#------------------------------------------------------------------------------
#$Date: 2016-01-06 04:58:20 +0100 (Wed 06 de Jan de 2016) $
#$Revision: 173518 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118300.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_7118300
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 Lu3 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Fe6 Lu3 N6 O51'
_chemical_formula_weight         3213.30
_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                 125.126(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1226(16)
_cell_length_b                   25.811(2)
_cell_length_c                   20.8572(12)
_cell_measurement_reflns_used    29468
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      1.58
_cell_volume                     12822.9(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0887
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_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            41737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.578
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.702
_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    1.664
_exptl_crystal_description       needle
_exptl_crystal_F_000             6464
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.897
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13636
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0664
_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)+(0.0987P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             13636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08887a2.cif
_cod_data_source_block           14rik_sq
_cod_original_cell_volume        12823.0(15)
_cod_database_code               7118300
_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   0.530
_shelx_estimated_absorpt_t_max   0.888
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
Lu1 Lu 0.5000 0.72467(2) 0.2500 0.04195(13) Uani 1 2 d S T P . .
Lu2 Lu 0.33587(2) 0.42988(2) 0.22978(2) 0.03948(10) Uani 1 1 d . . . . .
Fe1 Fe 0.39258(5) 0.66675(4) 0.23848(7) 0.0414(2) Uani 1 1 d . . . . .
Fe2 Fe 0.32924(5) 0.55952(4) 0.22738(7) 0.0407(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44120(4) 0.36398(4) 0.24453(6) 0.0380(2) Uani 1 1 d . . . . .
O1 O 0.4740(2) 0.6718(2) 0.3070(3) 0.0439(11) Uani 1 1 d . . . . .
C1 C 0.5052(4) 0.6471(4) 0.3826(5) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.5015 0.6674 0.4192 0.086 Uiso 1 1 calc R U . . .
H1B H 0.5449 0.6450 0.4024 0.086 Uiso 1 1 calc R U . . .
H1C H 0.4904 0.6122 0.3779 0.086 Uiso 1 1 calc R U . . .
O2 O 0.3962(2) 0.5893(2) 0.2364(3) 0.0432(11) Uani 1 1 d . . . . .
C2 C 0.4219(5) 0.5684(4) 0.2041(9) 0.091(4) Uani 1 1 d . . . . .
H2A H 0.4295 0.5316 0.2178 0.136 Uiso 1 1 calc R U . . .
H2B H 0.4573 0.5866 0.2245 0.136 Uiso 1 1 calc R U . . .
H2C H 0.3973 0.5721 0.1469 0.136 Uiso 1 1 calc R U . . .
O3 O 0.3205(2) 0.50151(18) 0.1610(3) 0.0407(11) Uani 1 1 d . . . . .
C3 C 0.2874(5) 0.5099(4) 0.0789(5) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.2476 0.5099 0.0586 0.101 Uiso 1 1 calc R U . . .
H3B H 0.2946 0.4822 0.0535 0.101 Uiso 1 1 calc R U . . .
H3C H 0.2973 0.5434 0.0677 0.101 Uiso 1 1 calc R U . . .
O4 O 0.4277(2) 0.4147(2) 0.3010(3) 0.0444(12) Uani 1 1 d . . . . .
C4 C 0.4727(4) 0.4277(5) 0.3800(7) 0.080(3) Uani 1 1 d . . . . .
H4A H 0.4696 0.4069 0.4167 0.119 Uiso 1 1 calc R U . . .
H4B H 0.4705 0.4646 0.3893 0.119 Uiso 1 1 calc R U . . .
H4C H 0.5087 0.4206 0.3881 0.119 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4056(3) 0.2500 0.0460(17) Uani 1 2 d S T P . .
C5 C 0.5100(11) 0.4568(8) 0.2713(13) 0.081(7) Uiso 0.5 1 d . . P A -1
H5A H 0.5411 0.4692 0.2697 0.121 Uiso 0.5 1 calc R U P A -1
H5B H 0.4762 0.4771 0.2348 0.121 Uiso 0.5 1 calc R U P A -1
H5C H 0.5198 0.4606 0.3245 0.121 Uiso 0.5 1 calc R U P A -1
O6 O 0.4104(2) 0.69057(19) 0.1616(3) 0.0412(11) Uani 1 1 d . . . . .
C6 C 0.3740(3) 0.7112(3) 0.0910(4) 0.0415(16) Uani 1 1 d . . . . .
C7 C 0.3941(3) 0.7467(3) 0.0617(5) 0.0472(17) Uani 1 1 d . . . . .
C8 C 0.3599(4) 0.7681(3) -0.0118(5) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.3747 0.7919 -0.0302 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3035(4) 0.7545(4) -0.0589(5) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.2796 0.7692 -0.1098 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2821(4) 0.7200(3) -0.0325(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.2437 0.7105 -0.0658 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3163(3) 0.6985(3) 0.0431(5) 0.0446(16) Uani 1 1 d . . . . .
C12 C 0.2891(3) 0.6631(3) 0.0663(5) 0.0478(18) Uani 1 1 d . . . . .
H12 H 0.2529 0.6497 0.0273 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3127(3) 0.6496(2) 0.1377(4) 0.0443(14) Uani 1 1 d . . . . .
O7 O 0.2828(2) 0.6131(2) 0.1501(3) 0.0478(12) Uani 1 1 d . . . . .
O8 O 0.4511(2) 0.7577(2) 0.1140(3) 0.0519(13) Uani 1 1 d . . . . .
C13 C 0.4768(5) 0.7828(5) 0.0800(7) 0.088(4) Uani 1 1 d . . . . .
H13A H 0.4714 0.7614 0.0373 0.132 Uiso 1 1 calc R U . . .
H13B H 0.5171 0.7873 0.1203 0.132 Uiso 1 1 calc R U . . .
H13C H 0.4594 0.8168 0.0593 0.132 Uiso 1 1 calc R U . . .
O9 O 0.3650(2) 0.50177(17) 0.3111(3) 0.0385(11) Uani 1 1 d . . . . .
C14 C 0.3664(3) 0.5022(3) 0.3768(4) 0.0392(15) Uani 1 1 d . . . . .
C15 C 0.3645(3) 0.4551(3) 0.4068(5) 0.0442(17) Uani 1 1 d . . . . .
C16 C 0.3684(4) 0.4512(3) 0.4765(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.3662 0.4183 0.4952 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3756(5) 0.4962(4) 0.5183(6) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.3802 0.4942 0.5672 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3759(4) 0.5432(4) 0.4886(6) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.3794 0.5738 0.5164 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3713(4) 0.5474(3) 0.4185(5) 0.0478(18) Uani 1 1 d . . . . .
C20 C 0.3759(4) 0.5999(3) 0.3948(5) 0.0481(18) Uani 1 1 d . . . . .
H20 H 0.3892 0.6273 0.4319 0.058 Uiso 1 1 calc R U . . .
N2 N 0.3623(3) 0.6101(2) 0.3246(4) 0.0451(14) Uani 1 1 d . . . . .
O10 O 0.3715(2) 0.65947(19) 0.3129(4) 0.0491(13) Uani 1 1 d . . . . .
O11 O 0.3596(2) 0.4115(2) 0.3633(3) 0.0476(12) Uani 1 1 d . . . . .
C21 C 0.3767(6) 0.3635(4) 0.4048(6) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.4136 0.3677 0.4545 0.121 Uiso 1 1 calc R U . . .
H21B H 0.3790 0.3370 0.3730 0.121 Uiso 1 1 calc R U . . .
H21C H 0.3493 0.3528 0.4152 0.121 Uiso 1 1 calc R U . . .
O12 O 0.3638(2) 0.39225(19) 0.1546(3) 0.0401(11) Uani 1 1 d . . . . .
C22 C 0.3275(3) 0.3652(3) 0.0900(4) 0.0394(15) Uani 1 1 d . . . . .
C23 C 0.2695(3) 0.3701(3) 0.0550(5) 0.0489(18) Uani 1 1 d . . . . .
C24 C 0.2295(4) 0.3457(4) -0.0135(7) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.1907 0.3506 -0.0358 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2467(4) 0.3134(5) -0.0501(7) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.2196 0.2961 -0.0975 0.107 Uiso 1 1 calc R U . . .
C26 C 0.3029(4) 0.3067(5) -0.0172(6) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.3142 0.2845 -0.0420 0.090 Uiso 1 1 calc R U . . .
C27 C 0.3436(3) 0.3320(3) 0.0522(5) 0.0487(18) Uani 1 1 d . . . . .
C28 C 0.4021(3) 0.3219(3) 0.0826(5) 0.0462(17) Uani 1 1 d . . . . .
H28A H 0.4100 0.3070 0.0483 0.055 Uiso 1 1 calc R U . . .
N3 N 0.4434(3) 0.3320(2) 0.1533(4) 0.0407(13) Uani 1 1 d . . . . .
O13 O 0.4961(2) 0.3210(2) 0.1731(3) 0.0449(12) Uani 1 1 d . . . . .
O14 O 0.2560(2) 0.4021(2) 0.0961(4) 0.0550(14) Uani 1 1 d . . . . .
C29A C 0.1959(7) 0.4179(6) 0.0523(9) 0.052(3) Uiso 0.56 1 d . . P B 1
H29A H 0.1906 0.4401 0.0857 0.078 Uiso 0.56 1 calc R U P B 1
H29B H 0.1853 0.4370 0.0051 0.078 Uiso 0.56 1 calc R U P B 1
H29C H 0.1723 0.3870 0.0374 0.078 Uiso 0.56 1 calc R U P B 1
C29B C 0.1979(11) 0.3947(11) 0.0751(16) 0.078(7) Uiso 0.44 1 d . . P B 2
H29D H 0.1918 0.4183 0.1063 0.117 Uiso 0.44 1 calc R U P B 2
H29E H 0.1705 0.4020 0.0193 0.117 Uiso 0.44 1 calc R U P B 2
H29F H 0.1934 0.3588 0.0861 0.117 Uiso 0.44 1 calc R U P B 2
O15 O 0.4400(2) 0.7863(2) 0.2386(4) 0.0518(14) Uani 1 1 d . . . . .
O16 O 0.3740(2) 0.7435(2) 0.2422(4) 0.0521(13) Uani 1 1 d . . . . .
C30 C 0.3924(4) 0.7833(3) 0.2276(5) 0.0517(19) Uani 1 1 d . . . . .
C31 C 0.3566(4) 0.8297(3) 0.1970(6) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.3633(4) 0.8668(4) 0.1547(7) 0.071(3) Uani 1 1 d . . . . .
H32 H 0.3927 0.8633 0.1479 0.085 Uiso 1 1 calc R U . . .
C33 C 0.3266(5) 0.9096(4) 0.1218(9) 0.092(4) Uani 1 1 d . . . . .
H33 H 0.3303 0.9340 0.0909 0.111 Uiso 1 1 calc R U . . .
C34 C 0.2858(5) 0.9161(4) 0.1340(9) 0.093(4) Uani 1 1 d . . . . .
H34 H 0.2628 0.9461 0.1142 0.112 Uiso 1 1 calc R U . . .
C35 C 0.2771(5) 0.8795(5) 0.1752(8) 0.088(4) Uani 1 1 d . . . . .
H35 H 0.2475 0.8839 0.1814 0.106 Uiso 1 1 calc R U . . .
C36 C 0.3126(4) 0.8360(4) 0.2074(7) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.3072 0.8110 0.2359 0.087 Uiso 1 1 calc R U . . .
O17 O 0.2575(2) 0.5425(2) 0.2209(4) 0.0558(15) Uani 1 1 d . . . . .
O18 O 0.2577(2) 0.4559(2) 0.2214(3) 0.0464(13) Uani 1 1 d . . . . .
C37 C 0.2394(4) 0.4979(4) 0.2218(7) 0.068(2) Uani 1 1 d D U . . .
C38A C 0.1961(8) 0.5036(9) 0.2433(13) 0.101(4) Uiso 0.5 1 d DG U P C 1
C39A C 0.1966(8) 0.5415(8) 0.2910(13) 0.118(5) Uiso 0.5 1 d G U P C 1
H39A H 0.2273 0.5650 0.3184 0.142 Uiso 0.5 1 calc R U P C 1
C40A C 0.1523(10) 0.5451(8) 0.2984(13) 0.124(6) Uiso 0.5 1 d G U P C 1
H40A H 0.1526 0.5711 0.3310 0.149 Uiso 0.5 1 calc R U P C 1
C41A C 0.1075(8) 0.5108(10) 0.2583(15) 0.142(6) Uiso 0.5 1 d G U P C 1
H41A H 0.0772 0.5133 0.2634 0.170 Uiso 0.5 1 calc R U P C 1
C42A C 0.1070(8) 0.4729(9) 0.2106(14) 0.142(5) Uiso 0.5 1 d G U P C 1
H42A H 0.0764 0.4494 0.1831 0.170 Uiso 0.5 1 calc R U P C 1
C43A C 0.1513(10) 0.4692(8) 0.2031(13) 0.125(5) Uiso 0.5 1 d G U P C 1
H43A H 0.1510 0.4433 0.1705 0.150 Uiso 0.5 1 calc R U P C 1
C38B C 0.1820(7) 0.4962(10) 0.2088(14) 0.104(4) Uiso 0.5 1 d DG U P C 2
C39B C 0.1710(9) 0.5346(8) 0.2448(13) 0.125(5) Uiso 0.5 1 d G U P C 2
H39B H 0.1986 0.5601 0.2762 0.150 Uiso 0.5 1 calc R U P C 2
C40B C 0.1195(11) 0.5358(9) 0.2350(14) 0.139(5) Uiso 0.5 1 d G U P C 2
H40B H 0.1120 0.5621 0.2596 0.167 Uiso 0.5 1 calc R U P C 2
C41B C 0.0791(8) 0.4985(11) 0.1890(16) 0.153(6) Uiso 0.5 1 d G U P C 2
H41B H 0.0440 0.4993 0.1823 0.184 Uiso 0.5 1 calc R U P C 2
C42B C 0.0901(9) 0.4600(9) 0.1529(14) 0.147(6) Uiso 0.5 1 d G U P C 2
H42B H 0.0625 0.4345 0.1215 0.176 Uiso 0.5 1 calc R U P C 2
C43B C 0.1416(10) 0.4589(8) 0.1628(14) 0.131(5) Uiso 0.5 1 d G U P C 2
H43B H 0.1491 0.4326 0.1382 0.157 Uiso 0.5 1 calc R U P C 2
O19 O 0.3233(2) 0.34497(19) 0.2352(3) 0.0466(12) Uani 1 1 d . . . . .
O20 O 0.3964(2) 0.3039(2) 0.2496(3) 0.0470(12) Uani 1 1 d . . . . .
C44 C 0.3515(3) 0.3051(3) 0.2453(5) 0.0464(18) Uani 1 1 d . . . . .
C45 C 0.3282(4) 0.2544(3) 0.2505(5) 0.0498(19) Uani 1 1 d . . . . .
C46 C 0.2742(4) 0.2519(4) 0.2328(6) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.2515 0.2822 0.2156 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2535(5) 0.2060(4) 0.2402(6) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.2160 0.2042 0.2253 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2864(5) 0.1637(4) 0.2685(7) 0.081(3) Uani 1 1 d . . . . .
H48 H 0.2725 0.1326 0.2756 0.097 Uiso 1 1 calc R U . . .
C49 C 0.3416(6) 0.1653(5) 0.2877(10) 0.104(5) Uani 1 1 d . . . . .
H49 H 0.3647 0.1353 0.3064 0.124 Uiso 1 1 calc R U . . .
C50 C 0.3611(5) 0.2115(4) 0.2787(7) 0.076(3) Uani 1 1 d . . . . .
H50 H 0.3984 0.2133 0.2924 0.091 Uiso 1 1 calc R U . . .
O61A O 0.5154(5) 0.2626(5) 0.0724(7) 0.115(4) Uani 0.84 1 d . U P D 1
O61B O 0.503(3) 0.315(3) 0.035(4) 0.130(16) Uiso 0.16 1 d D U P E 2
O62 O 0.4092(4) 0.7299(3) 0.4341(5) 0.080(2) Uani 1 1 d D . . . .
H62 H 0.4034 0.7154 0.3941 0.120 Uiso 1 1 calc R U . . .
C62 C 0.3876(6) 0.7818(5) 0.4147(8) 0.094(4) Uani 1 1 d . . . . .
H62A H 0.4051 0.8024 0.4628 0.141 Uiso 1 1 calc R U . . .
H62B H 0.3469 0.7811 0.3882 0.141 Uiso 1 1 calc R U . . .
H62C H 0.3963 0.7973 0.3799 0.141 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'
Lu Lu -0.4720 5.8584 '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 Lu1 O1 103.7(3) . 2_655
O1 Lu1 O15 90.5(2) . .
O1 Lu1 O15 149.0(2) 2_655 .
O1 Lu1 O15 149.0(2) . 2_655
O1 Lu1 O15 90.5(2) 2_655 2_655
O15 Lu1 O15 91.1(3) . 2_655
O1 Lu1 O6 67.58(19) . .
O1 Lu1 O6 85.15(18) 2_655 .
O15 Lu1 O6 74.83(19) . .
O15 Lu1 O6 142.2(2) 2_655 .
O1 Lu1 O6 85.16(18) . 2_655
O1 Lu1 O6 67.58(19) 2_655 2_655
O15 Lu1 O6 142.2(2) . 2_655
O15 Lu1 O6 74.82(19) 2_655 2_655
O6 Lu1 O6 135.7(2) . 2_655
O1 Lu1 O8 132.74(19) . .
O1 Lu1 O8 75.3(2) 2_655 .
O15 Lu1 O8 74.9(2) . .
O15 Lu1 O8 77.3(2) 2_655 .
O6 Lu1 O8 65.25(18) . .
O6 Lu1 O8 132.66(18) 2_655 .
O1 Lu1 O8 75.3(2) . 2_655
O1 Lu1 O8 132.74(19) 2_655 2_655
O15 Lu1 O8 77.3(2) . 2_655
O15 Lu1 O8 74.9(2) 2_655 2_655
O6 Lu1 O8 132.66(18) . 2_655
O6 Lu1 O8 65.25(18) 2_655 2_655
O8 Lu1 O8 139.8(3) . 2_655
O1 Lu1 Fe1 33.71(14) . .
O1 Lu1 Fe1 106.28(14) 2_655 .
O15 Lu1 Fe1 71.02(14) . .
O15 Lu1 Fe1 161.89(14) 2_655 .
O6 Lu1 Fe1 36.97(12) . .
O6 Lu1 Fe1 117.54(12) 2_655 .
O8 Lu1 Fe1 100.00(13) . .
O8 Lu1 Fe1 97.64(13) 2_655 .
O1 Lu1 Fe1 106.28(14) . 2_655
O1 Lu1 Fe1 33.71(14) 2_655 2_655
O15 Lu1 Fe1 161.89(14) . 2_655
O15 Lu1 Fe1 71.02(14) 2_655 2_655
O6 Lu1 Fe1 117.54(12) . 2_655
O6 Lu1 Fe1 36.96(12) 2_655 2_655
O8 Lu1 Fe1 97.64(13) . 2_655
O8 Lu1 Fe1 100.00(13) 2_655 2_655
Fe1 Lu1 Fe1 126.97(4) . 2_655
O3 Lu2 O4 107.2(2) . .
O3 Lu2 O19 150.5(2) . .
O4 Lu2 O19 87.9(2) . .
O3 Lu2 O18 83.38(19) . .
O4 Lu2 O18 150.1(2) . .
O19 Lu2 O18 96.11(19) . .
O3 Lu2 O9 70.08(18) . .
O4 Lu2 O9 81.92(18) . .
O19 Lu2 O9 138.48(19) . .
O18 Lu2 O9 75.51(19) . .
O3 Lu2 O12 86.09(18) . .
O4 Lu2 O12 68.15(18) . .
O19 Lu2 O12 76.04(18) . .
O18 Lu2 O12 141.56(19) . .
O9 Lu2 O12 134.12(17) . .
O3 Lu2 O14 78.8(2) . .
O4 Lu2 O14 133.24(18) . .
O19 Lu2 O14 72.6(2) . .
O18 Lu2 O14 75.63(19) . .
O9 Lu2 O14 139.45(19) . .
O12 Lu2 O14 66.07(18) . .
O3 Lu2 O11 134.54(17) . .
O4 Lu2 O11 76.51(19) . .
O19 Lu2 O11 72.87(19) . .
O18 Lu2 O11 76.40(19) . .
O9 Lu2 O11 65.62(17) . .
O12 Lu2 O11 133.19(17) . .
O14 Lu2 O11 132.2(2) . .
O3 Lu2 Fe2 33.99(13) . .
O4 Lu2 Fe2 102.90(14) . .
O19 Lu2 Fe2 165.94(13) . .
O18 Lu2 Fe2 70.06(13) . .
O9 Lu2 Fe2 37.42(13) . .
O12 Lu2 Fe2 116.20(12) . .
O14 Lu2 Fe2 105.17(14) . .
O11 Lu2 Fe2 100.56(12) . .
O3 Lu2 Fe3 108.30(13) . .
O4 Lu2 Fe3 33.52(13) . .
O19 Lu2 Fe3 70.57(13) . .
O18 Lu2 Fe3 166.67(13) . .
O9 Lu2 Fe3 114.02(13) . .
O12 Lu2 Fe3 37.33(13) . .
O14 Lu2 Fe3 99.86(13) . .
O11 Lu2 Fe3 98.58(13) . .
Fe2 Lu2 Fe3 123.24(3) . .
O1 Fe1 O10 103.1(2) . .
O1 Fe1 O2 91.5(2) . .
O10 Fe1 O2 88.1(2) . .
O1 Fe1 O6 78.7(2) . .
O10 Fe1 O6 167.7(2) . .
O2 Fe1 O6 104.0(2) . .
O1 Fe1 O16 98.2(2) . .
O10 Fe1 O16 81.7(2) . .
O2 Fe1 O16 167.3(2) . .
O6 Fe1 O16 86.1(2) . .
O1 Fe1 N1 158.6(2) . .
O10 Fe1 N1 95.7(3) . .
O2 Fe1 N1 79.0(2) . .
O6 Fe1 N1 85.0(2) . .
O16 Fe1 N1 94.4(2) . .
O1 Fe1 Lu1 39.06(15) . .
O10 Fe1 Lu1 133.19(18) . .
O2 Fe1 Lu1 112.83(15) . .
O6 Fe1 Lu1 43.41(14) . .
O16 Fe1 Lu1 79.84(16) . .
N1 Fe1 Lu1 128.19(18) . .
O3 Fe2 O7 102.2(2) . .
O3 Fe2 O2 94.8(2) . .
O7 Fe2 O2 88.9(2) . .
O3 Fe2 O17 94.4(2) . .
O7 Fe2 O17 84.4(2) . .
O2 Fe2 O17 169.6(2) . .
O3 Fe2 O9 80.9(2) . .
O7 Fe2 O9 168.5(2) . .
O2 Fe2 O9 102.0(2) . .
O17 Fe2 O9 84.3(2) . .
O3 Fe2 N2 162.1(2) . .
O7 Fe2 N2 94.1(3) . .
O2 Fe2 N2 78.0(2) . .
O17 Fe2 N2 94.6(2) . .
O9 Fe2 N2 84.6(2) . .
O3 Fe2 Lu2 39.48(14) . .
O7 Fe2 Lu2 136.43(17) . .
O2 Fe2 Lu2 109.74(15) . .
O17 Fe2 Lu2 80.53(16) . .
O9 Fe2 Lu2 43.08(13) . .
N2 Fe2 Lu2 127.58(19) . .
O4 Fe3 O5 94.0(2) . .
O4 Fe3 O13 105.0(2) . 2_655
O5 Fe3 O13 85.38(19) . 2_655
O4 Fe3 O12 79.5(2) . .
O5 Fe3 O12 108.54(18) . .
O13 Fe3 O12 165.3(2) 2_655 .
O4 Fe3 O20 96.9(2) . .
O5 Fe3 O20 163.7(2) . .
O13 Fe3 O20 80.1(2) 2_655 .
O12 Fe3 O20 85.5(2) . .
O4 Fe3 N3 158.6(2) . .
O5 Fe3 N3 77.78(19) . .
O13 Fe3 N3 94.2(2) 2_655 .
O12 Fe3 N3 84.4(2) . .
O20 Fe3 N3 95.8(2) . .
O4 Fe3 Lu2 39.12(15) . .
O5 Fe3 Lu2 116.50(17) . .
O13 Fe3 Lu2 134.49(16) 2_655 .
O12 Fe3 Lu2 43.68(14) . .
O20 Fe3 Lu2 79.36(15) . .
N3 Fe3 Lu2 127.97(18) . .
C1 O1 Fe1 120.6(5) . .
C1 O1 Lu1 131.9(5) . .
Fe1 O1 Lu1 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 Fe1 117.0(6) . .
C2 O2 Fe2 125.4(6) . .
Fe1 O2 Fe2 108.9(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 117.4(5) . .
C3 O3 Lu2 130.6(5) . .
Fe2 O3 Lu2 106.5(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 118.9(5) . .
C4 O4 Lu2 132.7(5) . .
Fe3 O4 Lu2 107.4(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(13) . .
C5 O5 Fe3 119.5(12) . 2_655
Fe3 O5 Fe3 113.8(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 126.1(5) . .
C6 O6 Lu1 122.5(4) . .
Fe1 O6 Lu1 99.6(2) . .
O6 C6 C7 118.5(7) . .
O6 C6 C11 123.6(7) . .
C7 C6 C11 117.9(7) . .
C8 C7 O8 124.3(7) . .
C8 C7 C6 122.1(8) . .
O8 C7 C6 113.5(7) . .
C7 C8 C9 119.4(8) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C10 C9 C8 120.3(8) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.1(8) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C6 119.1(7) . .
C10 C11 C12 116.8(7) . .
C6 C11 C12 124.1(7) . .
N1 C12 C11 121.7(7) . .
N1 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 N1 O7 115.0(6) . .
C12 N1 Fe1 130.8(5) . .
O7 N1 Fe1 113.9(5) . .
N1 O7 Fe2 114.7(4) . .
C7 O8 C13 115.2(7) . .
C7 O8 Lu1 117.8(5) . .
C13 O8 Lu1 126.6(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 124.0(4) . .
C14 O9 Lu2 122.3(4) . .
Fe2 O9 Lu2 99.5(2) . .
O9 C14 C15 117.9(6) . .
O9 C14 C19 124.6(6) . .
C15 C14 C19 117.5(7) . .
C14 C15 C16 122.4(7) . .
C14 C15 O11 115.4(7) . .
C16 C15 O11 122.1(7) . .
C15 C16 C17 118.9(8) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 119.6(8) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.5(8) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 119.9(7) . .
C18 C19 C20 116.7(7) . .
C14 C19 C20 123.2(7) . .
N2 C20 C19 122.2(7) . .
N2 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 N2 O10 115.3(6) . .
C20 N2 Fe2 128.8(5) . .
O10 N2 Fe2 115.9(5) . .
N2 O10 Fe1 114.4(4) . .
C15 O11 C21 115.9(7) . .
C15 O11 Lu2 115.3(4) . .
C21 O11 Lu2 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 123.3(4) . .
C22 O12 Lu2 120.8(4) . .
Fe3 O12 Lu2 99.0(2) . .
O12 C22 C23 119.5(6) . .
O12 C22 C27 123.7(7) . .
C23 C22 C27 116.8(7) . .
C24 C23 O14 122.6(7) . .
C24 C23 C22 123.0(8) . .
O14 C23 C22 114.3(6) . .
C23 C24 C25 119.0(9) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 119.9(9) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 121.1(9) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 120.2(8) . .
C26 C27 C28 116.7(7) . .
C22 C27 C28 123.1(7) . .
N3 C28 C27 123.4(7) . .
N3 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
C28 N3 O13 116.8(6) . .
C28 N3 Fe3 128.4(5) . .
O13 N3 Fe3 114.8(4) . .
N3 O13 Fe3 117.3(4) . 2_655
C23 O14 C29A 115.5(8) . .
C23 O14 C29B 114.5(12) . .
C23 O14 Lu2 116.4(4) . .
C29A O14 Lu2 128.0(7) . .
C29B O14 Lu2 122.2(11) . .
O14 C29A H29A 109.5 . .
O14 C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
O14 C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
O14 C29B H29D 109.5 . .
O14 C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
O14 C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C30 O15 Lu1 132.1(5) . .
C30 O16 Fe1 127.5(5) . .
O15 C30 O16 124.8(8) . .
O15 C30 C31 117.2(7) . .
O16 C30 C31 118.0(7) . .
C32 C31 C36 119.0(9) . .
C32 C31 C30 120.9(8) . .
C36 C31 C30 120.0(8) . .
C31 C32 C33 120.3(11) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 120.2(12) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 121.3(10) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C34 C35 C36 119.4(11) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C31 119.7(11) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C37 O17 Fe2 127.2(6) . .
C37 O18 Lu2 133.3(5) . .
O18 C37 O17 128.7(8) . .
O18 C37 C38B 114.3(12) . .
O17 C37 C38B 116.3(12) . .
O18 C37 C38A 120.9(11) . .
O17 C37 C38A 109.1(11) . .
C39A C38A C43A 120.0 . .
C39A C38A C37 126.2(16) . .
C43A C38A C37 113.5(16) . .
C38A C39A C40A 120.0 . .
C38A C39A H39A 120.0 . .
C40A 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 116.8(17) . .
C43B C38B C37 123.2(17) . .
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 Lu2 134.5(5) . .
C44 O20 Fe3 129.6(5) . .
O19 C44 O20 125.8(7) . .
O19 C44 C45 116.4(7) . .
O20 C44 C45 117.7(7) . .
C50 C45 C46 119.1(8) . .
C50 C45 C44 120.2(8) . .
C46 C45 C44 120.4(8) . .
C47 C46 C45 120.6(10) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C48 C47 C46 120.0(10) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.5(9) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C50 C49 C48 118.4(12) . .
C50 C49 H49 120.8 . .
C48 C49 H49 120.8 . .
C45 C50 C49 121.3(11) . .
C45 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
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
Lu1 O1 2.209(5) .
Lu1 O1 2.209(5) 2_655
Lu1 O15 2.271(5) .
Lu1 O15 2.271(5) 2_655
Lu1 O6 2.334(5) .
Lu1 O6 2.334(5) 2_655
Lu1 O8 2.479(6) .
Lu1 O8 2.480(6) 2_655
Lu1 Fe1 3.3487(11) .
Lu1 Fe1 3.3487(11) 2_655
Lu2 O3 2.222(5) .
Lu2 O4 2.223(5) .
Lu2 O19 2.236(5) .
Lu2 O18 2.282(5) .
Lu2 O9 2.320(4) .
Lu2 O12 2.352(5) .
Lu2 O14 2.497(6) .
Lu2 O11 2.500(5) .
Lu2 Fe2 3.3505(11) .
Lu2 Fe3 3.3632(10) .
Fe1 O1 1.946(5) .
Fe1 O10 1.979(5) .
Fe1 O2 2.003(5) .
Fe1 O6 2.042(5) .
Fe1 O16 2.067(5) .
Fe1 N1 2.097(7) .
Fe2 O3 1.954(5) .
Fe2 O7 1.957(5) .
Fe2 O2 2.003(5) .
Fe2 O17 2.063(6) .
Fe2 O9 2.064(5) .
Fe2 N2 2.119(6) .
Fe3 O4 1.946(5) .
Fe3 O5 1.969(4) .
Fe3 O13 1.977(5) 2_655
Fe3 O12 2.065(5) .
Fe3 O20 2.068(5) .
Fe3 N3 2.110(6) .
O1 C1 1.439(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.373(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.418(10) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.435(11) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.37(2) .
O5 Fe3 1.969(4) 2_655
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O6 C6 1.333(9) .
C6 C7 1.402(11) .
C6 C11 1.415(11) .
C7 C8 1.375(12) .
C7 O8 1.394(10) .
C8 C9 1.389(13) .
C8 H8 0.9500 .
C9 C10 1.369(12) .
C9 H9 0.9500 .
C10 C11 1.407(11) .
C10 H10 0.9500 .
C11 C12 1.463(11) .
C12 N1 1.278(10) .
C12 H12 0.9500 .
N1 O7 1.404(8) .
O8 C13 1.448(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O9 C14 1.347(8) .
C14 C15 1.383(10) .
C14 C19 1.412(10) .
C15 C16 1.395(11) .
C15 O11 1.402(9) .
C16 C17 1.396(12) .
C16 H16 0.9500 .
C17 C18 1.365(13) .
C17 H17 0.9500 .
C18 C19 1.392(11) .
C18 H18 0.9500 .
C19 C20 1.476(11) .
C20 N2 1.305(10) .
C20 H20 0.9500 .
N2 O10 1.354(8) .
O11 C21 1.425(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O12 C22 1.336(8) .
C22 C23 1.408(10) .
C22 C27 1.414(10) .
C23 C24 1.371(12) .
C23 O14 1.399(9) .
C24 C25 1.405(14) .
C24 H24 0.9500 .
C25 C26 1.372(14) .
C25 H25 0.9500 .
C26 C27 1.398(12) .
C26 H26 0.9500 .
C27 C28 1.460(11) .
C28 N3 1.284(10) .
C28 H28A 0.9500 .
N3 O13 1.370(8) .
O13 Fe3 1.977(5) 2_655
O14 C29A 1.492(16) .
O14 C29B 1.50(3) .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
O15 C30 1.271(10) .
O16 C30 1.275(10) .
C30 C31 1.470(12) .
C31 C32 1.388(13) .
C31 C36 1.429(13) .
C32 C33 1.411(14) .
C32 H32 0.9500 .
C33 C34 1.363(18) .
C33 H33 0.9500 .
C34 C35 1.393(19) .
C34 H34 0.9500 .
C35 C36 1.407(15) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O17 C37 1.270(11) .
O18 C37 1.210(11) .
C37 C38B 1.533(16) .
C37 C38A 1.568(16) .
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 1.256(10) .
O20 C44 1.260(9) .
C44 C45 1.508(10) .
C45 C50 1.358(14) .
C45 C46 1.393(11) .
C46 C47 1.379(12) .
C46 H46 0.9500 .
C47 C48 1.342(16) .
C47 H47 0.9500 .
C48 C49 1.417(17) .
C48 H48 0.9500 .
C49 C50 1.378(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O62 C62 1.434(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 2.777(9) 153.4
