2(8) . .
N3 C28 H28 117.9 . .
C27 C28 H28 117.9 . .
C28 N3 O13 116.7(6) . .
C28 N3 Fe3 128.0(6) . .
O13 N3 Fe3 115.2(5) . .
N3 O13 Fe3 117.1(4) . 2_655
C23 O14 C29 114.7(7) . .
C23 O14 Tm2 116.6(5) . .
C29 O14 Tm2 127.7(6) . .
O14 C29 H29A 109.5 . .
O14 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O14 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 O15 Tm1 133.1(6) . .
C30 O16 Fe1 128.0(5) . .
O16 C30 O15 123.9(8) . .
O16 C30 C31 118.0(8) . .
O15 C30 C31 118.0(8) . .
C36 C31 C32 118.5(9) . .
C36 C31 C30 120.6(9) . .
C32 C31 C30 120.9(8) . .
C31 C32 C33 121.4(10) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 119.6(12) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 120.0(11) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.6(11) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 119.9(11) . .
C31 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C37 O17 Fe2 128.2(6) . .
C37 O18 Tm2 132.9(6) . .
O17 C37 O18 127.7(8) . .
O17 C37 C38A 112.4(9) . .
O18 C37 C38A 119.2(9) . .
O17 C37 C38B 124(2) . .
O18 C37 C38B 99.3(19) . .
C39A C38A C43A 120.0 . .
C39A C38A C37 122.6(9) . .
C43A C38A C37 117.3(9) . .
C40A C39A C38A 120.0 . .
C40A C39A H39A 120.0 . .
C38A C39A H39A 120.0 . .
C39A C40A C41A 120.0 . .
C39A C40A H40A 120.0 . .
C41A C40A H40A 120.0 . .
C42A C41A C40A 120.0 . .
C42A C41A H41A 120.0 . .
C40A C41A H41A 120.0 . .
C41A C42A C43A 120.0 . .
C41A C42A H42A 120.0 . .
C43A 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 126(3) . .
C43B C38B C37 112(3) . .
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 Tm2 135.1(5) . .
C44 O20 Fe3 130.0(6) . .
O19 C44 O20 125.0(8) . .
O19 C44 C45 116.9(7) . .
O20 C44 C45 118.1(8) . .
C50 C45 C46 119.0(8) . .
C50 C45 C44 120.7(8) . .
C46 C45 C44 120.2(8) . .
C47 C46 C45 120.8(10) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C48 C47 C46 121.1(9) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 119.2(10) . .
C47 C48 H48 120.4 . .
C49 C48 H48 120.4 . .
C48 C49 C50 120.7(11) . .
C48 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
C45 C50 C49 119.2(10) . .
C45 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
H611 O61 H612 107(10) . .
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
Tm1 O1 2.226(5) 2_655
Tm1 O1 2.226(5) .
Tm1 O15 2.278(6) 2_655
Tm1 O15 2.278(6) .
Tm1 O6 2.352(6) 2_655
Tm1 O6 2.352(6) .
Tm1 O8 2.495(6) .
Tm1 O8 2.495(6) 2_655
Tm1 Fe1 3.3632(12) .
Tm1 Fe1 3.3632(13) 2_655
Tm2 O4 2.228(5) .
Tm2 O3 2.237(6) .
Tm2 O19 2.256(6) .
Tm2 O18 2.285(6) .
Tm2 O9 2.352(6) .
Tm2 O12 2.359(5) .
Tm2 O14 2.507(6) .
Tm2 O11 2.512(6) .
Tm2 Fe2 3.3668(13) .
Tm2 Fe3 3.3750(12) .
Fe1 O1 1.951(5) .
Fe1 O10 1.969(6) .
Fe1 O2 1.999(6) .
Fe1 O6 2.038(5) .
Fe1 O16 2.075(6) .
Fe1 N1 2.109(7) .
Fe2 O7 1.957(6) .
Fe2 O3 1.968(6) .
Fe2 O2 1.996(5) .
Fe2 O17 2.043(6) .
Fe2 O9 2.065(6) .
Fe2 N2 2.106(7) .
Fe3 O4 1.950(5) .
Fe3 O13 1.980(6) 2_655
Fe3 O5 1.995(6) .
Fe3 O12 2.057(5) .
Fe3 O20 2.061(5) .
Fe3 N3 2.105(7) .
O1 C1 1.422(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.372(12) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.418(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.465(11) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.25(2) .
O5 Fe3 1.995(5) 2_655
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.348(10) .
C6 C11 1.410(12) .
C6 C7 1.411(12) .
C7 C8 1.365(12) .
C7 O8 1.392(10) .
C8 C9 1.397(13) .
C8 H8 0.9500 .
C9 C10 1.355(13) .
C9 H9 0.9500 .
C10 C11 1.413(12) .
C10 H10 0.9500 .
C11 C12 1.464(12) .
C12 N1 1.270(11) .
C12 H12 0.9500 .
N1 O7 1.377(8) .
O8 C13 1.453(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.339(9) .
C14 C19 1.398(12) .
C14 C15 1.411(12) .
C15 O11 1.370(10) .
C15 C16 1.390(12) .
C16 C17 1.394(13) .
C16 H16 0.9500 .
C17 C18 1.381(13) .
C17 H17 0.9500 .
C18 C19 1.397(12) .
C18 H18 0.9500 .
C19 C20 1.478(13) .
C20 N2 1.273(11) .
C20 H20 0.9500 .
N2 O10 1.380(9) .
O11 C21 1.455(11) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.352(10) .
C22 C27 1.397(12) .
C22 C23 1.421(11) .
C23 C24 1.374(12) .
C23 O14 1.399(10) .
C24 C25 1.379(14) .
C24 H24 0.9500 .
C25 C26 1.363(14) .
C25 H25 0.9500 .
C26 C27 1.400(13) .
C26 H26 0.9500 .
C27 C28 1.456(12) .
C28 N3 1.272(10) .
C28 H28 0.9500 .
N3 O13 1.375(8) .
O13 Fe3 1.980(6) 2_655
O14 C29 1.434(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O15 C30 1.278(10) .
O16 C30 1.267(10) .
C30 C31 1.467(12) .
C31 C36 1.391(13) .
C31 C32 1.392(14) .
C32 C33 1.395(14) .
C32 H32 0.9500 .
C33 C34 1.368(17) .
C33 H33 0.9500 .
C34 C35 1.387(18) .
C34 H34 0.9500 .
C35 C36 1.394(15) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.258(12) .
O18 C37 1.270(11) .
C37 C38A 1.543(12) .
C37 C38B 1.60(2) .
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 1.261(10) .
O20 C44 1.264(9) .
C44 C45 1.482(11) .
C45 C50 1.373(13) .
C45 C46 1.399(12) .
C46 C47 1.368(13) .
C46 H46 0.9500 .
C47 C48 1.353(15) .
C47 H47 0.9500 .
C48 C49 1.390(15) .
C48 H48 0.9500 .
C49 C50 1.404(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O61 H611 0.99(3) .
O61 H612 0.95(3) .
O62 C62 1.443(11) .
O62 H62 0.8400 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O63 C63B 1.451(16) .
O63 C63A 1.470(16) .
O64 C64 1.451(17) .
O65A C65A 1.422(17) .
O65B C65B 1.454(18) .
O66 C66 1.458(17) .
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
O61 H611 O13 0.99(3) 1.88(3) 2.873(10) 175(14) .
O61 H612 O62 0.95(3) 1.82(3) 2.752(12) 165(12) 6_565
O62 H62 O10 0.84 1.96 2.781(9) 166.7 .
