#------------------------------------------------------------------------------
#$Date: 2016-01-06 05:58:20 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118296.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_7118296
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 Dy3 Fe6 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Dy3 Fe6 N6 O51'
_chemical_formula_weight         3175.89
_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                 125.139(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2726(9)
_cell_length_b                   26.0163(8)
_cell_length_c                   20.8386(6)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      2.37
_cell_volume                     12977.8(7)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82251
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         30.419
_diffrn_reflns_theta_min         2.370
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.426
_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    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             6404
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.644
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.549
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         13684
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.547
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+35.6064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11049
_reflns_number_total             13684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           ikfe6dy3_sq
_cod_database_code               7118296
_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   0.689
_shelx_estimated_absorpt_t_max   0.906
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
Dy1 Dy 0.5000 0.72741(2) 0.2500 0.04048(14) Uani 1 2 d S T P . .
Dy2 Dy 0.33641(2) 0.43113(2) 0.23012(2) 0.03585(12) Uani 1 1 d . . . . .
Fe1 Fe 0.39203(4) 0.66905(4) 0.23953(6) 0.0379(2) Uani 1 1 d . . . . .
Fe2 Fe 0.33013(4) 0.56186(4) 0.22986(6) 0.0370(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44144(4) 0.36278(3) 0.24478(5) 0.0342(2) Uani 1 1 d . . . . .
O1 O 0.4734(2) 0.67410(19) 0.3086(3) 0.0428(10) Uani 1 1 d . . . . .
C1 C 0.5031(4) 0.6492(4) 0.3826(4) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.4944 0.6658 0.4166 0.085 Uiso 1 1 calc R U . . .
H1B H 0.5433 0.6517 0.4068 0.085 Uiso 1 1 calc R U . . .
H1C H 0.4921 0.6129 0.3755 0.085 Uiso 1 1 calc R U . . .
O2 O 0.39556(19) 0.59206(17) 0.2373(3) 0.0379(10) Uani 1 1 d . . . . .
C2 C 0.4237(5) 0.5712(4) 0.2088(9) 0.091(4) Uani 1 1 d . . . . .
H2A H 0.4630 0.5660 0.2522 0.136 Uiso 1 1 calc R U . . .
H2B H 0.4214 0.5946 0.1703 0.136 Uiso 1 1 calc R U . . .
H2C H 0.4069 0.5381 0.1838 0.136 Uiso 1 1 calc R U . . .
O3 O 0.3208(2) 0.50446(17) 0.1616(3) 0.0373(10) Uani 1 1 d . . . . .
C3 C 0.2868(4) 0.5128(4) 0.0791(4) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.2478 0.5170 0.0609 0.086 Uiso 1 1 calc R U . . .
H3B H 0.2899 0.4833 0.0526 0.086 Uiso 1 1 calc R U . . .
H3C H 0.2993 0.5439 0.0669 0.086 Uiso 1 1 calc R U . . .
O4 O 0.4291(2) 0.41289(19) 0.3032(3) 0.0416(10) Uani 1 1 d . . . . .
C4 C 0.4736(4) 0.4252(4) 0.3825(5) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.4757 0.3990 0.4179 0.100 Uiso 1 1 calc R U . . .
H4B H 0.4666 0.4589 0.3963 0.100 Uiso 1 1 calc R U . . .
H4C H 0.5090 0.4262 0.3874 0.100 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4066(2) 0.2500 0.0325(12) Uani 1 2 d S T P . .
C5 C 0.5000 0.4574(5) 0.2500 0.103(7) Uani 1 2 d S T P . .
H5A H 0.5327 0.4700 0.2529 0.155 Uiso 0.5 1 calc R U P . .
H5B H 0.4659 0.4700 0.2017 0.155 Uiso 0.5 1 calc R U P . .
H5C H 0.5014 0.4700 0.2954 0.155 Uiso 0.5 1 calc R U P . .
O6 O 0.4081(2) 0.69202(18) 0.1609(3) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.3722(3) 0.7115(3) 0.0900(4) 0.0413(15) Uani 1 1 d . . . . .
C7 C 0.3919(3) 0.7469(3) 0.0588(4) 0.0469(16) Uani 1 1 d . . . . .
C8 C 0.3572(4) 0.7668(3) -0.0156(5) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.3713 0.7904 -0.0349 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3015(4) 0.7525(4) -0.0622(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.2776 0.7656 -0.1140 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2805(4) 0.7191(3) -0.0336(5) 0.0539(18) Uani 1 1 d . . . . .
H10 H 0.2421 0.7098 -0.0658 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3150(3) 0.6990(3) 0.0423(4) 0.0439(15) Uani 1 1 d . . . . .
C12 C 0.2890(3) 0.6642(3) 0.0674(5) 0.0476(16) Uani 1 1 d . . . . .
H12 H 0.2532 0.6506 0.0285 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3117(2) 0.6511(2) 0.1385(4) 0.0426(13) Uani 1 1 d . . . . .
O7 O 0.2835(2) 0.61584(19) 0.1531(3) 0.0460(11) Uani 1 1 d . . . . .
O8 O 0.4478(2) 0.7588(2) 0.1100(3) 0.0533(13) Uani 1 1 d . . . . .
C13 C 0.4732(5) 0.7857(6) 0.0767(7) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.4647 0.7673 0.0299 0.142 Uiso 1 1 calc R U . . .
H13B H 0.5138 0.7871 0.1155 0.142 Uiso 1 1 calc R U . . .
H13C H 0.4582 0.8207 0.0622 0.142 Uiso 1 1 calc R U . . .
O9 O 0.3658(2) 0.50442(16) 0.3129(3) 0.0358(10) Uani 1 1 d . . . . .
C14 C 0.3682(3) 0.5043(2) 0.3794(4) 0.0361(13) Uani 1 1 d . . . . .
C15 C 0.3666(3) 0.4574(3) 0.4114(4) 0.0402(14) Uani 1 1 d . . . . .
C16 C 0.3702(3) 0.4541(3) 0.4800(4) 0.0488(17) Uani 1 1 d . . . . .
H16 H 0.3688 0.4216 0.4996 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3761(4) 0.4992(3) 0.5208(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.3792 0.4974 0.5686 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3774(3) 0.5459(3) 0.4916(4) 0.0487(17) Uani 1 1 d . . . . .
H18 H 0.3818 0.5763 0.5199 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3724(3) 0.5498(3) 0.4204(4) 0.0414(15) Uani 1 1 d . . . . .
C20 C 0.3766(3) 0.6008(3) 0.3969(4) 0.0440(16) Uani 1 1 d . . . . .
H20 H 0.3898 0.6278 0.4343 0.053 Uiso 1 1 calc R U . . .
N2 N 0.3630(3) 0.6114(2) 0.3274(4) 0.0415(13) Uani 1 1 d . . . . .
O10 O 0.3719(2) 0.66134(18) 0.3141(3) 0.0458(11) Uani 1 1 d . . . . .
O11 O 0.3605(2) 0.41443(18) 0.3667(3) 0.0435(11) Uani 1 1 d . . . . .
C21 C 0.3756(6) 0.3660(3) 0.4088(6) 0.084(4) Uani 1 1 d . . . . .
H21A H 0.4088 0.3710 0.4625 0.126 Uiso 1 1 calc R U . . .
H21B H 0.3838 0.3405 0.3820 0.126 Uiso 1 1 calc R U . . .
H21C H 0.3446 0.3539 0.4103 0.126 Uiso 1 1 calc R U . . .
O12 O 0.36509(19) 0.39149(17) 0.1543(3) 0.0372(9) Uani 1 1 d . . . . .
C22 C 0.3285(3) 0.3641(3) 0.0895(4) 0.0395(14) Uani 1 1 d . . . . .
C23 C 0.2713(3) 0.3701(3) 0.0547(5) 0.0490(17) Uani 1 1 d . . . . .
C24 C 0.2314(4) 0.3455(4) -0.0148(6) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.1928 0.3507 -0.0374 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2479(4) 0.3132(5) -0.0514(7) 0.088(4) Uani 1 1 d . . . . .
H25 H 0.2207 0.2965 -0.0993 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3037(4) 0.3057(4) -0.0176(5) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.3149 0.2832 -0.0421 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3447(3) 0.3306(3) 0.0523(4) 0.0465(16) Uani 1 1 d . . . . .
C28 C 0.4029(3) 0.3203(3) 0.0832(4) 0.0431(15) Uani 1 1 d . . . . .
H28A H 0.4109 0.3052 0.0492 0.052 Uiso 1 1 calc R U . . .
N3 N 0.4434(2) 0.3304(2) 0.1532(3) 0.0385(12) Uani 1 1 d . . . . .
O13 O 0.4960(2) 0.31947(19) 0.1729(3) 0.0433(11) Uani 1 1 d . . . . .
O14 O 0.2575(2) 0.4031(2) 0.0940(3) 0.0533(13) Uani 1 1 d . . . . .
C29 C 0.1991(4) 0.4104(6) 0.0580(8) 0.115(6) Uani 1 1 d . . . . .
H29A H 0.1791 0.4095 0.0008 0.172 Uiso 1 1 calc R U . . .
H29B H 0.1931 0.4438 0.0738 0.172 Uiso 1 1 calc R U . . .
H29C H 0.1852 0.3830 0.0747 0.172 Uiso 1 1 calc R U . . .
O15 O 0.4388(2) 0.7882(2) 0.2402(3) 0.0496(12) Uani 1 1 d . . . . .
O16 O 0.3726(2) 0.74512(19) 0.2423(3) 0.0507(12) Uani 1 1 d . . . . .
C30 C 0.3920(3) 0.7860(3) 0.2306(4) 0.0412(14) Uani 1 1 d . . . . .
C31 C 0.3542(3) 0.8311(3) 0.1979(5) 0.0530(18) Uani 1 1 d . . . . .
C32 C 0.3608(4) 0.8682(3) 0.1541(6) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.3903 0.8647 0.1478 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3244(5) 0.9097(4) 0.1203(7) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.3285 0.9339 0.0900 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2829(5) 0.9157(5) 0.1306(9) 0.102(4) Uani 1 1 d . . . . .
H34 H 0.2576 0.9437 0.1066 0.123 Uiso 1 1 calc R U . . .
C35 C 0.2775(5) 0.8790(5) 0.1784(8) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.2501 0.8842 0.1886 0.104 Uiso 1 1 calc R U . . .
C36 C 0.3114(4) 0.8376(4) 0.2083(6) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.3061 0.8125 0.2367 0.078 Uiso 1 1 calc R U . . .
O17 O 0.2596(2) 0.5450(2) 0.2252(3) 0.0517(13) Uani 1 1 d . . . . .
O18 O 0.2569(2) 0.4589(2) 0.2200(3) 0.0464(11) Uani 1 1 d . . . . .
C37 C 0.2389(4) 0.5011(3) 0.2231(6) 0.060(2) Uani 1 1 d D U . . .
C38A C 0.1849(6) 0.5026(7) 0.2184(12) 0.079(6) Uiso 0.5 1 d DG U P A 1
C39A C 0.1793(7) 0.5405(7) 0.2605(11) 0.096(7) Uiso 0.5 1 d G U P A 1
H39A H 0.2079 0.5655 0.2890 0.115 Uiso 0.5 1 calc R U P A 1
C40A C 0.1320(9) 0.5418(8) 0.2607(12) 0.109(8) Uiso 0.5 1 d G U P A 1
H40A H 0.1281 0.5677 0.2895 0.131 Uiso 0.5 1 calc R U P A 1
C41A C 0.0902(7) 0.5052(9) 0.2189(15) 0.134(11) Uiso 0.5 1 d G U P A 1
H41A H 0.0578 0.5061 0.2191 0.161 Uiso 0.5 1 calc R U P A 1
C42A C 0.0958(8) 0.4674(9) 0.1769(15) 0.160(13) Uiso 0.5 1 d G U P A 1
H42A H 0.0673 0.4424 0.1483 0.192 Uiso 0.5 1 calc R U P A 1
C43A C 0.1432(9) 0.4660(7) 0.1766(13) 0.110(8) Uiso 0.5 1 d G U P A 1
H43A H 0.1470 0.4401 0.1479 0.132 Uiso 0.5 1 calc R U P A 1
C38B C 0.1991(7) 0.5067(7) 0.2487(11) 0.077(6) Uiso 0.5 1 d DG U P A 2
C39B C 0.2008(7) 0.5432(6) 0.2987(10) 0.081(6) Uiso 0.5 1 d G U P A 2
H39B H 0.2319 0.5657 0.3273 0.098 Uiso 0.5 1 calc R U P A 2
C40B C 0.1570(8) 0.5467(7) 0.3069(11) 0.105(8) Uiso 0.5 1 d G U P A 2
H40B H 0.1582 0.5717 0.3411 0.126 Uiso 0.5 1 calc R U P A 2
C41B C 0.1116(7) 0.5137(9) 0.2651(14) 0.130(10) Uiso 0.5 1 d G U P A 2
H41B H 0.0816 0.5162 0.2707 0.156 Uiso 0.5 1 calc R U P A 2
C42B C 0.1099(8) 0.4773(9) 0.2150(14) 0.136(10) Uiso 0.5 1 d G U P A 2
H42B H 0.0788 0.4547 0.1864 0.163 Uiso 0.5 1 calc R U P A 2
C43B C 0.1537(9) 0.4737(8) 0.2068(12) 0.136(10) Uiso 0.5 1 d G U P A 2
H43B H 0.1525 0.4488 0.1726 0.163 Uiso 0.5 1 calc R U P A 2
O19 O 0.3239(2) 0.34465(19) 0.2359(3) 0.0458(11) Uani 1 1 d . . . . .
O20 O 0.3966(2) 0.30351(19) 0.2501(3) 0.0438(11) Uani 1 1 d . . . . .
C44 C 0.3493(3) 0.3042(2) 0.2423(4) 0.0403(15) Uani 1 1 d . . . . .
C45 C 0.3283(3) 0.2550(3) 0.2506(4) 0.0448(16) Uani 1 1 d . . . . .
C46 C 0.2740(4) 0.2532(3) 0.2310(5) 0.055(2) Uani 1 1 d . . . . .
H46 H 0.2514 0.2832 0.2130 0.065 Uiso 1 1 calc R U . . .
C47 C 0.2531(5) 0.2067(4) 0.2384(6) 0.068(3) Uani 1 1 d . . . . .
H47 H 0.2155 0.2046 0.2224 0.082 Uiso 1 1 calc R U . . .
C48 C 0.2863(5) 0.1650(4) 0.2681(8) 0.089(4) Uani 1 1 d . . . . .
H48 H 0.2725 0.1345 0.2762 0.107 Uiso 1 1 calc R U . . .
C49 C 0.3414(6) 0.1658(4) 0.2876(8) 0.095(4) Uani 1 1 d . . . . .
H49 H 0.3635 0.1354 0.3055 0.114 Uiso 1 1 calc R U . . .
C50 C 0.3627(4) 0.2112(3) 0.2803(6) 0.066(2) Uani 1 1 d . . . . .
H50 H 0.4000 0.2127 0.2951 0.079 Uiso 1 1 calc R U . . .
O61A O 0.5147(6) 0.2585(6) 0.0739(8) 0.101(4) Uiso 0.71 1 d . . P . .
O61B O 0.5254(19) 0.2835(17) 0.066(3) 0.131(14) Uiso 0.29 1 d . . P . .
O62 O 0.4100(4) 0.7322(3) 0.4352(4) 0.090(2) Uani 1 1 d . . . . .
H62 H 0.3898 0.7128 0.3966 0.134 Uiso 1 1 calc R U . . .
C62 C 0.3881(6) 0.7826(5) 0.4158(8) 0.093(4) Uani 1 1 d . . . . .
H62A H 0.4018 0.8020 0.4641 0.139 Uiso 1 1 calc R U . . .
H62B H 0.3472 0.7811 0.3841 0.139 Uiso 1 1 calc R U . . .
H62C H 0.4000 0.7997 0.3859 0.139 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 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3536 1.0498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1899 5.4020 '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 Dy1 O1 104.4(2) . 2_655
O1 Dy1 O15 149.68(18) . 2_655
O1 Dy1 O15 88.64(18) 2_655 2_655
O1 Dy1 O15 88.64(18) . .
O1 Dy1 O15 149.68(18) 2_655 .
O15 Dy1 O15 93.6(3) 2_655 .
O1 Dy1 O6 66.55(16) . .
O1 Dy1 O6 85.91(17) 2_655 .
O15 Dy1 O6 142.81(18) 2_655 .
O15 Dy1 O6 74.19(18) . .
O1 Dy1 O6 85.91(17) . 2_655
O1 Dy1 O6 66.55(16) 2_655 2_655
O15 Dy1 O6 74.19(18) 2_655 2_655
O15 Dy1 O6 142.81(18) . 2_655
O6 Dy1 O6 135.0(2) . 2_655
O1 Dy1 O8 130.87(17) . .
O1 Dy1 O8 75.02(18) 2_655 .
O15 Dy1 O8 78.65(18) 2_655 .
O15 Dy1 O8 75.79(18) . .
O6 Dy1 O8 64.40(16) . .
O6 Dy1 O8 132.79(16) 2_655 .
O1 Dy1 O8 75.02(18) . 2_655
O1 Dy1 O8 130.87(17) 2_655 2_655
O15 Dy1 O8 75.79(18) 2_655 2_655
O15 Dy1 O8 78.64(18) . 2_655
O6 Dy1 O8 132.79(16) . 2_655
O6 Dy1 O8 64.40(16) 2_655 2_655
O8 Dy1 O8 142.3(3) . 2_655
O1 Dy1 Fe1 33.28(13) . .
O1 Dy1 Fe1 106.76(13) 2_655 .
O15 Dy1 Fe1 163.21(13) 2_655 .
O15 Dy1 Fe1 69.79(13) . .
O6 Dy1 Fe1 36.25(11) . .
O6 Dy1 Fe1 117.68(11) 2_655 .
O8 Dy1 Fe1 98.54(12) . .
O8 Dy1 Fe1 98.05(12) 2_655 .
O1 Dy1 Fe1 106.76(13) . 2_655
O1 Dy1 Fe1 33.28(13) 2_655 2_655
O15 Dy1 Fe1 69.78(13) 2_655 2_655
O15 Dy1 Fe1 163.21(13) . 2_655
O6 Dy1 Fe1 117.68(11) . 2_655
O6 Dy1 Fe1 36.25(11) 2_655 2_655
O8 Dy1 Fe1 98.05(12) . 2_655
O8 Dy1 Fe1 98.54(12) 2_655 2_655
Fe1 Dy1 Fe1 126.93(3) . 2_655
O3 Dy2 O4 109.20(18) . .
O3 Dy2 O19 151.44(18) . .
O4 Dy2 O19 85.68(18) . .
O3 Dy2 O18 81.57(17) . .
O4 Dy2 O18 150.75(17) . .
O19 Dy2 O18 97.33(17) . .
O3 Dy2 O9 68.86(16) . .
O4 Dy2 O9 83.49(16) . .
O19 Dy2 O9 138.70(17) . .
O18 Dy2 O9 75.09(17) . .
O3 Dy2 O12 88.11(15) . .
O4 Dy2 O12 67.50(15) . .
O19 Dy2 O12 74.97(16) . .
O18 Dy2 O12 141.43(17) . .
O9 Dy2 O12 134.68(15) . .
O3 Dy2 O14 79.23(18) . .
O4 Dy2 O14 131.40(16) . .
O19 Dy2 O14 72.83(19) . .
O18 Dy2 O14 76.53(17) . .
O9 Dy2 O14 139.73(17) . .
O12 Dy2 O14 65.03(16) . .
O3 Dy2 O11 132.38(15) . .
O4 Dy2 O11 76.01(16) . .
O19 Dy2 O11 73.97(17) . .
O18 Dy2 O11 76.91(17) . .
O9 Dy2 O11 64.75(15) . .
O12 Dy2 O11 133.17(15) . .
O14 Dy2 O11 133.85(17) . .
O3 Dy2 Fe2 33.62(11) . .
O4 Dy2 Fe2 104.63(13) . .
O19 Dy2 Fe2 165.82(12) . .
O18 Dy2 Fe2 68.91(13) . .
O9 Dy2 Fe2 36.52(11) . .
O12 Dy2 Fe2 117.75(11) . .
O14 Dy2 Fe2 105.86(14) . .
O11 Dy2 Fe2 98.76(11) . .
O3 Dy2 Fe3 109.87(11) . .
O4 Dy2 Fe3 33.16(11) . .
O19 Dy2 Fe3 69.30(12) . .
O18 Dy2 Fe3 166.62(13) . .
O9 Dy2 Fe3 114.97(11) . .
O12 Dy2 Fe3 36.69(11) . .
O14 Dy2 Fe3 98.33(12) . .
O11 Dy2 Fe3 98.94(11) . .
Fe2 Dy2 Fe3 124.47(2) . .
O1 Fe1 O10 102.6(2) . .
O1 Fe1 O2 91.6(2) . .
O10 Fe1 O2 87.68(18) . .
O1 Fe1 O6 79.96(19) . .
O10 Fe1 O6 168.4(2) . .
O2 Fe1 O6 103.60(19) . .
O1 Fe1 O16 98.8(2) . .
O10 Fe1 O16 82.11(19) . .
O2 Fe1 O16 166.79(19) . .
O6 Fe1 O16 86.37(19) . .
O1 Fe1 N1 158.9(2) . .
O10 Fe1 N1 95.6(2) . .
O2 Fe1 N1 78.4(2) . .
O6 Fe1 N1 84.4(2) . .
O16 Fe1 N1 94.2(2) . .
O1 Fe1 Dy1 39.49(13) . .
O10 Fe1 Dy1 133.35(16) . .
O2 Fe1 Dy1 112.88(13) . .
O6 Fe1 Dy1 44.28(14) . .
O16 Fe1 Dy1 80.30(14) . .
N1 Fe1 Dy1 128.45(15) . .
O3 Fe2 O7 102.2(2) . .
O3 Fe2 O2 94.74(18) . .
O7 Fe2 O2 88.17(19) . .
O3 Fe2 O17 94.9(2) . .
O7 Fe2 O17 84.6(2) . .
O2 Fe2 O17 169.0(2) . .
O3 Fe2 O9 81.34(18) . .
O7 Fe2 O9 168.30(19) . .
O2 Fe2 O9 102.76(19) . .
O17 Fe2 O9 83.99(19) . .
O3 Fe2 N2 162.5(2) . .
O7 Fe2 N2 93.7(2) . .
O2 Fe2 N2 78.4(2) . .
O17 Fe2 N2 93.7(2) . .
O9 Fe2 N2 84.5(2) . .
O3 Fe2 Dy2 39.57(13) . .
O7 Fe2 Dy2 136.43(16) . .
O2 Fe2 Dy2 110.19(13) . .
O17 Fe2 Dy2 80.74(15) . .
O9 Fe2 Dy2 43.37(12) . .
N2 Fe2 Dy2 127.84(16) . .
O4 Fe3 O13 104.5(2) . 2_655
O4 Fe3 O5 92.64(19) . .
O13 Fe3 O5 86.63(17) 2_655 .
O4 Fe3 O12 80.59(19) . .
O13 Fe3 O12 165.79(19) 2_655 .
O5 Fe3 O12 106.59(15) . .
O4 Fe3 O20 96.5(2) . .
O13 Fe3 O20 80.2(2) 2_655 .
O5 Fe3 O20 165.50(19) . .
O12 Fe3 O20 86.08(19) . .
O4 Fe3 N3 159.7(2) . .
O13 Fe3 N3 93.6(2) 2_655 .
O5 Fe3 N3 79.05(17) . .
O12 Fe3 N3 84.1(2) . .
O20 Fe3 N3 95.7(2) . .
O4 Fe3 Dy2 39.39(14) . .
O13 Fe3 Dy2 135.13(13) 2_655 .
O5 Fe3 Dy2 113.95(14) . .
O12 Fe3 Dy2 44.19(11) . .
O20 Fe3 Dy2 79.99(14) . .
N3 Fe3 Dy2 128.12(16) . .
C1 O1 Fe1 119.7(4) . .
C1 O1 Dy1 132.9(5) . .
Fe1 O1 Dy1 107.2(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 126.8(5) . .
C2 O2 Fe1 117.1(5) . .
Fe2 O2 Fe1 109.6(2) . .
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 117.8(4) . .
C3 O3 Dy2 129.6(5) . .
Fe2 O3 Dy2 106.81(19) . .
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 119.7(4) . .
C4 O4 Dy2 132.1(4) . .
Fe3 O4 Dy2 107.5(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 124.60(14) . .
C5 O5 Fe3 124.60(14) . 2_655
Fe3 O5 Fe3 110.8(3) . 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 127.4(4) . .
C6 O6 Dy1 122.0(4) . .
Fe1 O6 Dy1 99.47(19) . .
O6 C6 C11 123.7(6) . .
O6 C6 C7 119.1(7) . .
C11 C6 C7 117.2(6) . .
C8 C7 O8 124.3(7) . .
C8 C7 C6 121.8(7) . .
O8 C7 C6 113.9(6) . .
C7 C8 C9 119.8(7) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 120.2(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.8(8) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 120.1(7) . .
C10 C11 C12 116.8(7) . .
C6 C11 C12 123.1(6) . .
N1 C12 C11 123.5(7) . .
N1 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C12 N1 O7 117.2(6) . .
C12 N1 Fe1 129.5(5) . .
O7 N1 Fe1 113.0(4) . .
N1 O7 Fe2 115.4(4) . .
C7 O8 C13 116.4(7) . .
C7 O8 Dy1 118.6(4) . .
C13 O8 Dy1 124.8(6) . .
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(4) . .
C14 O9 Dy2 121.9(4) . .
Fe2 O9 Dy2 100.10(18) . .
O9 C14 C15 119.6(6) . .
O9 C14 C19 123.5(6) . .
C15 C14 C19 117.0(6) . .
C16 C15 O11 123.1(6) . .
C16 C15 C14 122.9(6) . .
O11 C15 C14 113.9(5) . .
C15 C16 C17 119.2(7) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 119.9(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.3(7) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 119.6(6) . .
C18 C19 C20 116.4(6) . .
C14 C19 C20 123.8(6) . .
N2 C20 C19 123.0(6) . .
N2 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C20 N2 O10 116.9(5) . .
C20 N2 Fe2 128.6(5) . .
O10 N2 Fe2 114.5(4) . .
N2 O10 Fe1 115.5(3) . .
C15 O11 C21 114.4(6) . .
C15 O11 Dy2 117.1(4) . .
C21 O11 Dy2 128.1(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 122.9(4) . .
C22 O12 Dy2 120.5(4) . .
Fe3 O12 Dy2 99.11(17) . .
O12 C22 C23 119.1(6) . .
O12 C22 C27 123.3(6) . .
C23 C22 C27 117.5(6) . .
C24 C23 C22 121.9(7) . .
C24 C23 O14 122.7(7) . .
C22 C23 O14 115.4(6) . .
C23 C24 C25 120.0(8) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.3(9) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 121.4(8) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C22 119.8(7) . .
C26 C27 C28 117.2(7) . .
C22 C27 C28 123.0(6) . .
N3 C28 C27 123.4(6) . .
N3 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
C28 N3 O13 116.5(5) . .
C28 N3 Fe3 128.8(5) . .
O13 N3 Fe3 114.7(4) . .
N3 O13 Fe3 117.3(4) . 2_655
C23 O14 C29 115.9(7) . .
C23 O14 Dy2 116.7(4) . .
C29 O14 Dy2 126.5(5) . .
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 Dy1 134.2(5) . .
C30 O16 Fe1 128.6(4) . .
O15 C30 O16 124.0(6) . .
O15 C30 C31 119.4(6) . .
O16 C30 C31 116.4(6) . .
C36 C31 C32 119.0(8) . .
C36 C31 C30 121.5(8) . .
C32 C31 C30 119.5(7) . .
C33 C32 C31 120.4(9) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 120.3(11) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 119.5(10) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C36 C35 C34 120.1(11) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.6(11) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C37 O17 Fe2 129.3(5) . .
C37 O18 Dy2 134.9(5) . .
O18 C37 O17 125.9(7) . .
O18 C37 C38A 118.5(10) . .
O17 C37 C38A 115.5(9) . .
O18 C37 C38B 122.2(10) . .
O17 C37 C38B 109.8(9) . .
C39A C38A C43A 120.0 . .
C39A C38A C37 118.2(13) . .
C43A C38A C37 121.8(13) . .
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 . .
C40A C41A C42A 120.0 . .
C40A C41A H41A 120.0 . .
C42A 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 128.1(13) . .
C43B C38B C37 111.4(13) . .
C40B C39B C38B 120.0 . .
C40B C39B H39B 120.0 . .
C38B C39B H39B 120.0 . .
C39B C40B C41B 120.0 . .
C39B C40B H40B 120.0 . .
C41B C40B H40B 120.0 . .
C42B C41B C40B 120.0 . .
C42B C41B H41B 120.0 . .
C40B C41B H41B 120.0 . .
C43B C42B C41B 120.0 . .
C43B C42B H42B 120.0 . .
C41B C42B H42B 120.0 . .
C42B C43B C38B 120.0 . .
C42B C43B H43B 120.0 . .
C38B C43B H43B 120.0 . .
C44 O19 Dy2 136.7(4) . .
C44 O20 Fe3 130.3(4) . .
O19 C44 O20 123.5(6) . .
O19 C44 C45 118.7(6) . .
O20 C44 C45 117.4(6) . .
C46 C45 C50 120.5(7) . .
C46 C45 C44 118.5(7) . .
C50 C45 C44 121.0(7) . .
C45 C46 C47 119.3(9) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C48 C47 C46 120.1(9) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 121.4(8) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C50 C49 C48 119.3(11) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C49 C50 C45 119.2(10) . .
C49 C50 H50 120.4 . .
C45 C50 H50 120.4 . .
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
Dy1 O1 2.263(4) .
Dy1 O1 2.263(4) 2_655
Dy1 O15 2.310(5) 2_655
Dy1 O15 2.310(5) .
Dy1 O6 2.405(5) .
Dy1 O6 2.405(5) 2_655
Dy1 O8 2.527(5) .
Dy1 O8 2.527(5) 2_655
Dy1 Fe1 3.3982(9) .
Dy1 Fe1 3.3982(9) 2_655
Dy2 O3 2.267(4) .
Dy2 O4 2.268(5) .
Dy2 O19 2.294(5) .
Dy2 O18 2.327(5) .
Dy2 O9 2.376(4) .
Dy2 O12 2.407(4) .
Dy2 O14 2.525(5) .
Dy2 O11 2.545(5) .
Dy2 Fe2 3.4060(10) .
Dy2 Fe3 3.4099(9) .
Fe1 O1 1.952(5) .
Fe1 O10 1.964(5) .
Fe1 O2 2.008(4) .
Fe1 O6 2.037(5) .
Fe1 O16 2.069(5) .
Fe1 N1 2.117(6) .
Fe2 O3 1.970(4) .
Fe2 O7 1.970(5) .
Fe2 O2 1.992(5) .
Fe2 O17 2.058(5) .
Fe2 O9 2.059(5) .
Fe2 N2 2.114(6) .
Fe3 O4 1.955(4) .
Fe3 O13 1.987(5) 2_655
Fe3 O5 2.009(3) .
Fe3 O12 2.064(5) .
Fe3 O20 2.069(5) .
Fe3 N3 2.117(5) .
O1 C1 1.417(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.375(9) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.423(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.433(10) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.321(15) .
O5 Fe3 2.009(3) 2_655
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.325(8) .
C6 C11 1.407(11) .
C6 C7 1.424(10) .
C7 C8 1.375(11) .
C7 O8 1.380(10) .
C8 C9 1.385(13) .
C8 H8 0.9500 .
C9 C10 1.380(12) .
C9 H9 0.9500 .
C10 C11 1.400(11) .
C10 H10 0.9500 .
C11 C12 1.459(10) .
C12 N1 1.272(10) .
C12 H12 0.9500 .
N1 O7 1.381(7) .
O8 C13 1.454(10) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.347(7) .
C14 C15 1.404(9) .
C14 C19 1.421(9) .
C15 C16 1.375(9) .
C15 O11 1.399(8) .
C16 C17 1.399(11) .
C16 H16 0.9500 .
C17 C18 1.370(11) .
C17 H17 0.9500 .
C18 C19 1.408(9) .
C18 H18 0.9500 .
C19 C20 1.444(10) .
C20 N2 1.293(9) .
C20 H20 0.9500 .
N2 O10 1.383(7) .
O11 C21 1.450(9) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.346(8) .
C22 C23 1.397(10) .
C22 C27 1.418(9) .
C23 C24 1.386(11) .
C23 O14 1.398(8) .
C24 C25 1.395(13) .
C24 H24 0.9500 .
C25 C26 1.372(14) .
C25 H25 0.9500 .
C26 C27 1.403(11) .
C26 H26 0.9500 .
C27 C28 1.458(10) .
C28 N3 1.268(9) .
C28 H28A 0.9500 .
N3 O13 1.376(7) .
O13 Fe3 1.987(5) 2_655
O14 C29 1.429(11) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O15 C30 1.266(8) .
O16 C30 1.294(8) .
C30 C31 1.482(10) .
C31 C36 1.399(11) .
C31 C32 1.416(12) .
C32 C33 1.391(13) .
C32 H32 0.9500 .
C33 C34 1.357(18) .
C33 H33 0.9500 .
C34 C35 1.452(19) .
C34 H34 0.9500 .
C35 C36 1.351(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.283(10) .
O18 C37 1.236(9) .
C37 C38A 1.525(14) .
C37 C38B 1.541(14) .
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(9) .
O20 C44 1.296(8) .
C44 C45 1.473(9) .
C45 C46 1.398(11) .
C45 C50 1.406(12) .
C46 C47 1.403(11) .
C46 H46 0.9500 .
C47 C48 1.345(16) .
C47 H47 0.9500 .
C48 C49 1.419(17) .
C48 H48 0.9500 .
C49 C50 1.383(12) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O61A O61B 0.78(4) .
O62 C62 1.412(13) .
O62 H62 0.8400 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
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
O62 H62 O10 0.84 2.00 2.788(9) 157.0
