#------------------------------------------------------------------------------
#$Date: 2016-01-06 04:58:20 +0100 (Wed 06 de Jan de 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118295.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_7118295
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 Tb3, 4(H2 O), 7(C H4 O)'
_chemical_formula_sum            'C106 H135 Fe6 N6 O50 Tb3'
_chemical_formula_weight         3105.05
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.572(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.189(3)
_cell_length_b                   26.117(3)
_cell_length_c                   20.479(2)
_cell_measurement_reflns_used    11004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.25
_cell_volume                     12855(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.912
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.094
_diffrn_reflns_theta_min         1.972
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.553
_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    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             6256
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         14288
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0779P)²+33.8442P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11040
_reflns_number_total             14288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           14eik
_cod_original_cell_volume        12854(2)
_cod_database_code               7118295
_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   0.557
_shelx_estimated_absorpt_t_max   0.852
_shelxl_version_number           2013-2
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
Tb1 Tb 0.5000 0.73068(2) 0.2500 0.02319(9) Uani 1 2 d S T P . .
Tb2 Tb 0.33702(2) 0.43547(2) 0.22946(2) 0.02097(8) Uani 1 1 d . . . . .
Fe1 Fe 0.39216(3) 0.67239(3) 0.24074(4) 0.02182(16) Uani 1 1 d . . . . .
Fe2 Fe 0.33088(3) 0.56567(3) 0.23132(4) 0.02182(16) Uani 1 1 d . . . . .
Fe3 Fe 0.44174(3) 0.36533(3) 0.24510(4) 0.01939(15) Uani 1 1 d . . . . .
O1 O 0.47307(14) 0.67776(13) 0.3102(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.5033(2) 0.6531(2) 0.3845(3) 0.0358(13) Uani 1 1 d . . . . .
H1A H 0.4971 0.6709 0.4210 0.054 Uiso 1 1 calc R U . . .
H1B H 0.5430 0.6537 0.4059 0.054 Uiso 1 1 calc R U . . .
H1C H 0.4908 0.6175 0.3782 0.054 Uiso 1 1 calc R U . . .
O2 O 0.39644(13) 0.59596(13) 0.2392(2) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.4226(3) 0.5747(3) 0.2057(6) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.4281 0.5379 0.2171 0.095 Uiso 1 1 calc R U . . .
H2B H 0.4588 0.5913 0.2284 0.095 Uiso 1 1 calc R U . . .
H2C H 0.3993 0.5800 0.1482 0.095 Uiso 1 1 calc R U . . .
O3 O 0.32134(14) 0.50958(13) 0.1605(2) 0.0248(7) Uani 1 1 d . . . . .
C3 C 0.2859(3) 0.5203(2) 0.0777(3) 0.0399(14) Uani 1 1 d . . . . .
H3A H 0.2481 0.5272 0.0629 0.060 Uiso 1 1 calc R U . . .
H3B H 0.2853 0.4907 0.0478 0.060 Uiso 1 1 calc R U . . .
H3C H 0.3000 0.5503 0.0656 0.060 Uiso 1 1 calc R U . . .
O4 O 0.42920(13) 0.41561(13) 0.3038(2) 0.0244(7) Uani 1 1 d . . . . .
C4 C 0.4732(2) 0.4277(3) 0.3833(4) 0.0407(15) Uani 1 1 d . . . . .
H4A H 0.4762 0.4008 0.4189 0.061 Uiso 1 1 calc R U . . .
H4B H 0.4654 0.4605 0.3983 0.061 Uiso 1 1 calc R U . . .
H4C H 0.5083 0.4300 0.3874 0.061 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.40906(18) 0.2500 0.0228(10) Uani 1 2 d S T P . .
C5 C 0.5000 0.4615(3) 0.2500 0.066(3) Uani 1 2 d S T P . .
H5A H 0.4904 0.4740 0.1985 0.099 Uiso 0.5 1 calc R U P . .
H5B H 0.5370 0.4740 0.2920 0.099 Uiso 0.5 1 calc R U P . .
H5C H 0.4726 0.4740 0.2595 0.099 Uiso 0.5 1 calc R U P . .
O6 O 0.40885(13) 0.69535(13) 0.1614(2) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.3723(2) 0.71486(19) 0.0886(3) 0.0240(10) Uani 1 1 d . . . . .
C7 C 0.3918(2) 0.7492(2) 0.0565(3) 0.0275(11) Uani 1 1 d . . . . .
C8 C 0.3580(2) 0.7688(2) -0.0181(3) 0.0337(13) Uani 1 1 d . . . . .
H8 H 0.3722 0.7920 -0.0382 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3020(2) 0.7542(2) -0.0646(4) 0.0389(14) Uani 1 1 d . . . . .
H9 H 0.2781 0.7674 -0.1168 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2815(2) 0.7211(2) -0.0353(3) 0.0334(12) Uani 1 1 d . . . . .
H10 H 0.2434 0.7113 -0.0678 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3155(2) 0.7017(2) 0.0412(3) 0.0284(11) Uani 1 1 d . . . . .
C12 C 0.2899(2) 0.6669(2) 0.0679(3) 0.0282(11) Uani 1 1 d . . . . .
H12 H 0.2544 0.6530 0.0292 0.034 Uiso 1 1 calc R U . . .
N1 N 0.31275(17) 0.65419(15) 0.1400(3) 0.0237(9) Uani 1 1 d . . . . .
O7 O 0.28429(14) 0.61929(13) 0.1547(2) 0.0264(8) Uani 1 1 d . . . . .
O8 O 0.44829(15) 0.76104(14) 0.1083(2) 0.0298(8) Uani 1 1 d . . . . .
C13 C 0.4731(3) 0.7866(3) 0.0733(4) 0.0529(19) Uani 1 1 d . . . . .
H13A H 0.4624 0.7690 0.0242 0.079 Uiso 1 1 calc R U . . .
H13B H 0.5137 0.7860 0.1105 0.079 Uiso 1 1 calc R U . . .
H13C H 0.4603 0.8222 0.0613 0.079 Uiso 1 1 calc R U . . .
O9 O 0.36699(14) 0.50837(13) 0.3149(2) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.3686(2) 0.50774(18) 0.3820(3) 0.0222(10) Uani 1 1 d . . . . .
C15 C 0.3664(2) 0.46081(19) 0.4127(3) 0.0250(10) Uani 1 1 d . . . . .
C16 C 0.3697(2) 0.4571(2) 0.4829(3) 0.0314(12) Uani 1 1 d . . . . .
H16 H 0.3681 0.4245 0.5022 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3755(3) 0.5011(2) 0.5244(3) 0.0345(13) Uani 1 1 d . . . . .
H17 H 0.3783 0.4988 0.5729 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3770(2) 0.5483(2) 0.4953(3) 0.0313(12) Uani 1 1 d . . . . .
H18 H 0.3811 0.5784 0.5243 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3728(2) 0.55271(19) 0.4240(3) 0.0262(11) Uani 1 1 d . . . . .
C20 C 0.3774(2) 0.6043(2) 0.4006(3) 0.0277(11) Uani 1 1 d . . . . .
H20 H 0.3910 0.6310 0.4387 0.033 Uiso 1 1 calc R U . . .
N2 N 0.36389(17) 0.61502(16) 0.3304(3) 0.0253(9) Uani 1 1 d . . . . .
O10 O 0.37342(15) 0.66419(13) 0.3187(2) 0.0277(8) Uani 1 1 d . . . . .
O11 O 0.36097(15) 0.41828(13) 0.3680(2) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.3782(3) 0.3702(2) 0.4107(4) 0.0438(15) Uani 1 1 d . . . . .
H21A H 0.4129 0.3752 0.4630 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3840 0.3448 0.3809 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3492 0.3580 0.4172 0.066 Uiso 1 1 calc R U . . .
O12 O 0.36638(13) 0.39381(12) 0.15338(19) 0.0209(7) Uani 1 1 d . . . . .
C22 C 0.3299(2) 0.36588(18) 0.0892(3) 0.0223(10) Uani 1 1 d . . . . .
C23 C 0.2724(2) 0.3730(2) 0.0527(3) 0.0290(11) Uani 1 1 d . . . . .
C24 C 0.2332(2) 0.3470(2) -0.0149(4) 0.0392(14) Uani 1 1 d . . . . .
H24 H 0.1947 0.3525 -0.0381 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2498(2) 0.3125(2) -0.0494(4) 0.0426(15) Uani 1 1 d . . . . .
H25 H 0.2227 0.2945 -0.0961 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3052(2) 0.3046(2) -0.0156(3) 0.0345(13) Uani 1 1 d . . . . .
H26 H 0.3164 0.2814 -0.0398 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3457(2) 0.33008(19) 0.0537(3) 0.0239(10) Uani 1 1 d . . . . .
C28 C 0.4036(2) 0.31955(18) 0.0841(3) 0.0244(10) Uani 1 1 d . . . . .
H28A H 0.4113 0.3025 0.0503 0.029 Uiso 1 1 calc R U . . .
N3 N 0.44460(16) 0.33209(15) 0.1540(2) 0.0212(8) Uani 1 1 d . . . . .
O13 O 0.49696(13) 0.32172(13) 0.1725(2) 0.0249(7) Uani 1 1 d D . . . .
O14 O 0.25940(14) 0.40849(15) 0.0905(2) 0.0334(9) Uani 1 1 d . . . . .
C29 C 0.2009(2) 0.4190(3) 0.0522(4) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.1851 0.4320 -0.0014 0.091 Uiso 1 1 calc R U . . .
H29B H 0.1962 0.4446 0.0829 0.091 Uiso 1 1 calc R U . . .
H29C H 0.1816 0.3874 0.0491 0.091 Uiso 1 1 calc R U . . .
O15 O 0.43798(14) 0.79120(13) 0.2405(2) 0.0285(8) Uani 1 1 d . . . . .
O16 O 0.37281(15) 0.74778(13) 0.2436(2) 0.0297(8) Uani 1 1 d . . . . .
C30 C 0.3913(2) 0.7878(2) 0.2301(3) 0.0258(11) Uani 1 1 d . . . . .
C31 C 0.3537(2) 0.8335(2) 0.1978(3) 0.0312(12) Uani 1 1 d . . . . .
C32 C 0.3592(3) 0.8694(2) 0.1520(4) 0.0427(15) Uani 1 1 d . . . . .
H32 H 0.3878 0.8655 0.1435 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3232(3) 0.9105(3) 0.1193(5) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.3273 0.9348 0.0884 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2817(3) 0.9164(3) 0.1309(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.2570 0.9447 0.1078 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2756(3) 0.8814(3) 0.1759(5) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.2474 0.8861 0.1852 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3109(3) 0.8392(2) 0.2075(4) 0.0440(15) Uani 1 1 d . . . . .
H36 H 0.3054 0.8141 0.2361 0.053 Uiso 1 1 calc R U . . .
O17 O 0.26065(15) 0.54913(14) 0.2278(2) 0.0314(9) Uani 1 1 d . . . . .
O18 O 0.25765(13) 0.46326(13) 0.2206(2) 0.0259(8) Uani 1 1 d . . . . .
C37 C 0.2405(2) 0.5062(2) 0.2261(4) 0.0309(12) Uani 1 1 d . . . . .
C38 C 0.19275(19) 0.50784(19) 0.2347(4) 0.061(2) Uani 1 1 d G . . . .
C39 C 0.1906(2) 0.54516(19) 0.2812(4) 0.091(3) Uani 1 1 d G . . . .
H39 H 0.2199 0.5693 0.3091 0.109 Uiso 1 1 calc R U . . .
C40 C 0.1454(3) 0.5472(2) 0.2869(5) 0.097(4) Uani 1 1 d G . . . .
H40 H 0.1439 0.5727 0.3187 0.117 Uiso 1 1 calc R U . . .
C41 C 0.1024(2) 0.5119(3) 0.2461(5) 0.123(5) Uani 1 1 d G . . . .
H41 H 0.0715 0.5133 0.2500 0.148 Uiso 1 1 calc R U . . .
C42 C 0.1046(2) 0.4746(3) 0.1996(4) 0.122(5) Uani 1 1 d G . . . .
H42 H 0.0752 0.4505 0.1717 0.146 Uiso 1 1 calc R U . . .
C43 C 0.1497(2) 0.4726(2) 0.1938(4) 0.080(3) Uani 1 1 d G . . . .
H43 H 0.1512 0.4471 0.1620 0.096 Uiso 1 1 calc R U . . .
O19 O 0.32305(14) 0.34950(13) 0.2345(2) 0.0274(8) Uani 1 1 d . . . . .
O20 O 0.39561(14) 0.30707(13) 0.2499(2) 0.0245(7) Uani 1 1 d . . . . .
C44 C 0.3493(2) 0.30931(18) 0.2421(3) 0.0223(10) Uani 1 1 d . . . . .
C45 C 0.3256(2) 0.2595(2) 0.2470(3) 0.0271(11) Uani 1 1 d . . . . .
C46 C 0.2703(2) 0.2586(2) 0.2240(3) 0.0323(12) Uani 1 1 d . . . . .
H46 H 0.2483 0.2888 0.2048 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2479(3) 0.2133(2) 0.2295(4) 0.0397(14) Uani 1 1 d . . . . .
H47 H 0.2102 0.2124 0.2132 0.048 Uiso 1 1 calc R U . . .
C48 C 0.2793(3) 0.1700(2) 0.2581(4) 0.0415(15) Uani 1 1 d . . . . .
H48 H 0.2638 0.1391 0.2619 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3346(3) 0.1712(2) 0.2818(4) 0.0431(15) Uani 1 1 d . . . . .
H49 H 0.3567 0.1411 0.3021 0.052 Uiso 1 1 calc R U . . .
C50 C 0.3573(2) 0.2164(2) 0.2759(4) 0.0361(13) Uani 1 1 d . . . . .
H50 H 0.3949 0.2171 0.2919 0.043 Uiso 1 1 calc R U . . .
O61 O 0.5156(2) 0.2562(3) 0.0784(3) 0.0796(19) Uani 1 1 d D . . . .
H611 H 0.512(4) 0.275(3) 0.116(5) 0.119 Uiso 1 1 d D U . . .
H612 H 0.482(2) 0.262(4) 0.029(4) 0.119 Uiso 1 1 d D U . . .
O62 O 0.41137(18) 0.73662(16) 0.4386(2) 0.0415(10) Uani 1 1 d D . . . .
H62 H 0.3951 0.7183 0.3977 0.062 Uiso 1 1 calc R U . . .
C62 C 0.3888(4) 0.7877(3) 0.4183(5) 0.069(2) Uani 1 1 d D . . . .
H62A H 0.4029 0.8074 0.4669 0.104 Uiso 1 1 calc R U . . .
H62B H 0.3481 0.7860 0.3876 0.104 Uiso 1 1 calc R U . . .
H62C H 0.4000 0.8044 0.3866 0.104 Uiso 1 1 calc R U . . .
O63A O 0.4230(5) 0.1536(5) 0.1946(7) 0.079(3) Uiso 0.5 1 d D U P A 1
O63B O 0.4154(7) 0.1494(6) 0.1211(10) 0.115(5) Uiso 0.5 1 d D U P A 2
C63 C 0.4188(5) 0.2009(4) 0.1598(7) 0.104(4) Uani 1 1 d D U . . .
O64A O 0.0808(8) 0.5864(8) -0.0122(11) 0.136(6) Uiso 0.5 1 d D . P B 1
C64A C 0.1412(9) 0.5824(11) 0.0490(14) 0.087(7) Uiso 0.5 1 d D . P B 1
O64B O 0.1572(11) 0.5904(11) 0.0442(16) 0.168(11) Uiso 0.5 1 d . . P C 2
O65A O 0.5149(7) 0.1589(6) 0.1290(10) 0.109(5) Uiso 0.5 1 d . . P D 1
O65B O 0.5171(7) 0.1480(6) 0.0742(11) 0.122(5) Uiso 0.5 1 d D . P E 2
C65B C 0.5048(10) 0.0986(8) 0.0280(13) 0.102(7) Uiso 0.5 1 d D . P E 2
O66 O 0.0296(12) 0.5467(10) -0.1724(16) 0.224(12) Uiso 0.5 1 d D . P F -1
C66 C -0.0009(11) 0.5916(9) -0.2232(13) 0.105(7) Uiso 0.5 1 d D . P F -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'
Tb Tb -0.1723 4.1537 '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 Tb1 O1 104.94(18) 2_655 .
O1 Tb1 O15 149.47(13) 2_655 .
O1 Tb1 O15 88.07(12) . .
O1 Tb1 O15 88.07(12) 2_655 2_655
O1 Tb1 O15 149.47(13) . 2_655
O15 Tb1 O15 94.41(17) . 2_655
O1 Tb1 O6 86.11(11) 2_655 .
O1 Tb1 O6 66.34(12) . .
O15 Tb1 O6 73.83(12) . .
O15 Tb1 O6 143.29(12) 2_655 .
O1 Tb1 O6 66.35(12) 2_655 2_655
O1 Tb1 O6 86.11(11) . 2_655
O15 Tb1 O6 143.29(12) . 2_655
O15 Tb1 O6 73.83(12) 2_655 2_655
O6 Tb1 O6 134.71(16) . 2_655
O1 Tb1 O8 130.63(12) 2_655 2_655
O1 Tb1 O8 74.44(12) . 2_655
O15 Tb1 O8 79.16(12) . 2_655
O15 Tb1 O8 76.17(12) 2_655 2_655
O6 Tb1 O8 132.44(11) . 2_655
O6 Tb1 O8 64.36(11) 2_655 2_655
O1 Tb1 O8 74.44(12) 2_655 .
O1 Tb1 O8 130.63(12) . .
O15 Tb1 O8 76.17(12) . .
O15 Tb1 O8 79.16(12) 2_655 .
O6 Tb1 O8 64.36(11) . .
O6 Tb1 O8 132.43(11) 2_655 .
O8 Tb1 O8 143.36(17) 2_655 .
O1 Tb1 Fe1 106.97(9) 2_655 .
O1 Tb1 Fe1 33.19(8) . .
O15 Tb1 Fe1 69.40(8) . .
O15 Tb1 Fe1 163.66(8) 2_655 .
O6 Tb1 Fe1 36.03(8) . .
O6 Tb1 Fe1 117.66(8) 2_655 .
O8 Tb1 Fe1 97.78(8) 2_655 .
O8 Tb1 Fe1 98.39(8) . .
O1 Tb1 Fe1 33.19(8) 2_655 2_655
O1 Tb1 Fe1 106.97(9) . 2_655
O15 Tb1 Fe1 163.66(8) . 2_655
O15 Tb1 Fe1 69.40(8) 2_655 2_655
O6 Tb1 Fe1 117.66(8) . 2_655
O6 Tb1 Fe1 36.03(8) 2_655 2_655
O8 Tb1 Fe1 98.39(8) 2_655 2_655
O8 Tb1 Fe1 97.78(8) . 2_655
Fe1 Tb1 Fe1 126.85(3) . 2_655
O4 Tb2 O3 110.68(12) . .
O4 Tb2 O19 85.39(12) . .
O3 Tb2 O19 151.47(13) . .
O4 Tb2 O18 150.13(12) . .
O3 Tb2 O18 81.18(12) . .
O19 Tb2 O18 96.54(12) . .
O4 Tb2 O9 83.63(11) . .
O3 Tb2 O9 68.86(12) . .
O19 Tb2 O9 138.33(12) . .
O18 Tb2 O9 75.16(11) . .
O4 Tb2 O12 67.18(11) . .
O3 Tb2 O12 90.18(11) . .
O19 Tb2 O12 74.08(11) . .
O18 Tb2 O12 142.00(11) . .
O9 Tb2 O12 135.47(11) . .
O4 Tb2 O14 130.76(11) . .
O3 Tb2 O14 78.66(13) . .
O19 Tb2 O14 73.12(13) . .
O18 Tb2 O14 77.52(12) . .
O9 Tb2 O14 140.06(12) . .
O12 Tb2 O14 64.49(11) . .
O4 Tb2 O11 75.02(12) . .
O3 Tb2 O11 132.06(11) . .
O19 Tb2 O11 73.81(12) . .
O18 Tb2 O11 76.95(12) . .
O9 Tb2 O11 64.52(11) . .
O12 Tb2 O11 131.60(11) . .
O14 Tb2 O11 135.06(12) . .
O4 Tb2 Fe2 105.65(9) . .
O3 Tb2 Fe2 33.64(9) . .
O19 Tb2 Fe2 164.67(8) . .
O18 Tb2 Fe2 68.56(8) . .
O9 Tb2 Fe2 36.55(8) . .
O12 Tb2 Fe2 119.73(8) . .
O14 Tb2 Fe2 105.73(9) . .
O11 Tb2 Fe2 98.42(8) . .
O4 Tb2 Fe3 32.90(8) . .
O3 Tb2 Fe3 111.53(8) . .
O19 Tb2 Fe3 69.13(8) . .
O18 Tb2 Fe3 165.66(9) . .
O9 Tb2 Fe3 114.95(8) . .
O12 Tb2 Fe3 36.43(8) . .
O14 Tb2 Fe3 97.95(8) . .
O11 Tb2 Fe3 97.78(8) . .
Fe2 Tb2 Fe3 125.706(17) . .
O1 Fe1 O10 101.23(15) . .
O1 Fe1 O2 91.30(14) . .
O10 Fe1 O2 87.33(14) . .
O1 Fe1 O6 79.74(14) . .
O10 Fe1 O6 169.00(14) . .
O2 Fe1 O6 103.63(14) . .
O1 Fe1 O16 98.55(15) . .
O10 Fe1 O16 82.77(14) . .
O2 Fe1 O16 167.20(14) . .
O6 Fe1 O16 86.25(14) . .
O1 Fe1 N1 159.26(15) . .
O10 Fe1 N1 96.41(16) . .
O2 Fe1 N1 78.64(15) . .
O6 Fe1 N1 85.03(15) . .
O16 Fe1 N1 94.38(15) . .
O1 Fe1 Tb1 39.54(10) . .
O10 Fe1 Tb1 132.57(11) . .
O2 Fe1 Tb1 112.51(9) . .
O6 Fe1 Tb1 43.89(10) . .
O16 Fe1 Tb1 80.24(10) . .
N1 Fe1 Tb1 128.69(11) . .
O7 Fe2 O3 101.43(15) . .
O7 Fe2 O2 88.80(14) . .
O3 Fe2 O2 94.77(14) . .
O7 Fe2 O17 84.09(14) . .
O3 Fe2 O17 95.52(15) . .
O2 Fe2 O17 168.48(14) . .
O7 Fe2 O9 168.44(14) . .
O3 Fe2 O9 82.13(14) . .
O2 Fe2 O9 101.94(14) . .
O17 Fe2 O9 84.62(14) . .
O7 Fe2 N2 93.66(16) . .
O3 Fe2 N2 163.04(16) . .
O2 Fe2 N2 77.70(15) . .
O17 Fe2 N2 93.68(16) . .
O9 Fe2 N2 84.59(15) . .
O7 Fe2 Tb2 136.09(11) . .
O3 Fe2 Tb2 40.04(10) . .
O2 Fe2 Tb2 110.08(10) . .
O17 Fe2 Tb2 81.23(10) . .
O9 Fe2 Tb2 43.78(9) . .
N2 Fe2 Tb2 128.31(12) . .
O4 Fe3 O13 104.88(15) . 2_655
O4 Fe3 O5 92.08(14) . .
O13 Fe3 O5 87.39(12) 2_655 .
O4 Fe3 O12 80.90(13) . .
O13 Fe3 O12 165.31(13) 2_655 .
O5 Fe3 O12 106.09(12) . .
O4 Fe3 O20 96.37(14) . .
O13 Fe3 O20 80.47(13) 2_655 .
O5 Fe3 O20 166.64(14) . .
O12 Fe3 O20 85.51(13) . .
O4 Fe3 N3 160.25(16) . .
O13 Fe3 N3 92.72(15) 2_655 .
O5 Fe3 N3 79.61(13) . .
O12 Fe3 N3 84.22(14) . .
O20 Fe3 N3 95.34(14) . .
O4 Fe3 Tb2 39.32(10) . .
O13 Fe3 Tb2 135.68(10) 2_655 .
O5 Fe3 Tb2 112.81(11) . .
O12 Fe3 Tb2 44.34(9) . .
O20 Fe3 Tb2 80.05(10) . .
N3 Fe3 Tb2 128.44(11) . .
C1 O1 Fe1 120.8(3) . .
C1 O1 Tb1 131.9(3) . .
Fe1 O1 Tb1 107.27(15) . .
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 124.7(3) . .
C2 O2 Fe1 117.4(4) . .
Fe2 O2 Fe1 109.37(15) . .
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 115.8(3) . .
C3 O3 Tb2 131.0(3) . .
Fe2 O3 Tb2 106.32(15) . .
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 119.4(3) . .
C4 O4 Tb2 132.2(3) . .
Fe3 O4 Tb2 107.78(15) . .
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 124.76(11) . .
C5 O5 Fe3 124.76(11) . 2_655
Fe3 O5 Fe3 110.5(2) . 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 126.7(3) . .
C6 O6 Tb1 122.3(3) . .
Fe1 O6 Tb1 100.07(14) . .
O6 C6 C11 123.7(4) . .
O6 C6 C7 118.7(4) . .
C11 C6 C7 117.6(5) . .
C8 C7 O8 124.1(5) . .
C8 C7 C6 122.2(5) . .
O8 C7 C6 113.7(4) . .
C7 C8 C9 119.0(5) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C6 119.8(5) . .
C10 C11 C12 117.3(5) . .
C6 C11 C12 122.9(5) . .
N1 C12 C11 123.6(5) . .
N1 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C12 N1 O7 116.3(4) . .
C12 N1 Fe1 129.7(3) . .
O7 N1 Fe1 113.6(3) . .
N1 O7 Fe2 114.6(3) . .
C7 O8 C13 115.8(4) . .
C7 O8 Tb1 118.8(3) . .
C13 O8 Tb1 125.2(3) . .
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 124.2(3) . .
C14 O9 Tb2 121.6(3) . .
Fe2 O9 Tb2 99.68(14) . .
O9 C14 C15 119.1(4) . .
O9 C14 C19 123.3(4) . .
C15 C14 C19 117.6(5) . .
C16 C15 O11 122.7(5) . .
C16 C15 C14 122.3(5) . .
O11 C15 C14 114.9(4) . .
C17 C16 C15 119.5(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 119.9(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 121.3(5) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 119.4(5) . .
C18 C19 C20 116.7(5) . .
C14 C19 C20 123.7(5) . .
N2 C20 C19 122.8(5) . .
N2 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C20 N2 O10 116.0(4) . .
C20 N2 Fe2 128.4(4) . .
O10 N2 Fe2 115.6(3) . .
N2 O10 Fe1 115.0(3) . .
C15 O11 C21 115.1(4) . .
C15 O11 Tb2 116.7(3) . .
C21 O11 Tb2 127.4(3) . .
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 122.7(3) . .
C22 O12 Tb2 120.0(3) . .
Fe3 O12 Tb2 99.24(13) . .
O12 C22 C23 119.4(4) . .
O12 C22 C27 123.6(4) . .
C23 C22 C27 116.9(4) . .
C24 C23 O14 123.8(5) . .
C24 C23 C22 121.9(5) . .
O14 C23 C22 114.3(4) . .
C23 C24 C25 120.0(5) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.7(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 121.2(5) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 120.2(5) . .
C26 C27 C28 116.8(4) . .
C22 C27 C28 122.9(4) . .
N3 C28 C27 123.4(4) . .
N3 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
C28 N3 O13 116.4(4) . .
C28 N3 Fe3 127.9(3) . .
O13 N3 Fe3 115.7(3) . .
N3 O13 Fe3 116.5(3) . 2_655
C23 O14 C29 115.8(4) . .
C23 O14 Tb2 117.3(3) . .
C29 O14 Tb2 125.9(3) . .
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 Tb1 133.0(3) . .
C30 O16 Fe1 128.3(3) . .
O15 C30 O16 125.0(5) . .
O15 C30 C31 118.0(5) . .
O16 C30 C31 117.0(4) . .
C36 C31 C32 118.9(5) . .
C36 C31 C30 121.3(5) . .
C32 C31 C30 119.7(5) . .
C33 C32 C31 120.0(6) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.5(7) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 120.3(7) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.5(7) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C31 C36 C35 120.6(7) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C37 O17 Fe2 129.0(3) . .
C37 O18 Tb2 134.1(3) . .
O17 C37 O18 126.5(5) . .
O17 C37 C38 115.0(4) . .
O18 C37 C38 118.5(4) . .
C39 C38 C43 120.0 . .
C39 C38 C37 120.4(4) . .
C43 C38 C37 119.5(4) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
C44 O19 Tb2 135.4(3) . .
C44 O20 Fe3 129.4(3) . .
O19 C44 O20 125.9(4) . .
O19 C44 C45 117.3(4) . .
O20 C44 C45 116.8(4) . .
C50 C45 C46 120.0(5) . .
C50 C45 C44 121.2(5) . .
C46 C45 C44 118.7(5) . .
C47 C46 C45 119.6(6) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C48 C47 C46 120.6(5) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 119.7(5) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C50 C49 C48 120.2(6) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C45 C50 C49 119.9(5) . .
C45 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
H611 O61 H612 105(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
Tb1 O1 2.269(3) 2_655
Tb1 O1 2.269(3) .
Tb1 O15 2.327(3) .
Tb1 O15 2.327(3) 2_655
Tb1 O6 2.397(3) .
Tb1 O6 2.397(3) 2_655
Tb1 O8 2.522(4) 2_655
Tb1 O8 2.522(4) .
Tb1 Fe1 3.4036(7) .
Tb1 Fe1 3.4036(7) 2_655
Tb2 O4 2.275(3) .
Tb2 O3 2.283(3) .
Tb2 O19 2.295(3) .
Tb2 O18 2.335(3) .
Tb2 O9 2.391(3) .
Tb2 O12 2.421(3) .
Tb2 O14 2.532(4) .
Tb2 O11 2.547(3) .
Tb2 Fe2 3.4063(8) .
Tb2 Fe3 3.4192(7) .
Fe1 O1 1.951(3) .
Fe1 O10 1.970(3) .
Fe1 O2 2.001(3) .
Fe1 O6 2.034(3) .
Fe1 O16 2.058(4) .
Fe1 N1 2.104(4) .
Fe2 O7 1.962(3) .
Fe2 O3 1.966(3) .
Fe2 O2 1.991(3) .
Fe2 O17 2.056(3) .
Fe2 O9 2.058(3) .
Fe2 N2 2.118(4) .
Fe3 O4 1.950(3) .
Fe3 O13 1.980(3) 2_655
Fe3 O5 2.003(3) .
Fe3 O12 2.057(3) .
Fe3 O20 2.071(3) .
Fe3 N3 2.103(4) .
O1 C1 1.408(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.399(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.426(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.423(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.370(10) .
O5 Fe3 2.003(3) 2_655
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.347(6) .
C6 C11 1.409(7) .
C6 C7 1.410(7) .
C7 C8 1.364(8) .
C7 O8 1.397(6) .
C8 C9 1.397(8) .
C8 H8 0.9500 .
C9 C10 1.368(8) .
C9 H9 0.9500 .
C10 C11 1.390(7) .
C10 H10 0.9500 .
C11 C12 1.464(7) .
C12 N1 1.273(7) .
C12 H12 0.9500 .
N1 O7 1.376(5) .
O8 C13 1.440(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.347(6) .
C14 C15 1.396(7) .
C14 C19 1.420(7) .
C15 C16 1.388(7) .
C15 O11 1.390(6) .
C16 C17 1.383(8) .
C16 H16 0.9500 .
C17 C18 1.382(8) .
C17 H17 0.9500 .
C18 C19 1.398(7) .
C18 H18 0.9500 .
C19 C20 1.461(7) .
C20 N2 1.287(7) .
C20 H20 0.9500 .
N2 O10 1.364(5) .
O11 C21 1.449(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.344(6) .
C22 C23 1.410(7) .
C22 C27 1.412(7) .
C23 C24 1.375(8) .
C23 O14 1.391(6) .
C24 C25 1.390(8) .
C24 H24 0.9500 .
C25 C26 1.368(8) .
C25 H25 0.9500 .
C26 C27 1.396(7) .
C26 H26 0.9500 .
C27 C28 1.458(7) .
C28 N3 1.283(6) .
C28 H28A 0.9500 .
N3 O13 1.377(5) .
O13 Fe3 1.980(3) 2_655
O14 C29 1.445(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O15 C30 1.258(6) .
O16 C30 1.275(6) .
C30 C31 1.499(7) .
C31 C36 1.380(8) .
C31 C32 1.399(8) .
C32 C33 1.380(9) .
C32 H32 0.9500 .
C33 C34 1.370(11) .
C33 H33 0.9500 .
C34 C35 1.379(11) .
C34 H34 0.9500 .
C35 C36 1.392(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.256(6) .
O18 C37 1.259(6) .
C37 C38 1.502(6) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 H43 0.9500 .
O19 C44 1.257(6) .
O20 C44 1.268(6) .
C44 C45 1.503(6) .
C45 C50 1.362(8) .
C45 C46 1.402(7) .
C46 C47 1.387(7) .
C46 H46 0.9500 .
C47 C48 1.362(9) .
C47 H47 0.9500 .
C48 C49 1.395(9) .
C48 H48 0.9500 .
C49 C50 1.393(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O61 H611 0.97(3) .
O61 H612 0.93(3) .
O62 C62 1.440(8) .
O62 H62 0.8400 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O63A C63 1.397(12) .
O63B C63 1.535(13) .
O64A C64A 1.477(16) .
O65B C65B 1.516(15) .
O66 C66 1.484(16) .
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 0.97(3) 1.89(3) 2.851(6) 168(9) .
O61 H612 O62 0.93(3) 1.84(3) 2.756(7) 169(10) 6_565
O62 H62 O10 0.84 1.96 2.785(5) 165.6 .
