#------------------------------------------------------------------------------
#$Date: 2016-01-06 05:58:20 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118297.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_7118297
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 Ho3 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Fe6 Ho3 N6 O51'
_chemical_formula_weight         3183.18
_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
_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                 124.970(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.211(2)
_cell_length_b                   25.894(2)
_cell_length_c                   20.7929(16)
_cell_measurement_reflns_used    25111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.57
_cell_volume                     12888.0(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.1027
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41101
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.309
_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    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.943
_refine_diff_density_min         -3.553
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13580
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0669
_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)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8992
_reflns_number_total             13580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           ik1796_sq
_cod_original_cell_volume        12888.1(19)
_cod_database_code               7118297
_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   0.451
_shelx_estimated_absorpt_t_max   0.802
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
Ho1 Ho 0.5000 0.72744(2) 0.2500 0.03641(14) Uani 1 2 d S T P . .
Ho2 Ho 0.33729(2) 0.43090(2) 0.23189(2) 0.03505(11) Uani 1 1 d . . . . .
Fe1 Fe 0.39242(4) 0.66896(4) 0.23941(6) 0.0357(2) Uani 1 1 d . . . . .
Fe2 Fe 0.33033(4) 0.56154(4) 0.22989(6) 0.0352(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44174(4) 0.36286(4) 0.24555(6) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.47354(19) 0.6739(2) 0.3084(3) 0.0362(11) Uani 1 1 d . . . . .
C1 C 0.5042(3) 0.6495(4) 0.3840(5) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.5030 0.6713 0.4215 0.073 Uiso 1 1 calc R U . . .
H1B H 0.5431 0.6446 0.4020 0.073 Uiso 1 1 calc R U . . .
H1C H 0.4874 0.6158 0.3802 0.073 Uiso 1 1 calc R U . . .
O2 O 0.3963(2) 0.5921(2) 0.2380(3) 0.0367(11) Uani 1 1 d . . . . .
C2 C 0.4221(5) 0.5703(4) 0.2054(9) 0.088(4) Uani 1 1 d . . . . .
H2A H 0.4210 0.5326 0.2080 0.132 Uiso 1 1 calc R U . . .
H2B H 0.4611 0.5818 0.2347 0.132 Uiso 1 1 calc R U . . .
H2C H 0.4025 0.5811 0.1505 0.132 Uiso 1 1 calc R U . . .
O3 O 0.3210(2) 0.5045(2) 0.1617(3) 0.0360(11) Uani 1 1 d . . . . .
C3 C 0.2871(4) 0.5118(4) 0.0796(5) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.2480 0.5150 0.0614 0.084 Uiso 1 1 calc R U . . .
H3B H 0.2912 0.4821 0.0539 0.084 Uiso 1 1 calc R U . . .
H3C H 0.2987 0.5433 0.0664 0.084 Uiso 1 1 calc R U . . .
O4 O 0.42915(19) 0.4131(2) 0.3035(3) 0.0402(12) Uani 1 1 d . . . . .
C4 C 0.4734(4) 0.4254(4) 0.3828(5) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.4756 0.3988 0.4180 0.089 Uiso 1 1 calc R U . . .
H4B H 0.4661 0.4590 0.3968 0.089 Uiso 1 1 calc R U . . .
H4C H 0.5089 0.4268 0.3878 0.089 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4057(3) 0.2500 0.0444(18) Uani 1 2 d S T P . .
C5 C 0.5000 0.4553(8) 0.2500 0.094(6) Uani 1 2 d S T P . .
H5A H 0.5326 0.4679 0.2525 0.141 Uiso 0.5 1 calc R U P . .
H5B H 0.4658 0.4679 0.2018 0.141 Uiso 0.5 1 calc R U P . .
H5C H 0.5016 0.4679 0.2957 0.141 Uiso 0.5 1 calc R U P . .
O6 O 0.40929(19) 0.6920(2) 0.1615(3) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.3727(3) 0.7122(3) 0.0898(4) 0.0374(17) Uani 1 1 d . . . . .
C7 C 0.3930(3) 0.7469(3) 0.0602(5) 0.0396(17) Uani 1 1 d . . . . .
C8 C 0.3582(3) 0.7678(4) -0.0157(5) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.3725 0.7912 -0.0352 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3026(3) 0.7532(4) -0.0612(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.2784 0.7668 -0.1127 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2819(3) 0.7194(4) -0.0333(5) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.2436 0.7098 -0.0660 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3156(3) 0.6987(3) 0.0423(5) 0.0405(18) Uani 1 1 d . . . . .
C12 C 0.2895(3) 0.6638(3) 0.0668(5) 0.0427(18) Uani 1 1 d . . . . .
H12 H 0.2537 0.6502 0.0279 0.051 Uiso 1 1 calc R U . . .
N1 N 0.3125(2) 0.6505(3) 0.1388(4) 0.0379(14) Uani 1 1 d . . . . .
O7 O 0.28439(19) 0.6149(2) 0.1534(3) 0.0399(12) Uani 1 1 d . . . . .
O8 O 0.4492(2) 0.7593(2) 0.1115(3) 0.0421(13) Uani 1 1 d . . . . .
C13 C 0.4743(4) 0.7863(5) 0.0775(6) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.4667 0.7672 0.0317 0.103 Uiso 1 1 calc R U . . .
H13B H 0.5148 0.7888 0.1166 0.103 Uiso 1 1 calc R U . . .
H13C H 0.4584 0.8211 0.0615 0.103 Uiso 1 1 calc R U . . .
O9 O 0.3667(2) 0.50448(19) 0.3140(3) 0.0337(11) Uani 1 1 d . . . . .
C14 C 0.3683(3) 0.5043(3) 0.3803(4) 0.0343(16) Uani 1 1 d . . . . .
C15 C 0.3667(3) 0.4572(3) 0.4110(5) 0.0366(16) Uani 1 1 d . . . . .
C16 C 0.3700(4) 0.4541(4) 0.4814(5) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.3682 0.4217 0.5011 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3760(4) 0.4995(3) 0.5211(5) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.3791 0.4980 0.5692 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3773(4) 0.5458(4) 0.4923(5) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.3814 0.5764 0.5205 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3728(3) 0.5498(3) 0.4213(5) 0.0395(17) Uani 1 1 d . . . . .
C20 C 0.3769(3) 0.6016(3) 0.3981(5) 0.0406(18) Uani 1 1 d . . . . .
H20 H 0.3899 0.6289 0.4352 0.049 Uiso 1 1 calc R U . . .
N2 N 0.3630(3) 0.6115(2) 0.3280(4) 0.0376(14) Uani 1 1 d . . . . .
O10 O 0.3724(2) 0.6616(2) 0.3146(3) 0.0399(12) Uani 1 1 d . . . . .
O11 O 0.3610(2) 0.4143(2) 0.3672(3) 0.0417(12) Uani 1 1 d . . . . .
C21 C 0.3777(5) 0.3657(4) 0.4098(6) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.4101 0.3714 0.4638 0.100 Uiso 1 1 calc R U . . .
H21B H 0.3876 0.3409 0.3839 0.100 Uiso 1 1 calc R U . . .
H21C H 0.3467 0.3519 0.4103 0.100 Uiso 1 1 calc R U . . .
O12 O 0.36547(19) 0.3914(2) 0.1554(3) 0.0352(11) Uani 1 1 d . . . . .
C22 C 0.3286(3) 0.3640(3) 0.0908(4) 0.0345(16) Uani 1 1 d . . . . .
C23 C 0.2714(3) 0.3696(3) 0.0565(5) 0.0430(19) Uani 1 1 d . . . . .
C24 C 0.2312(3) 0.3448(4) -0.0127(6) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.1926 0.3500 -0.0353 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2481(4) 0.3123(5) -0.0487(6) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.2211 0.2950 -0.0960 0.084 Uiso 1 1 calc R U . . .
C26 C 0.3038(3) 0.3054(4) -0.0155(5) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.3152 0.2831 -0.0403 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3444(3) 0.3304(3) 0.0540(4) 0.0387(17) Uani 1 1 d . . . . .
C28 C 0.4030(3) 0.3200(3) 0.0839(4) 0.0371(17) Uani 1 1 d . . . . .
H28 H 0.4108 0.3044 0.0498 0.045 Uiso 1 1 calc R U . . .
N3 N 0.4438(2) 0.3310(3) 0.1539(4) 0.0356(14) Uani 1 1 d . . . . .
O13 O 0.49615(19) 0.3196(2) 0.1729(3) 0.0385(12) Uani 1 1 d . . . . .
O14 O 0.2580(2) 0.4027(2) 0.0972(3) 0.0466(14) Uani 1 1 d . . . . .
C29 C 0.1990(4) 0.4103(6) 0.0610(8) 0.101(5) Uani 1 1 d . . . . .
H29A H 0.1813 0.4232 0.0074 0.151 Uiso 1 1 calc R U . . .
H29B H 0.1938 0.4355 0.0915 0.151 Uiso 1 1 calc R U . . .
H29C H 0.1818 0.3774 0.0595 0.151 Uiso 1 1 calc R U . . .
O15 O 0.4385(2) 0.7886(2) 0.2392(3) 0.0441(13) Uani 1 1 d . . . . .
O16 O 0.3733(2) 0.7450(2) 0.2422(3) 0.0435(13) Uani 1 1 d . . . . .
C30 C 0.3910(3) 0.7851(3) 0.2288(5) 0.0434(19) Uani 1 1 d . . . . .
C31 C 0.3553(3) 0.8313(3) 0.1989(5) 0.0457(19) Uani 1 1 d . . . . .
C32 C 0.3611(4) 0.8686(4) 0.1554(6) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.3894 0.8651 0.1465 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3255(5) 0.9108(5) 0.1254(8) 0.087(4) Uani 1 1 d . . . . .
H33 H 0.3293 0.9361 0.0956 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2849(5) 0.9161(5) 0.1386(9) 0.091(4) Uani 1 1 d . . . . .
H34 H 0.2613 0.9456 0.1187 0.110 Uiso 1 1 calc R U . . .
C35 C 0.2773(4) 0.8793(5) 0.1804(8) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.2490 0.8835 0.1890 0.100 Uiso 1 1 calc R U . . .
C36 C 0.3118(4) 0.8367(4) 0.2090(6) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.3061 0.8106 0.2359 0.070 Uiso 1 1 calc R U . . .
O17 O 0.2592(2) 0.5453(2) 0.2246(4) 0.0453(13) Uani 1 1 d . . . . .
O18 O 0.2585(2) 0.4587(2) 0.2241(3) 0.0397(12) Uani 1 1 d . . . . .
C37 C 0.2405(3) 0.5014(4) 0.2255(5) 0.047(2) Uani 1 1 d D . . . .
C38A C 0.1947(14) 0.5086(14) 0.242(2) 0.232(16) Uiso 0.68 1 d DG U P A 1
C39A C 0.1960(9) 0.5418(11) 0.2956(17) 0.213(15) Uiso 0.68 1 d G U P A 1
H39A H 0.2283 0.5621 0.3298 0.255 Uiso 0.68 1 calc R U P A 1
C40A C 0.1500(12) 0.5455(9) 0.2991(14) 0.131(9) Uiso 0.68 1 d G U P A 1
H40A H 0.1509 0.5682 0.3357 0.157 Uiso 0.68 1 calc R U P A 1
C41A C 0.1027(9) 0.5158(12) 0.2492(18) 0.258(18) Uiso 0.68 1 d G U P A 1
H41A H 0.0712 0.5183 0.2515 0.309 Uiso 0.68 1 calc R U P A 1
C42A C 0.1014(13) 0.4826(11) 0.1957(17) 0.250(17) Uiso 0.68 1 d G U P A 1
H42A H 0.0691 0.4623 0.1615 0.300 Uiso 0.68 1 calc R U P A 1
C43A C 0.1474(18) 0.4789(12) 0.1922(18) 0.306(18) Uiso 0.68 1 d G U P A 1
H43A H 0.1465 0.4562 0.1556 0.367 Uiso 0.68 1 calc R U P A 1
C38B C 0.178(2) 0.486(5) 0.160(4) 0.34(3) Uiso 0.32 1 d DG U P A 2
C39B C 0.176(4) 0.434(5) 0.174(4) 0.35(3) Uiso 0.32 1 d G U P A 2
H39B H 0.2089 0.4130 0.1970 0.423 Uiso 0.32 1 calc R U P A 2
C40B C 0.127(6) 0.411(3) 0.156(5) 0.35(3) Uiso 0.32 1 d G U P A 2
H40B H 0.1254 0.3757 0.1651 0.415 Uiso 0.32 1 calc R U P A 2
C41B C 0.079(3) 0.441(4) 0.123(5) 0.25(2) Uiso 0.32 1 d G U P A 2
H41B H 0.0448 0.4262 0.1096 0.300 Uiso 0.32 1 calc R U P A 2
C42B C 0.080(3) 0.494(4) 0.108(4) 0.28(2) Uiso 0.32 1 d G U P A 2
H42B H 0.0477 0.5141 0.0859 0.337 Uiso 0.32 1 calc R U P A 2
C43B C 0.130(5) 0.516(3) 0.127(4) 0.31(2) Uiso 0.32 1 d G U P A 2
H43B H 0.1313 0.5514 0.1178 0.377 Uiso 0.32 1 calc R U P A 2
O19 O 0.3246(2) 0.3448(2) 0.2380(3) 0.0426(13) Uani 1 1 d . . . . .
O20 O 0.3972(2) 0.3034(2) 0.2514(3) 0.0415(12) Uani 1 1 d . . . . .
C44 C 0.3518(3) 0.3046(3) 0.2459(5) 0.0396(18) Uani 1 1 d . . . . .
C45 C 0.3281(3) 0.2543(3) 0.2503(5) 0.0395(17) Uani 1 1 d . . . . .
C46 C 0.2740(3) 0.2536(4) 0.2305(5) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.2520 0.2841 0.2129 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2521(4) 0.2069(4) 0.2369(5) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.2150 0.2056 0.2230 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2845(5) 0.1636(4) 0.2631(7) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.2696 0.1322 0.2677 0.084 Uiso 1 1 calc R U . . .
C49 C 0.3388(4) 0.1644(4) 0.2832(7) 0.075(3) Uani 1 1 d . . . . .
H49 H 0.3610 0.1339 0.3017 0.090 Uiso 1 1 calc R U . . .
C50 C 0.3606(4) 0.2104(4) 0.2761(6) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.3974 0.2114 0.2888 0.068 Uiso 1 1 calc R U . . .
O61 O 0.5164(3) 0.2614(4) 0.0741(5) 0.101(3) Uani 1 1 d D . . . .
H611 H 0.537(6) 0.236(5) 0.073(10) 0.151 Uiso 1 1 d D U . . .
H612 H 0.485(4) 0.266(7) 0.026(5) 0.151 Uiso 1 1 d D U . . .
O62 O 0.4106(3) 0.7320(3) 0.4362(4) 0.0612(17) Uani 1 1 d . . . . .
H62 H 0.3982 0.7150 0.3950 0.092 Uiso 1 1 calc R U . . .
C62 C 0.3881(4) 0.7825(4) 0.4165(6) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.4086 0.8046 0.4632 0.104 Uiso 1 1 calc R U . . .
H62B H 0.3486 0.7813 0.3970 0.104 Uiso 1 1 calc R U . . .
H62C H 0.3915 0.7966 0.3757 0.104 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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ho1 O1 104.0(3) . 2_655
O1 Ho1 O15 149.22(19) . 2_655
O1 Ho1 O15 89.2(2) 2_655 2_655
O1 Ho1 O15 89.20(19) . .
O1 Ho1 O15 149.23(19) 2_655 .
O15 Ho1 O15 93.4(3) 2_655 .
O1 Ho1 O6 85.38(17) . 2_655
O1 Ho1 O6 66.76(17) 2_655 2_655
O15 Ho1 O6 74.31(19) 2_655 2_655
O15 Ho1 O6 143.10(19) . 2_655
O1 Ho1 O6 66.76(17) . .
O1 Ho1 O6 85.38(17) 2_655 .
O15 Ho1 O6 143.10(19) 2_655 .
O15 Ho1 O6 74.31(19) . .
O6 Ho1 O6 134.6(3) 2_655 .
O1 Ho1 O8 131.48(17) . .
O1 Ho1 O8 75.13(18) 2_655 .
O15 Ho1 O8 78.51(19) 2_655 .
O15 Ho1 O8 75.36(19) . .
O6 Ho1 O8 132.81(17) 2_655 .
O6 Ho1 O8 64.81(17) . .
O1 Ho1 O8 75.13(18) . 2_655
O1 Ho1 O8 131.48(17) 2_655 2_655
O15 Ho1 O8 75.36(19) 2_655 2_655
O15 Ho1 O8 78.50(19) . 2_655
O6 Ho1 O8 64.81(17) 2_655 2_655
O6 Ho1 O8 132.82(17) . 2_655
O8 Ho1 O8 141.5(3) . 2_655
O1 Ho1 Fe1 33.44(12) . .
O1 Ho1 Fe1 106.41(13) 2_655 .
O15 Ho1 Fe1 163.14(14) 2_655 .
O15 Ho1 Fe1 69.99(14) . .
O6 Ho1 Fe1 117.34(13) 2_655 .
O6 Ho1 Fe1 36.41(12) . .
O8 Ho1 Fe1 99.01(12) . .
O8 Ho1 Fe1 97.97(12) 2_655 .
O1 Ho1 Fe1 106.41(13) . 2_655
O1 Ho1 Fe1 33.44(12) 2_655 2_655
O15 Ho1 Fe1 69.99(14) 2_655 2_655
O15 Ho1 Fe1 163.13(14) . 2_655
O6 Ho1 Fe1 36.41(12) 2_655 2_655
O6 Ho1 Fe1 117.34(13) . 2_655
O8 Ho1 Fe1 97.96(12) . 2_655
O8 Ho1 Fe1 99.01(12) 2_655 2_655
Fe1 Ho1 Fe1 126.76(4) . 2_655
O4 Ho2 O19 86.13(19) . .
O4 Ho2 O3 109.1(2) . .
O19 Ho2 O3 150.95(19) . .
O4 Ho2 O18 150.2(2) . .
O19 Ho2 O18 96.95(18) . .
O3 Ho2 O18 82.10(19) . .
O4 Ho2 O9 83.38(18) . .
O19 Ho2 O9 138.79(19) . .
O3 Ho2 O9 69.20(18) . .
O18 Ho2 O9 74.78(18) . .
O4 Ho2 O12 67.57(18) . .
O19 Ho2 O12 75.34(19) . .
O3 Ho2 O12 87.54(18) . .
O18 Ho2 O12 141.95(18) . .
O9 Ho2 O12 134.48(17) . .
O4 Ho2 O14 131.87(18) . .
O19 Ho2 O14 72.7(2) . .
O3 Ho2 O14 78.95(19) . .
O18 Ho2 O14 76.63(18) . .
O9 Ho2 O14 139.46(18) . .
O12 Ho2 O14 65.46(16) . .
O4 Ho2 O11 76.41(19) . .
O19 Ho2 O11 73.72(19) . .
O3 Ho2 O11 132.96(18) . .
O18 Ho2 O11 76.04(19) . .
O9 Ho2 O11 65.09(17) . .
O12 Ho2 O11 133.45(17) . .
O14 Ho2 O11 133.10(19) . .
O4 Ho2 Fe2 104.69(15) . .
O19 Ho2 Fe2 165.60(13) . .
O3 Ho2 Fe2 33.71(13) . .
O18 Ho2 Fe2 68.93(13) . .
O9 Ho2 Fe2 36.81(12) . .
O12 Ho2 Fe2 117.33(13) . .
O14 Ho2 Fe2 105.42(14) . .
O11 Ho2 Fe2 99.25(12) . .
O4 Ho2 Fe3 33.13(14) . .
O19 Ho2 Fe3 69.72(13) . .
O3 Ho2 Fe3 109.58(13) . .
O18 Ho2 Fe3 166.67(13) . .
O9 Ho2 Fe3 114.84(12) . .
O12 Ho2 Fe3 36.84(12) . .
O14 Ho2 Fe3 98.82(12) . .
O11 Ho2 Fe3 99.14(12) . .
Fe2 Ho2 Fe3 124.37(3) . .
O1 Fe1 O10 102.2(2) . .
O1 Fe1 O2 91.2(2) . .
O10 Fe1 O2 87.8(2) . .
O1 Fe1 O6 79.6(2) . .
O10 Fe1 O6 168.3(2) . .
O2 Fe1 O6 103.8(2) . .
O1 Fe1 O16 98.7(2) . .
O10 Fe1 O16 82.0(2) . .
O2 Fe1 O16 167.1(2) . .
O6 Fe1 O16 86.3(2) . .
O1 Fe1 N1 158.8(2) . .
O10 Fe1 N1 95.9(2) . .
O2 Fe1 N1 78.4(2) . .
O6 Fe1 N1 85.0(2) . .
O16 Fe1 N1 94.7(2) . .
O1 Fe1 Ho1 39.59(15) . .
O10 Fe1 Ho1 132.87(16) . .
O2 Fe1 Ho1 112.88(14) . .
O6 Fe1 Ho1 43.94(13) . .
O16 Fe1 Ho1 79.99(15) . .
N1 Fe1 Ho1 128.66(18) . .
O7 Fe2 O3 101.5(2) . .
O7 Fe2 O2 88.1(2) . .
O3 Fe2 O2 94.9(2) . .
O7 Fe2 O9 168.9(2) . .
O3 Fe2 O9 82.2(2) . .
O2 Fe2 O9 102.0(2) . .
O7 Fe2 O17 84.2(2) . .
O3 Fe2 O17 95.2(2) . .
O2 Fe2 O17 168.4(2) . .
O9 Fe2 O17 85.0(2) . .
O7 Fe2 N2 94.1(2) . .
O3 Fe2 N2 162.8(2) . .
O2 Fe2 N2 78.3(2) . .
O9 Fe2 N2 83.9(2) . .
O17 Fe2 N2 93.5(2) . .
O7 Fe2 Ho2 136.64(17) . .
O3 Fe2 Ho2 40.32(15) . .
O2 Fe2 Ho2 110.22(16) . .
O9 Fe2 Ho2 43.52(13) . .
O17 Fe2 Ho2 81.29(16) . .
N2 Fe2 Ho2 127.29(18) . .
O4 Fe3 O13 104.7(2) . 2_655
O4 Fe3 O5 93.4(2) . .
O13 Fe3 O5 86.4(2) 2_655 .
O4 Fe3 O12 80.4(2) . .
O13 Fe3 O12 165.5(2) 2_655 .
O5 Fe3 O12 107.0(2) . .
O4 Fe3 O20 96.5(2) . .
O13 Fe3 O20 79.9(2) 2_655 .
O5 Fe3 O20 164.8(2) . .
O12 Fe3 O20 86.1(2) . .
O4 Fe3 N3 159.2(2) . .
O13 Fe3 N3 93.8(2) 2_655 .
O5 Fe3 N3 78.1(2) . .
O12 Fe3 N3 83.9(2) . .
O20 Fe3 N3 96.1(2) . .
O4 Fe3 Ho2 39.13(13) . .
O13 Fe3 Ho2 134.97(16) 2_655 .
O5 Fe3 Ho2 114.7(2) . .
O12 Fe3 Ho2 44.34(14) . .
O20 Fe3 Ho2 79.97(15) . .
N3 Fe3 Ho2 128.15(16) . .
C1 O1 Fe1 120.7(4) . .
C1 O1 Ho1 132.1(4) . .
Fe1 O1 Ho1 107.0(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 Fe1 117.7(6) . .
C2 O2 Fe2 124.3(6) . .
Fe1 O2 Fe2 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 119.1(5) . .
C3 O3 Ho2 129.1(5) . .
Fe2 O3 Ho2 106.0(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 119.7(5) . .
C4 O4 Ho2 131.7(5) . .
Fe3 O4 Ho2 107.7(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 123.9(2) . .
C5 O5 Fe3 123.9(2) . 2_655
Fe3 O5 Fe3 112.1(4) . 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 126.5(4) . .
C6 O6 Ho1 122.2(5) . .
Fe1 O6 Ho1 99.6(2) . .
O6 C6 C7 117.9(7) . .
O6 C6 C11 123.2(7) . .
C7 C6 C11 118.8(7) . .
O8 C7 C6 115.1(7) . .
O8 C7 C8 123.3(7) . .
C6 C7 C8 121.6(7) . .
C9 C8 C7 118.3(8) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C10 C9 C8 121.0(8) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 121.7(8) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C6 118.6(7) . .
C10 C11 C12 117.4(7) . .
C6 C11 C12 124.0(7) . .
N1 C12 C11 123.0(7) . .
N1 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C12 N1 O7 117.0(6) . .
C12 N1 Fe1 129.5(5) . .
O7 N1 Fe1 113.2(4) . .
N1 O7 Fe2 115.8(4) . .
C7 O8 C13 116.2(6) . .
C7 O8 Ho1 117.9(4) . .
C13 O8 Ho1 125.8(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(4) . .
C14 O9 Ho2 121.2(4) . .
Fe2 O9 Ho2 99.7(2) . .
O9 C14 C15 118.7(7) . .
O9 C14 C19 123.3(7) . .
C15 C14 C19 118.0(7) . .
O11 C15 C14 115.1(7) . .
O11 C15 C16 123.1(7) . .
C14 C15 C16 121.7(7) . .
C17 C16 C15 118.6(8) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C18 C17 C16 120.9(8) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 121.3(8) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 119.5(8) . .
C18 C19 C20 116.0(7) . .
C14 C19 C20 124.4(7) . .
N2 C20 C19 121.6(7) . .
N2 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 N2 O10 116.1(6) . .
C20 N2 Fe2 129.6(6) . .
O10 N2 Fe2 114.2(4) . .
N2 O10 Fe1 115.7(4) . .
C15 O11 C21 115.0(6) . .
C15 O11 Ho2 116.7(5) . .
C21 O11 Ho2 127.6(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 123.4(4) . .
C22 O12 Ho2 120.3(4) . .
Fe3 O12 Ho2 98.8(2) . .
O12 C22 C23 119.6(6) . .
O12 C22 C27 123.1(6) . .
C23 C22 C27 117.2(7) . .
C24 C23 C22 122.3(7) . .
C24 C23 O14 123.0(7) . .
C22 C23 O14 114.7(6) . .
C23 C24 C25 119.2(7) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 119.7(8) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 121.3(8) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 120.3(7) . .
C26 C27 C28 116.3(7) . .
C22 C27 C28 123.4(7) . .
N3 C28 C27 122.6(7) . .
N3 C28 H28 118.7 . .
C27 C28 H28 118.7 . .
C28 N3 O13 115.9(6) . .
C28 N3 Fe3 128.8(5) . .
O13 N3 Fe3 115.3(4) . .
N3 O13 Fe3 116.6(4) . 2_655
C23 O14 C29 115.4(7) . .
C23 O14 Ho2 116.8(4) . .
C29 O14 Ho2 127.2(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 Ho1 132.5(5) . .
C30 O16 Fe1 129.0(5) . .
O16 C30 O15 124.4(8) . .
O16 C30 C31 118.8(7) . .
O15 C30 C31 116.8(7) . .
C32 C31 C36 118.8(8) . .
C32 C31 C30 121.1(8) . .
C36 C31 C30 119.9(8) . .
C33 C32 C31 119.9(10) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.1(12) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 121.5(10) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C36 C35 C34 118.7(11) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C31 120.8(11) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C37 O17 Fe2 127.8(5) . .
C37 O18 Ho2 134.0(5) . .
O18 C37 O17 127.7(7) . .
O18 C37 C38A 122.6(14) . .
O17 C37 C38A 109.0(15) . .
O18 C37 C38B 93(5) . .
O17 C37 C38B 121(5) . .
C39A C38A C43A 120.0 . .
C39A C38A C37 128(3) . .
C43A C38A C37 112(3) . .
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 . .
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 103(9) . .
C43B C38B C37 128(9) . .
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 . .
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 Ho2 134.8(5) . .
C44 O20 Fe3 129.7(5) . .
O19 C44 O20 125.6(7) . .
O19 C44 C45 116.5(6) . .
O20 C44 C45 117.9(8) . .
C50 C45 C46 121.2(8) . .
C50 C45 C44 120.1(7) . .
C46 C45 C44 118.7(8) . .
C45 C46 C47 119.0(9) . .
C45 C46 H46 120.5 . .
C47 C46 H46 120.5 . .
C48 C47 C46 119.7(8) . .
C48 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C47 C48 C49 121.3(9) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C48 C49 C50 119.4(10) . .
C48 C49 H49 120.3 . .
C50 C49 H49 120.3 . .
C45 C50 C49 119.4(9) . .
C45 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
H611 O61 H612 109(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
Ho1 O1 2.252(5) .
Ho1 O1 2.252(5) 2_655
Ho1 O15 2.308(5) 2_655
Ho1 O15 2.308(5) .
Ho1 O6 2.379(5) 2_655
Ho1 O6 2.379(5) .
Ho1 O8 2.506(5) .
Ho1 O8 2.506(5) 2_655
Ho1 Fe1 3.3798(11) .
Ho1 Fe1 3.3798(11) 2_655
Ho2 O4 2.247(5) .
Ho2 O19 2.276(6) .
Ho2 O3 2.280(5) .
Ho2 O18 2.326(5) .
Ho2 O9 2.366(5) .
Ho2 O12 2.399(5) .
Ho2 O14 2.511(5) .
Ho2 O11 2.519(6) .
Ho2 Fe2 3.3877(12) .
Ho2 Fe3 3.3914(11) .
Fe1 O1 1.947(5) .
Fe1 O10 1.967(5) .
Fe1 O2 1.995(6) .
Fe1 O6 2.035(5) .
Fe1 O16 2.057(6) .
Fe1 N1 2.111(6) .
Fe2 O7 1.948(5) .
Fe2 O3 1.956(5) .
Fe2 O2 2.001(5) .
Fe2 O9 2.059(5) .
Fe2 O17 2.059(5) .
Fe2 N2 2.124(7) .
Fe3 O4 1.946(6) .
Fe3 O13 1.974(5) 2_655
Fe3 O5 1.989(5) .
Fe3 O12 2.058(5) .
Fe3 O20 2.063(5) .
Fe3 N3 2.109(7) .
O1 C1 1.435(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.389(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.411(10) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.432(10) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.28(2) .
O5 Fe3 1.989(5) 2_655
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.346(9) .
C6 C7 1.399(11) .
C6 C11 1.412(10) .
C7 O8 1.388(9) .
C7 C8 1.406(11) .
C8 C9 1.385(12) .
C8 H8 0.9500 .
C9 C10 1.368(13) .
C9 H9 0.9500 .
C10 C11 1.398(11) .
C10 H10 0.9500 .
C11 C12 1.449(11) .
C12 N1 1.288(10) .
C12 H12 0.9500 .
N1 O7 1.379(8) .
O8 C13 1.456(10) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.353(9) .
C14 C15 1.390(11) .
C14 C19 1.415(11) .
C15 O11 1.386(9) .
C15 C16 1.412(11) .
C16 C17 1.389(12) .
C16 H16 0.9500 .
C17 C18 1.352(12) .
C17 H17 0.9500 .
C18 C19 1.408(11) .
C18 H18 0.9500 .
C19 C20 1.454(12) .
C20 N2 1.296(10) .
C20 H20 0.9500 .
N2 O10 1.385(8) .
O11 C21 1.453(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.345(8) .
C22 C23 1.399(10) .
C22 C27 1.402(10) .
C23 C24 1.388(11) .
C23 O14 1.408(9) .
C24 C25 1.391(13) .
C24 H24 0.9500 .
C25 C26 1.368(12) .
C25 H25 0.9500 .
C26 C27 1.396(11) .
C26 H26 0.9500 .
C27 C28 1.473(10) .
C28 N3 1.277(9) .
C28 H28 0.9500 .
N3 O13 1.375(7) .
O13 Fe3 1.974(5) 2_655
O14 C29 1.445(10) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O15 C30 1.277(9) .
O16 C30 1.259(10) .
C30 C31 1.472(12) .
C31 C32 1.397(13) .
C31 C36 1.411(12) .
C32 C33 1.385(14) .
C32 H32 0.9500 .
C33 C34 1.371(18) .
C33 H33 0.9500 .
C34 C35 1.389(19) .
C34 H34 0.9500 .
C35 C36 1.378(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.267(10) .
O18 C37 1.232(10) .
C37 C38A 1.57(2) .
C37 C38B 1.58(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 1.260(10) .
O20 C44 1.266(9) .
C44 C45 1.502(11) .
C45 C50 1.377(12) .
C45 C46 1.386(11) .
C46 C47 1.410(12) .
C46 H46 0.9500 .
C47 C48 1.363(14) .
C47 H47 0.9500 .
C48 C49 1.390(14) .
C48 H48 0.9500 .
C49 C50 1.399(13) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O61 H611 0.90(4) .
O61 H612 0.90(4) .
O62 C62 1.413(12) .
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
_geom_hbond_site_symmetry_A
O61 H612 O62 0.90(4) 1.88(6) 2.764(11) 166(17) 6_565
O62 H62 O10 0.84 1.96 2.781(9) 166.6 .
