#------------------------------------------------------------------------------
#$Date: 2025-06-03 04:36:57 +0300 (Tue, 03 Jun 2025) $
#$Revision: 299919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250496.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_7250496
loop_
_publ_author_name
'Stati, Dumitru'
'van Leusen, Jan'
'Kravtsov, Victor Ch.'
'Chumakov, Yurii'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Variations of heterometallic cores and magnetic properties in
 Co(iii)--Y/Ln isobutyrate clusters with N-butyldiethanolamine: from
 tetranuclear to octanuclear clusters
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18209
_journal_page_last               18223
_journal_paper_doi               10.1039/D5RA02513C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C54 H115 Co3 N8 O32.5 Yb3'
_chemical_formula_weight         2092.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.351(4)
_cell_length_b                   19.684(4)
_cell_length_c                   19.219(4)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.18
_cell_volume                     7905(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.532
_diffrn_reflns_theta_max         24.532
_diffrn_reflns_theta_min         0.974
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         13166
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0541
_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)+(0.0016P)²+70.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9458
_reflns_number_total             13166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           SDA-241
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H115 Co3 N8 O32.50 Yb3'
_cod_database_code               7250496
_shelx_shelxl_version_number     2016/6
_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   0.472
_shelx_estimated_absorpt_t_max   0.786
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Yb1 Yb 0.28404(2) 0.17450(2) 0.84218(2) 0.02228(12) Uani 1 1 d . . . . .
Yb2 Yb 0.32249(2) 0.35416(2) 0.91465(2) 0.02553(12) Uani 1 1 d . . . . .
Yb3 Yb 0.17225(2) 0.32210(2) 0.77234(3) 0.03060(13) Uani 1 1 d . . . . .
Co1 Co 0.13360(7) 0.18481(7) 0.84878(8) 0.0308(3) Uani 1 1 d . . . . .
Co2 Co 0.42366(6) 0.22884(6) 0.92552(7) 0.0224(3) Uani 1 1 d . . . . .
Co3 Co 0.24442(7) 0.46693(7) 0.80863(8) 0.0313(3) Uani 1 1 d . . . . .
C1 C 0.3914(5) 0.0946(5) 0.9605(5) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4090(5) 0.0273(5) 0.9978(5) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.453155 0.031158 1.027516 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3619(6) 0.0105(6) 1.0476(6) 0.044(3) Uani 1 1 d . . . . .
H3A H 0.318957 0.002754 1.018926 0.066 Uiso 1 1 calc R U . . .
H3B H 0.360675 0.048571 1.080150 0.066 Uiso 1 1 calc R U . . .
H3C H 0.376469 -0.030540 1.075174 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4089(5) -0.0289(5) 0.9431(6) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.437504 -0.016335 0.911330 0.058 Uiso 1 1 calc R U . . .
H4B H 0.365347 -0.035004 0.915197 0.058 Uiso 1 1 calc R U . . .
H4C H 0.423649 -0.071398 0.967553 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4416(6) 0.3158(6) 1.0454(5) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.4796(6) 0.3371(6) 1.1186(6) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.457832 0.314536 1.153785 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5492(6) 0.3113(7) 1.1359(7) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.570906 0.329023 1.182220 0.096 Uiso 1 1 calc R U . . .
H7B H 0.571651 0.326985 1.099152 0.096 Uiso 1 1 calc R U . . .
H7C H 0.549409 0.261549 1.137174 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4767(8) 0.4099(8) 1.1326(9) 0.093(6) Uani 1 1 d . . . . .
H8A H 0.498303 0.434990 1.100208 0.140 Uiso 1 1 calc R U . . .
H8B H 0.498019 0.419293 1.181844 0.140 Uiso 1 1 calc R U . . .
H8C H 0.431893 0.424376 1.125086 0.140 Uiso 1 1 calc R U . . .
C9 C 0.2885(7) 0.5122(6) 0.9501(7) 0.056(4) Uani 1 1 d . . . . .
C10 C 0.2920(9) 0.5684(7) 1.0062(8) 0.075(5) Uani 1 1 d . . . . .
H10A H 0.284977 0.544779 1.049979 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3569(10) 0.5951(10) 1.0247(12) 0.129(9) Uani 1 1 d . . . . .
H11A H 0.360096 0.627112 1.064314 0.193 Uiso 1 1 calc R U . . .
H11B H 0.367258 0.618497 0.983515 0.193 Uiso 1 1 calc R U . . .
H11C H 0.386983 0.557549 1.038776 0.193 Uiso 1 1 calc R U . . .
C12 C 0.2371(11) 0.6189(10) 0.9875(12) 0.145(10) Uani 1 1 d . . . . .
H12A H 0.247304 0.652638 0.953979 0.218 Uiso 1 1 calc R U . . .
H12B H 0.230957 0.641940 1.030860 0.218 Uiso 1 1 calc R U . . .
H12C H 0.197856 0.594798 0.965805 0.218 Uiso 1 1 calc R U . . .
C13 C 0.1092(7) 0.4717(8) 0.7779(10) 0.080(5) Uani 1 1 d D . . . .
C14 C 0.0435(9) 0.5071(13) 0.7432(15) 0.066(5) Uani 0.612(13) 1 d D U P A 1
H14 H 0.052629 0.556098 0.735813 0.080 Uiso 0.612(13) 1 calc R U P A 1
C14' C 0.0611(16) 0.5210(16) 0.8043(18) 0.066(5) Uani 0.388(13) 1 d D U P A 2
H14' H 0.088785 0.561949 0.804148 0.079 Uiso 0.388(13) 1 calc R U P A 2
C15 C 0.0063(15) 0.5041(17) 0.7902(18) 0.111(10) Uani 0.612(13) 1 d D U P A 1
H15A H 0.029438 0.521846 0.835928 0.167 Uiso 0.612(13) 1 calc R U P A 1
H15B H -0.032253 0.531389 0.773498 0.167 Uiso 0.612(13) 1 calc R U P A 1
H15C H -0.005966 0.456766 0.796090 0.167 Uiso 0.612(13) 1 calc R U P A 1
C15' C 0.047(3) 0.536(3) 0.866(2) 0.117(11) Uani 0.388(13) 1 d D U P A 2
H15D H 0.082330 0.520514 0.904460 0.175 Uiso 0.388(13) 1 calc R U P A 2
H15E H 0.041632 0.584811 0.869901 0.175 Uiso 0.388(13) 1 calc R U P A 2
H15F H 0.007698 0.512406 0.870707 0.175 Uiso 0.388(13) 1 calc R U P A 2
C16 C 0.0050(10) 0.4781(11) 0.6699(13) 0.069(5) Uani 0.612(13) 1 d D U P A 1
H16A H 0.032035 0.480022 0.634410 0.103 Uiso 0.612(13) 1 calc R U P A 1
H16B H -0.007231 0.430919 0.676267 0.103 Uiso 0.612(13) 1 calc R U P A 1
H16C H -0.033518 0.505542 0.653676 0.103 Uiso 0.612(13) 1 calc R U P A 1
C16' C 0.0213(18) 0.535(2) 0.729(2) 0.068(5) Uani 0.388(13) 1 d D U P A 2
H16D H 0.044678 0.517607 0.693253 0.102 Uiso 0.388(13) 1 calc R U P A 2
H16E H -0.019943 0.511064 0.722701 0.102 Uiso 0.388(13) 1 calc R U P A 2
H16F H 0.013991 0.583469 0.721894 0.102 Uiso 0.388(13) 1 calc R U P A 2
C17 C 0.0380(6) 0.2347(6) 0.7327(7) 0.045(3) Uani 1 1 d . . . . .
C18 C -0.0311(6) 0.2289(8) 0.6910(8) 0.067(4) Uani 1 1 d . . . . .
H18A H -0.048765 0.183179 0.699192 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0695(11) 0.2839(12) 0.7181(12) 0.139(8) Uani 1 1 d . U . . .
H19A H -0.072369 0.323731 0.687072 0.209 Uiso 1 1 calc R U . . .
H19B H -0.048430 0.296572 0.766574 0.209 Uiso 1 1 calc R U . . .
H19C H -0.112657 0.266918 0.718245 0.209 Uiso 1 1 calc R U . . .
C20 C -0.0353(8) 0.2396(11) 0.6153(10) 0.113(7) Uani 1 1 d . . . . .
H20A H -0.006352 0.208073 0.598007 0.170 Uiso 1 1 calc R U . . .
H20B H -0.022985 0.286427 0.607117 0.170 Uiso 1 1 calc R U . . .
H20C H -0.079286 0.231491 0.589741 0.170 Uiso 1 1 calc R U . . .
C21 C 0.1763(6) 0.0541(5) 0.8154(6) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.1630(5) -0.0224(5) 0.8056(6) 0.037(3) Uani 1 1 d . . . . .
H22A H 0.119892 -0.031909 0.816270 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1615(8) -0.0430(7) 0.7281(8) 0.080(5) Uani 1 1 d . . . . .
H23A H 0.145483 -0.089609 0.720221 0.121 Uiso 1 1 calc R U . . .
H23B H 0.204853 -0.040408 0.718680 0.121 Uiso 1 1 calc R U . . .
H23C H 0.133293 -0.012113 0.696037 0.121 Uiso 1 1 calc R U . . .
C24 C 0.2110(7) -0.0626(6) 0.8553(7) 0.060(4) Uani 1 1 d . . . . .
H24A H 0.208413 -0.051398 0.904346 0.091 Uiso 1 1 calc R U . . .
H24B H 0.253890 -0.051758 0.847719 0.091 Uiso 1 1 calc R U . . .
H24C H 0.202497 -0.111099 0.846841 0.091 Uiso 1 1 calc R U . . .
C25 C 0.1378(5) 0.1273(6) 0.9792(7) 0.044(3) Uani 1 1 d . . . . .
H25A H 0.129328 0.129326 1.027892 0.052 Uiso 1 1 calc R U . . .
H25B H 0.130903 0.080010 0.961799 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2057(5) 0.1483(6) 0.9802(6) 0.042(3) Uani 1 1 d . . . . .
H26A H 0.218874 0.183530 1.017104 0.050 Uiso 1 1 calc R U . . .
H26B H 0.234368 0.108649 0.992618 0.050 Uiso 1 1 calc R U . . .
C27 C 0.0909(6) 0.2428(5) 0.9639(7) 0.046(3) Uani 1 1 d . . . . .
H27A H 0.129599 0.249690 1.001551 0.055 Uiso 1 1 calc R U . . .
H27B H 0.052787 0.246681 0.985591 0.055 Uiso 1 1 calc R U . . .
C28 C 0.0880(5) 0.2962(5) 0.9054(6) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.045505 0.295711 0.872943 0.048 Uiso 1 1 calc R U . . .
H28B H 0.095665 0.342139 0.926383 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0275(5) 0.1449(6) 0.9128(7) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.028642 0.106027 0.880401 0.062 Uiso 1 1 calc R U . . .
H29B H -0.001527 0.179389 0.885926 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0018(6) 0.1205(6) 0.9732(7) 0.052(4) Uani 1 1 d . . . . .
H30A H 0.001059 0.157098 1.009042 0.063 Uiso 1 1 calc R U . . .
H30B H 0.022812 0.081068 0.996240 0.063 Uiso 1 1 calc R U . . .
C31 C -0.0718(7) 0.1000(9) 0.9480(9) 0.081(5) Uani 1 1 d . . . . .
H31A H -0.096177 0.140099 0.926276 0.097 Uiso 1 1 calc R U . . .
H31B H -0.074341 0.064994 0.910578 0.097 Uiso 1 1 calc R U . . .
C32 C -0.1034(7) 0.0726(7) 1.0058(9) 0.073(5) Uani 1 1 d . . . . .
H32A H -0.100029 0.106254 1.043926 0.109 Uiso 1 1 calc R U . . .
H32B H -0.082003 0.030536 1.024895 0.109 Uiso 1 1 calc R U . . .
H32C H -0.148590 0.063265 0.985871 0.109 Uiso 1 1 calc R U . . .
C33 C 0.4984(5) 0.1627(6) 0.8479(6) 0.034(3) Uani 1 1 d . . . . .
H33A H 0.503104 0.120529 0.876542 0.041 Uiso 1 1 calc R U . . .
H33B H 0.531560 0.162802 0.818674 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4326(5) 0.1653(7) 0.8003(6) 0.046(3) Uani 1 1 d . . . . .
H34A H 0.433457 0.195340 0.759166 0.056 Uiso 1 1 calc R U . . .
H34B H 0.419988 0.119222 0.781918 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5115(6) 0.2852(6) 0.8547(7) 0.050(3) Uani 1 1 d D . . . .
H35A H 0.497826 0.275524 0.803256 0.060 Uiso 1 1 calc R U . . .
H35B H 0.556536 0.300819 0.863712 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4708(7) 0.3388(6) 0.8752(9) 0.076(5) Uani 1 1 d D . . . .
H36A H 0.494321 0.360978 0.919099 0.092 Uiso 1 1 calc R U . . .
H36B H 0.462762 0.373580 0.837272 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5622(5) 0.2138(5) 0.9564(5) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.551947 0.176224 0.986416 0.036 Uiso 1 1 calc R U . . .
H37B H 0.566622 0.255620 0.985721 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6266(5) 0.1988(6) 0.9380(6) 0.035(3) Uani 1 1 d . . . . .
H38A H 0.636391 0.233524 0.904461 0.042 Uiso 1 1 calc R U . . .
H38B H 0.625458 0.153806 0.914754 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6786(5) 0.1994(6) 1.0063(6) 0.044(3) Uani 1 1 d . . . . .
H39A H 0.679022 0.244541 1.029161 0.052 Uiso 1 1 calc R U . . .
H39B H 0.667798 0.165173 1.039700 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7454(6) 0.1843(7) 0.9929(7) 0.055(4) Uani 1 1 d . . . . .
H40A H 0.758518 0.220881 0.964384 0.083 Uiso 1 1 calc R U . . .
H40B H 0.744641 0.141140 0.967214 0.083 Uiso 1 1 calc R U . . .
H40C H 0.775928 0.181042 1.038428 0.083 Uiso 1 1 calc R U . . .
C41 C 0.3449(6) 0.5264(6) 0.7583(7) 0.052(3) Uani 1 1 d D . . . .
H41A H 0.359409 0.534686 0.713316 0.062 Uiso 1 1 calc R U . B 1
H41B H 0.365012 0.561004 0.793264 0.062 Uiso 1 1 calc R U . B 1
C42 C 0.3654(11) 0.4579(9) 0.7853(13) 0.035(4) Uani 0.517(18) 1 d D U P C 1
H42A H 0.362281 0.426402 0.744598 0.042 Uiso 0.517(18) 1 calc R U P C 1
H42B H 0.410745 0.459702 0.810368 0.042 Uiso 0.517(18) 1 calc R U P C 1
C42' C 0.3711(11) 0.4889(11) 0.8232(11) 0.035(4) Uani 0.483(18) 1 d D U P C 2
H42C H 0.414021 0.471148 0.820990 0.042 Uiso 0.483(18) 1 calc R U P C 2
H42D H 0.375540 0.519532 0.864758 0.042 Uiso 0.483(18) 1 calc R U P C 2
C43 C 0.2432(8) 0.5097(6) 0.6725(6) 0.061(4) Uani 1 1 d . . . . .
H43A H 0.202423 0.534598 0.656906 0.073 Uiso 1 1 calc R U . . .
H43B H 0.271467 0.521482 0.639449 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2305(9) 0.4391(7) 0.6677(7) 0.089(6) Uani 1 1 d . . . . .
H44A H 0.191362 0.431469 0.630858 0.107 Uiso 1 1 calc R U . . .
H44B H 0.266331 0.416219 0.651659 0.107 Uiso 1 1 calc R U . . .
C45 C 0.2537(6) 0.6041(5) 0.7560(7) 0.049(3) Uani 1 1 d . . . . .
H45A H 0.271120 0.617073 0.805979 0.059 Uiso 1 1 calc R U . . .
H45B H 0.206500 0.604626 0.749072 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2731(7) 0.6586(5) 0.7084(7) 0.053(4) Uani 1 1 d . . . . .
H46A H 0.320417 0.661397 0.717607 0.063 Uiso 1 1 calc R U . . .
H46B H 0.258057 0.645200 0.658089 0.063 Uiso 1 1 calc R U . . .
C47 C 0.2467(8) 0.7276(6) 0.7196(9) 0.074(5) Uani 1 1 d . . . . .
H47A H 0.260887 0.759836 0.686403 0.089 Uiso 1 1 calc R U . . .
H47B H 0.199395 0.725143 0.706422 0.089 Uiso 1 1 calc R U . . .
C48 C 0.2636(13) 0.7540(9) 0.7877(12) 0.142(10) Uani 1 1 d . . . . .
H48A H 0.310068 0.751175 0.804189 0.212 Uiso 1 1 calc R U . . .
H48B H 0.242450 0.727929 0.819780 0.212 Uiso 1 1 calc R U . . .
H48C H 0.250092 0.801640 0.787389 0.212 Uiso 1 1 calc R U . . .
C49 C 0.4916(7) 0.4354(8) 0.6839(7) 0.054(3) Uani 1 1 d . . . . .
C50 C 0.4951(6) 0.3656(7) 0.6604(7) 0.058(4) Uani 1 1 d . . . . .
H50A H 0.461062 0.338848 0.674570 0.087 Uiso 1 1 calc R U . . .
H50B H 0.536819 0.346277 0.682303 0.087 Uiso 1 1 calc R U . . .
H50C H 0.489809 0.364489 0.608551 0.087 Uiso 1 1 calc R U . . .
C51 C 0.3534(9) 0.5792(9) 0.2173(10) 0.092(6) Uani 1 1 d . . . . .
C52 C 0.3423(8) 0.5061(7) 0.2223(10) 0.097(6) Uani 1 1 d . . . . .
H52A H 0.308283 0.491829 0.182621 0.146 Uiso 1 1 calc R U . . .
H52B H 0.329463 0.496103 0.267351 0.146 Uiso 1 1 calc R U . . .
H52C H 0.381742 0.481356 0.220327 0.146 Uiso 1 1 calc R U . . .
C53 C 0.9256(10) 0.3438(13) 0.9373(12) 0.103(7) Uani 1 1 d . . . . .
C54 C 0.9431(11) 0.4090(11) 0.9662(13) 0.146(10) Uani 1 1 d . . . . .
H54A H 0.989608 0.414534 0.973342 0.219 Uiso 1 1 calc R U . . .
H54B H 0.929921 0.413630 1.011898 0.219 Uiso 1 1 calc R U . . .
H54C H 0.921903 0.443991 0.933320 0.219 Uiso 1 1 calc R U . . .
O1 O 0.2784(3) 0.2902(3) 0.8131(3) 0.0224(15) Uani 1 1 d . . . . .
H1 H 0.302581 0.298703 0.775818 0.027 Uiso 1 1 d R U . . .
O2 O 0.1827(3) 0.2044(4) 0.7799(4) 0.0317(17) Uani 1 1 d . . . . .
H2 H 0.168991 0.180532 0.734541 0.038 Uiso 1 1 d R U . . .
O3 O 0.3384(3) 0.2382(3) 0.9392(3) 0.0220(15) Uani 1 1 d . . . . .
H3 H 0.331438 0.223649 0.985787 0.026 Uiso 1 1 d R U . . .
O4 O 0.2216(3) 0.3938(3) 0.8638(4) 0.0331(18) Uani 1 1 d . . . . .
H4 H 0.195066 0.406612 0.897686 0.040 Uiso 1 1 d R U . . .
O5 O 0.3359(3) 0.0969(3) 0.9220(4) 0.0291(16) Uani 1 1 d . . . . .
O6 O 0.4333(3) 0.1405(3) 0.9690(3) 0.0236(15) Uani 1 1 d . . . . .
O7 O 0.4619(3) 0.2648(3) 1.0178(3) 0.0292(16) Uani 1 1 d . . . . .
O8 O 0.3928(4) 0.3510(4) 1.0220(4) 0.0394(19) Uani 1 1 d . . . . .
O9 O 0.3136(4) 0.4567(4) 0.9715(4) 0.046(2) Uani 1 1 d . . . . .
O10 O 0.2621(4) 0.5277(4) 0.8876(4) 0.047(2) Uani 1 1 d . . . . .
O11 O 0.1613(4) 0.5048(4) 0.7902(5) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.1020(4) 0.4091(4) 0.7726(5) 0.054(2) Uani 1 1 d . . . . .
O13 O 0.0733(3) 0.2803(4) 0.7183(4) 0.042(2) Uani 1 1 d . . . . .
O14 O 0.0536(4) 0.1917(4) 0.7831(5) 0.045(2) Uani 1 1 d . . . . .
O15 O 0.1309(3) 0.0887(3) 0.8298(4) 0.0341(18) Uani 1 1 d . . . . .
O16 O 0.2303(3) 0.0736(3) 0.8098(4) 0.0322(17) Uani 1 1 d . . . . .
O17 O 0.2120(3) 0.1742(3) 0.9131(3) 0.0250(15) Uani 1 1 d . . . . .
O18 O 0.1374(3) 0.2788(3) 0.8671(4) 0.0370(19) Uani 1 1 d . . . . .
O19 O 0.3882(3) 0.1896(3) 0.8378(3) 0.0235(15) Uani 1 1 d . . . . .
O20 O 0.4152(3) 0.3168(3) 0.8865(4) 0.0285(16) Uani 1 1 d . . . . .
O21 O 0.3290(3) 0.4333(3) 0.8308(3) 0.0271(16) Uani 1 1 d . . . . .
O22 O 0.2224(3) 0.4091(3) 0.7292(3) 0.0299(17) Uani 1 1 d . . . . .
O23 O 0.2507(4) 0.3226(4) 0.9888(4) 0.048(2) Uani 1 1 d . . . . .
H23D H 0.212960 0.346724 0.986754 0.057 Uiso 1 1 d R U . . .
H23E H 0.260430 0.286004 1.019779 0.057 Uiso 1 1 d R U . . .
O24 O 0.2914(3) 0.1512(3) 0.7242(4) 0.0307(16) Uani 1 1 d . . . . .
H24D H 0.255474 0.136679 0.691600 0.037 Uiso 1 1 d R U . . .
H24E H 0.330294 0.156320 0.710099 0.037 Uiso 1 1 d R U . . .
O25 O 0.1760(3) 0.2894(4) 0.6545(4) 0.0374(18) Uani 1 1 d . . . . .
H25C H 0.194826 0.317870 0.626164 0.045 Uiso 1 1 d R U . . .
H25D H 0.158537 0.248051 0.636694 0.045 Uiso 1 1 d R U . . .
O26 O 0.3534(4) 0.3153(4) 0.5807(4) 0.041(2) Uani 1 1 d . . . . .
O27 O 0.2878(4) 0.2455(4) 0.6165(4) 0.045(2) Uani 1 1 d . . . . .
O28 O 0.3548(4) 0.3047(4) 0.6935(4) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.0927(4) 0.1746(4) 0.9308(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.5067(4) 0.2231(4) 0.8957(4) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.2741(4) 0.5331(4) 0.7458(5) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.3339(4) 0.2897(4) 0.6298(5) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.4874(6) 0.4913(7) 0.7022(6) 0.067(3) Uani 1 1 d . . . . .
N7 N 0.3610(7) 0.6347(8) 0.2143(9) 0.102(5) Uani 1 1 d . . . . .
N8 N 0.9134(10) 0.2894(10) 0.9153(12) 0.135(8) Uani 1 1 d . . . . .
O32 O 0.1749(11) 0.4562(7) 0.9768(11) 0.057(6) Uani 0.61(3) 1 d . U P D 1
O32' O 0.1336(14) 0.4598(10) 0.9371(16) 0.046(8) Uani 0.39(3) 1 d . U P D 2
N5 N 0.1354(8) 0.1101(9) 0.6113(10) 0.074(3) Uani 0.794(11) 1 d D U P E 1
O29 O 0.1146(7) 0.1557(7) 0.6457(7) 0.074(3) Uani 0.794(11) 1 d D U P E 1
O30 O 0.0919(6) 0.0820(8) 0.5643(8) 0.074(3) Uani 0.794(11) 1 d D U P E 1
O31 O 0.1916(6) 0.0941(7) 0.6226(7) 0.075(3) Uani 0.794(11) 1 d D U P E 1
N5' N 0.113(3) 0.118(3) 0.599(3) 0.075(3) Uani 0.206(11) 1 d D U P E 2
O29' O 0.148(2) 0.156(3) 0.641(3) 0.075(3) Uani 0.206(11) 1 d D U P E 2
O30' O 0.116(3) 0.063(3) 0.565(3) 0.075(3) Uani 0.206(11) 1 d D U P E 2
O31' O 0.088(2) 0.174(3) 0.582(3) 0.075(3) Uani 0.206(11) 1 d D U P E 2
O33 O 0.260(2) 0.072(2) 0.602(2) 0.197(16) Uani 0.5 1 d . U P . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
_geom_angle_publ_flag
O17 Yb1 O19 145.2(2) . . ?
O17 Yb1 O5 83.7(2) . . ?
O19 Yb1 O5 76.6(2) . . ?
O17 Yb1 O16 78.3(2) . . ?
O19 Yb1 O16 122.7(2) . . ?
O5 Yb1 O16 75.6(2) . . ?
O17 Yb1 O2 68.5(2) . . ?
O19 Yb1 O2 140.0(2) . . ?
O5 Yb1 O2 142.0(2) . . ?
O16 Yb1 O2 73.8(2) . . ?
O17 Yb1 O1 97.9(2) . . ?
O19 Yb1 O1 82.3(2) . . ?
O5 Yb1 O1 143.6(2) . . ?
O16 Yb1 O1 140.5(2) . . ?
O2 Yb1 O1 68.5(2) . . ?
O17 Yb1 O3 79.0(2) . . ?
O19 Yb1 O3 68.3(2) . . ?
O5 Yb1 O3 74.4(2) . . ?
O16 Yb1 O3 144.0(2) . . ?
O2 Yb1 O3 122.0(2) . . ?
O1 Yb1 O3 70.3(2) . . ?
O17 Yb1 O24 140.5(2) . . ?
O19 Yb1 O24 74.3(2) . . ?
O5 Yb1 O24 113.4(2) . . ?
O16 Yb1 O24 72.6(2) . . ?
O2 Yb1 O24 78.0(2) . . ?
O1 Yb1 O24 88.3(2) . . ?
O3 Yb1 O24 138.7(2) . . ?
O17 Yb1 Co1 34.25(16) . . ?
O19 Yb1 Co1 168.89(16) . . ?
O5 Yb1 Co1 111.28(17) . . ?
O16 Yb1 Co1 67.92(17) . . ?
O2 Yb1 Co1 34.94(16) . . ?
O1 Yb1 Co1 86.87(15) . . ?
O3 Yb1 Co1 105.50(15) . . ?
O24 Yb1 Co1 108.22(17) . . ?
O17 Yb1 Co2 111.85(16) . . ?
O19 Yb1 Co2 33.79(15) . . ?
O5 Yb1 Co2 67.74(17) . . ?
O16 Yb1 Co2 140.02(18) . . ?
O2 Yb1 Co2 146.16(18) . . ?
O1 Yb1 Co2 78.21(15) . . ?
O3 Yb1 Co2 35.07(14) . . ?
O24 Yb1 Co2 107.61(17) . . ?
Co1 Yb1 Co2 140.55(4) . . ?
O17 Yb1 Yb3 76.10(16) . . ?
O19 Yb1 Yb3 115.78(16) . . ?
O5 Yb1 Yb3 157.78(17) . . ?
O16 Yb1 Yb3 108.57(17) . . ?
O2 Yb1 Yb3 34.76(17) . . ?
O1 Yb1 Yb3 34.87(15) . . ?
O3 Yb1 Yb3 92.52(15) . . ?
O24 Yb1 Yb3 88.30(16) . . ?
Co1 Yb1 Yb3 54.20(3) . . ?
Co2 Yb1 Yb3 111.40(3) . . ?
O17 Yb1 Yb2 84.51(16) . . ?
O19 Yb1 Yb2 75.73(15) . . ?
O5 Yb1 Yb2 109.61(17) . . ?
O16 Yb1 Yb2 161.47(17) . . ?
O2 Yb1 Yb2 93.49(18) . . ?
O1 Yb1 Yb2 35.44(15) . . ?
O3 Yb1 Yb2 35.22(15) . . ?
O24 Yb1 Yb2 118.66(17) . . ?
Co1 Yb1 Yb2 93.90(3) . . ?
Co2 Yb1 Yb2 53.99(3) . . ?
Yb3 Yb1 Yb2 59.84(2) . . ?
O21 Yb2 O20 82.5(2) . . ?
O21 Yb2 O8 122.3(3) . . ?
O20 Yb2 O8 76.4(3) . . ?
O21 Yb2 O4 69.8(2) . . ?
O20 Yb2 O4 142.0(2) . . ?
O8 Yb2 O4 140.5(2) . . ?
O21 Yb2 O9 76.1(2) . . ?
O20 Yb2 O9 123.5(3) . . ?
O8 Yb2 O9 72.6(3) . . ?
O4 Yb2 O9 75.3(3) . . ?
O21 Yb2 O3 141.8(2) . . ?
O20 Yb2 O3 68.7(2) . . ?
O8 Yb2 O3 75.6(2) . . ?
O4 Yb2 O3 119.9(2) . . ?
O9 Yb2 O3 140.8(2) . . ?
O21 Yb2 O1 81.4(2) . . ?
O20 Yb2 O1 81.4(2) . . ?
O8 Yb2 O1 144.1(2) . . ?
O4 Yb2 O1 69.5(2) . . ?
O9 Yb2 O1 143.0(2) . . ?
O3 Yb2 O1 70.2(2) . . ?
O21 Yb2 O23 138.3(2) . . ?
O20 Yb2 O23 139.1(2) . . ?
O8 Yb2 O23 80.6(3) . . ?
O4 Yb2 O23 71.5(2) . . ?
O9 Yb2 O23 79.6(3) . . ?
O3 Yb2 O23 73.1(2) . . ?
O1 Yb2 O23 99.2(3) . . ?
O21 Yb2 Co3 34.82(17) . . ?
O20 Yb2 Co3 115.60(17) . . ?
O8 Yb2 Co3 138.06(19) . . ?
O4 Yb2 Co3 35.61(16) . . ?
O9 Yb2 Co3 67.59(19) . . ?
O3 Yb2 Co3 146.15(16) . . ?
O1 Yb2 Co3 77.16(15) . . ?
O23 Yb2 Co3 104.16(18) . . ?
O21 Yb2 Co2 115.46(16) . . ?
O20 Yb2 Co2 34.31(16) . . ?
O8 Yb2 Co2 67.55(19) . . ?
O4 Yb2 Co2 146.22(17) . . ?
O9 Yb2 Co2 138.2(2) . . ?
O3 Yb2 Co2 35.12(15) . . ?
O1 Yb2 Co2 78.18(15) . . ?
O23 Yb2 Co2 105.29(17) . . ?
Co3 Yb2 Co2 144.03(4) . . ?
O21 Yb2 Yb3 76.66(17) . . ?
O20 Yb2 Yb3 114.82(18) . . ?
O8 Yb2 Yb3 160.14(19) . . ?
O4 Yb2 Yb3 34.85(17) . . ?
O9 Yb2 Yb3 110.1(2) . . ?
O3 Yb2 Yb3 92.80(16) . . ?
O1 Yb2 Yb3 35.11(15) . . ?
O23 Yb2 Yb3 80.6(2) . . ?
Co3 Yb2 Yb3 54.08(3) . . ?
Co2 Yb2 Yb3 111.69(3) . . ?
O21 Yb2 Yb1 114.61(16) . . ?
O20 Yb2 Yb1 75.37(17) . . ?
O8 Yb2 Yb1 110.79(18) . . ?
O4 Yb2 Yb1 92.65(17) . . ?
O9 Yb2 Yb1 160.5(2) . . ?
O3 Yb2 Yb1 35.31(16) . . ?
O1 Yb2 Yb1 35.28(15) . . ?
O23 Yb2 Yb1 81.96(19) . . ?
Co3 Yb2 Yb1 111.13(4) . . ?
Co2 Yb2 Yb1 54.09(3) . . ?
Yb3 Yb2 Yb1 60.038(13) . . ?
O22 Yb3 O18 146.6(2) . . ?
O22 Yb3 O12 78.1(3) . . ?
O18 Yb3 O12 87.5(3) . . ?
O22 Yb3 O13 124.3(3) . . ?
O18 Yb3 O13 78.8(3) . . ?
O12 Yb3 O13 74.1(3) . . ?
O22 Yb3 O1 80.0(2) . . ?
O18 Yb3 O1 94.9(2) . . ?
O12 Yb3 O1 143.0(3) . . ?
O13 Yb3 O1 142.6(2) . . ?
O22 Yb3 O2 136.7(2) . . ?
O18 Yb3 O2 67.6(2) . . ?
O12 Yb3 O2 143.4(3) . . ?
O13 Yb3 O2 74.9(2) . . ?
O1 Yb3 O2 68.7(2) . . ?
O22 Yb3 O4 69.2(2) . . ?
O18 Yb3 O4 78.1(2) . . ?
O12 Yb3 O4 74.9(3) . . ?
O13 Yb3 O4 141.8(3) . . ?
O1 Yb3 O4 69.6(2) . . ?
O2 Yb3 O4 122.2(2) . . ?
O22 Yb3 O25 75.2(2) . . ?
O18 Yb3 O25 138.1(3) . . ?
O12 Yb3 O25 111.0(3) . . ?
O13 Yb3 O25 71.4(3) . . ?
O1 Yb3 O25 91.5(2) . . ?
O2 Yb3 O25 76.5(2) . . ?
O4 Yb3 O25 141.8(2) . . ?
O22 Yb3 Co3 34.52(17) . . ?
O18 Yb3 Co3 112.12(19) . . ?
O12 Yb3 Co3 67.9(2) . . ?
O13 Yb3 Co3 139.49(19) . . ?
O1 Yb3 Co3 77.19(16) . . ?
O2 Yb3 Co3 145.55(17) . . ?
O4 Yb3 Co3 35.47(16) . . ?
O25 Yb3 Co3 109.65(18) . . ?
O22 Yb3 Co1 166.74(18) . . ?
O18 Yb3 Co1 34.17(17) . . ?
O12 Yb3 Co1 113.2(2) . . ?
O13 Yb3 Co1 67.30(19) . . ?
O1 Yb3 Co1 86.76(16) . . ?
O2 Yb3 Co1 34.70(16) . . ?
O4 Yb3 Co1 106.17(16) . . ?
O25 Yb3 Co1 105.42(18) . . ?
Co3 Yb3 Co1 141.56(4) . . ?
O22 Yb3 Yb2 75.30(18) . . ?
O18 Yb3 Yb2 81.53(19) . . ?
O12 Yb3 Yb2 109.4(2) . . ?
O13 Yb3 Yb2 159.91(19) . . ?
O1 Yb3 Yb2 35.54(15) . . ?
O2 Yb3 Yb2 93.69(17) . . ?
O4 Yb3 Yb2 34.48(17) . . ?
O25 Yb3 Yb2 122.77(18) . . ?
Co3 Yb3 Yb2 53.77(3) . . ?
Co1 Yb3 Yb2 93.86(3) . . ?
O22 Yb3 Yb1 113.23(17) . . ?
O18 Yb3 Yb1 73.54(17) . . ?
O12 Yb3 Yb1 159.1(2) . . ?
O13 Yb3 Yb1 109.58(19) . . ?
O1 Yb3 Yb1 35.13(15) . . ?
O2 Yb3 Yb1 34.68(17) . . ?
O4 Yb3 Yb1 92.39(17) . . ?
O25 Yb3 Yb1 89.30(18) . . ?
Co3 Yb3 Yb1 110.92(3) . . ?
Co1 Yb3 Yb1 53.83(3) . . ?
Yb2 Yb3 Yb1 60.122(18) . . ?
O17 Co1 O18 89.3(3) . . ?
O17 Co1 O2 86.4(3) . . ?
O18 Co1 O2 85.5(3) . . ?
O17 Co1 O14 177.7(3) . . ?
O18 Co1 O14 93.0(3) . . ?
O2 Co1 O14 94.1(3) . . ?
O17 Co1 O15 90.2(3) . . ?
O18 Co1 O15 179.2(3) . . ?
O2 Co1 O15 93.8(3) . . ?
O14 Co1 O15 87.5(3) . . ?
O17 Co1 N1 86.8(3) . . ?
O18 Co1 N1 87.7(3) . . ?
O2 Co1 N1 170.4(4) . . ?
O14 Co1 N1 93.1(4) . . ?
O15 Co1 N1 92.9(3) . . ?
O17 Co1 Yb1 42.5(2) . . ?
O18 Co1 Yb1 93.6(2) . . ?
O2 Co1 Yb1 44.8(2) . . ?
O14 Co1 Yb1 137.4(2) . . ?
O15 Co1 Yb1 85.5(2) . . ?
N1 Co1 Yb1 129.2(3) . . ?
O17 Co1 Yb3 96.6(2) . . ?
O18 Co1 Yb3 42.7(2) . . ?
O2 Co1 Yb3 44.5(2) . . ?
O14 Co1 Yb3 85.3(2) . . ?
O15 Co1 Yb3 136.8(2) . . ?
N1 Co1 Yb3 129.9(3) . . ?
Yb1 Co1 Yb3 71.97(3) . . ?
O19 Co2 O20 91.9(3) . . ?
O19 Co2 O3 86.7(3) . . ?
O20 Co2 O3 87.1(3) . . ?
O19 Co2 O6 90.3(3) . . ?
O20 Co2 O6 177.8(3) . . ?
O3 Co2 O6 92.7(3) . . ?
O19 Co2 O7 177.0(3) . . ?
O20 Co2 O7 91.0(3) . . ?
O3 Co2 O7 94.2(3) . . ?
O6 Co2 O7 86.8(3) . . ?
O19 Co2 N2 86.3(3) . . ?
O20 Co2 N2 87.4(3) . . ?
O3 Co2 N2 171.0(3) . . ?
O6 Co2 N2 93.0(3) . . ?
O7 Co2 N2 93.0(3) . . ?
O19 Co2 Yb2 96.6(2) . . ?
O20 Co2 Yb2 43.0(2) . . ?
O3 Co2 Yb2 45.10(18) . . ?
O6 Co2 Yb2 136.33(19) . . ?
O7 Co2 Yb2 86.1(2) . . ?
N2 Co2 Yb2 130.4(2) . . ?
O19 Co2 Yb1 42.33(19) . . ?
O20 Co2 Yb1 95.9(2) . . ?
O3 Co2 Yb1 45.16(19) . . ?
O6 Co2 Yb1 85.5(2) . . ?
O7 Co2 Yb1 138.0(2) . . ?
N2 Co2 Yb1 128.5(2) . . ?
Yb2 Co2 Yb1 71.92(3) . . ?
O22 Co3 O21 92.2(3) . . ?
O22 Co3 O11 91.0(4) . . ?
O21 Co3 O11 176.7(4) . . ?
O22 Co3 O10 176.8(3) . . ?
O21 Co3 O10 90.9(3) . . ?
O11 Co3 O10 85.8(4) . . ?
O22 Co3 O4 86.8(3) . . ?
O21 Co3 O4 87.2(3) . . ?
O11 Co3 O4 93.7(3) . . ?
O10 Co3 O4 93.6(3) . . ?
O22 Co3 N3 87.7(3) . . ?
O21 Co3 N3 87.6(3) . . ?
O11 Co3 N3 91.8(4) . . ?
O10 Co3 N3 92.1(3) . . ?
O4 Co3 N3 172.3(3) . . ?
O22 Co3 Yb2 96.1(2) . . ?
O21 Co3 Yb2 43.25(19) . . ?
O11 Co3 Yb2 137.0(3) . . ?
O10 Co3 Yb2 86.4(2) . . ?
O4 Co3 Yb2 44.7(2) . . ?
N3 Co3 Yb2 130.7(3) . . ?
O22 Co3 Yb3 42.9(2) . . ?
O21 Co3 Yb3 97.49(19) . . ?
O11 Co3 Yb3 85.4(3) . . ?
O10 Co3 Yb3 136.8(2) . . ?
O4 Co3 Yb3 45.1(2) . . ?
N3 Co3 Yb3 130.4(3) . . ?
Yb2 Co3 Yb3 72.14(4) . . ?
O6 C1 O5 127.4(9) . . ?
O6 C1 C2 117.7(10) . . ?
O5 C1 C2 114.8(9) . . ?
C1 C2 C4 110.0(8) . . ?
C1 C2 C3 110.3(8) . . ?
C4 C2 C3 111.0(9) . . ?
C1 C2 H2A 108.5 . . ?
C4 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C5 O8 128.6(10) . . ?
O7 C5 C6 116.4(11) . . ?
O8 C5 C6 115.0(10) . . ?
C8 C6 C5 113.8(12) . . ?
C8 C6 C7 111.0(11) . . ?
C5 C6 C7 114.4(10) . . ?
C8 C6 H6A 105.6 . . ?
C5 C6 H6A 105.6 . . ?
C7 C6 H6A 105.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C9 O10 127.3(11) . . ?
O9 C9 C10 116.3(12) . . ?
O10 C9 C10 116.4(12) . . ?
C11 C10 C12 118.0(15) . . ?
C11 C10 C9 109.8(14) . . ?
C12 C10 C9 112.4(14) . . ?
C11 C10 H10A 105.1 . . ?
C12 C10 H10A 105.1 . . ?
C9 C10 H10A 105.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O12 C13 O11 127.8(11) . . ?
O12 C13 C14' 124.0(19) . . ?
O11 C13 C14' 103.3(19) . . ?
O12 C13 C14 108.5(16) . . ?
O11 C13 C14 121.3(15) . . ?
C15 C14 C16 108(2) . . ?
C15 C14 C13 107(2) . . ?
C16 C14 C13 118(2) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C13 C14 H14 107.6 . . ?
C15' C14' C16' 129(3) . . ?
C15' C14' C13 135(3) . . ?
C16' C14' C13 94(2) . . ?
C15' C14' H14' 94.0 . . ?
C16' C14' H14' 94.0 . . ?
C13 C14' H14' 94.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O13 C17 O14 124.9(11) . . ?
O13 C17 C18 120.2(12) . . ?
O14 C17 C18 114.8(11) . . ?
C20 C18 C19 108.3(15) . . ?
C20 C18 C17 111.5(13) . . ?
C19 C18 C17 107.4(15) . . ?
C20 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O16 C21 O15 128.4(10) . . ?
O16 C21 C22 116.4(10) . . ?
O15 C21 C22 115.2(10) . . ?
C24 C22 C21 110.9(9) . . ?
C24 C22 C23 111.0(11) . . ?
C21 C22 C23 110.1(9) . . ?
C24 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 109.3(9) . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
N1 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O17 C26 C25 110.9(9) . . ?
O17 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
O17 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
N1 C27 C28 107.8(9) . . ?
N1 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
N1 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.5 . . ?
O18 C28 C27 106.7(8) . . ?
O18 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O18 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
N1 C29 C30 117.6(11) . . ?
N1 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
N1 C29 H29B 107.9 . . ?
C30 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 112.0(12) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 114.7(14) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 108.9(9) . . ?
N2 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
N2 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O19 C34 C33 110.2(8) . . ?
O19 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O19 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N2 C35 C36 110.0(9) . . ?
N2 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
N2 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O20 C36 C35 114.2(10) . . ?
O20 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
O20 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N2 C37 C38 116.9(8) . . ?
N2 C37 H37A 108.1 . . ?
C38 C37 H37A 108.1 . . ?
N2 C37 H37B 108.1 . . ?
C38 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 109.2(9) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 112.9(10) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42' C41 N3 112.4(13) . . ?
C42 C41 N3 110.7(12) . . ?
C42 C41 H41A 109.5 . . ?
N3 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O21 C42 C41 112.4(15) . . ?
O21 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
O21 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O21 C42' C41 109.5(15) . . ?
O21 C42' H42C 109.8 . . ?
C41 C42' H42C 109.8 . . ?
O21 C42' H42D 109.8 . . ?
C41 C42' H42D 109.8 . . ?
H42C C42' H42D 108.2 . . ?
C44 C43 N3 113.8(10) . . ?
C44 C43 H43A 108.8 . . ?
N3 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
N3 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
O22 C44 C43 115.2(11) . . ?
O22 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
O22 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
N3 C45 C46 117.5(10) . . ?
N3 C45 H45A 107.9 . . ?
C46 C45 H45A 107.9 . . ?
N3 C45 H45B 107.9 . . ?
C46 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C47 C46 C45 113.2(11) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 116.2(15) . . ?
C48 C47 H47A 108.2 . . ?
C46 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 C50 178.5(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 C52 179(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 C54 177(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Yb3 O1 Yb1 110.0(3) . . ?
Yb3 O1 Yb2 109.4(2) . . ?
Yb1 O1 Yb2 109.3(2) . . ?
Yb3 O1 H1 109.3 . . ?
Yb1 O1 H1 109.4 . . ?
Yb2 O1 H1 109.5 . . ?
Co1 O2 Yb1 100.3(3) . . ?
Co1 O2 Yb3 100.8(3) . . ?
Yb1 O2 Yb3 110.6(3) . . ?
Co1 O2 H2 114.7 . . ?
Yb1 O2 H2 114.4 . . ?
Yb3 O2 H2 114.5 . . ?
Co2 O3 Yb2 99.8(2) . . ?
Co2 O3 Yb1 99.8(3) . . ?
Yb2 O3 Yb1 109.5(3) . . ?
Co2 O3 H3 115.2 . . ?
Yb2 O3 H3 115.2 . . ?
Yb1 O3 H3 115.3 . . ?
Co3 O4 Yb2 99.6(3) . . ?
Co3 O4 Yb3 99.5(3) . . ?
Yb2 O4 Yb3 110.7(3) . . ?
Co3 O4 H4 115.0 . . ?
Yb2 O4 H4 115.0 . . ?
Yb3 O4 H4 115.0 . . ?
C1 O5 Yb1 133.2(6) . . ?
C1 O6 Co2 125.7(7) . . ?
C5 O7 Co2 124.4(7) . . ?
C5 O8 Yb2 132.9(7) . . ?
C9 O9 Yb2 132.6(8) . . ?
C9 O10 Co3 125.8(7) . . ?
C13 O11 Co3 125.9(8) . . ?
C13 O12 Yb3 132.4(8) . . ?
C17 O13 Yb3 134.5(8) . . ?
C17 O14 Co1 127.4(7) . . ?
C21 O15 Co1 125.4(7) . . ?
C21 O16 Yb1 131.4(7) . . ?
C26 O17 Co1 113.6(6) . . ?
C26 O17 Yb1 138.9(6) . . ?
Co1 O17 Yb1 103.2(3) . . ?
C28 O18 Co1 108.7(6) . . ?
C28 O18 Yb3 135.4(6) . . ?
Co1 O18 Yb3 103.2(3) . . ?
C34 O19 Co2 114.7(6) . . ?
C34 O19 Yb1 139.1(6) . . ?
Co2 O19 Yb1 103.9(3) . . ?
C36 O20 Co2 110.5(7) . . ?
C36 O20 Yb2 141.9(7) . . ?
Co2 O20 Yb2 102.6(3) . . ?
C42 O21 Co3 111.9(10) . . ?
C42' O21 Co3 107.3(10) . . ?
C42 O21 Yb2 145.2(9) . . ?
C42' O21 Yb2 136.4(9) . . ?
Co3 O21 Yb2 101.9(3) . . ?
C44 O22 Co3 112.6(7) . . ?
C44 O22 Yb3 143.0(7) . . ?
Co3 O22 Yb3 102.6(3) . . ?
Yb2 O23 H23D 120.0 . . ?
Yb2 O23 H23E 120.0 . . ?
H23D O23 H23E 120.0 . . ?
Yb1 O24 H24D 120.0 . . ?
Yb1 O24 H24E 120.0 . . ?
H24D O24 H24E 120.0 . . ?
Yb3 O25 H25C 120.0 . . ?
Yb3 O25 H25D 120.1 . . ?
H25C O25 H25D 120.0 . . ?
C29 N1 C27 110.5(9) . . ?
C29 N1 C25 110.4(9) . . ?
C27 N1 C25 111.2(9) . . ?
C29 N1 Co1 113.8(8) . . ?
C27 N1 Co1 107.8(6) . . ?
C25 N1 Co1 102.9(6) . . ?
C35 N2 C33 110.2(8) . . ?
C35 N2 C37 112.9(9) . . ?
C33 N2 C37 111.1(8) . . ?
C35 N2 Co2 105.9(6) . . ?
C33 N2 Co2 103.0(6) . . ?
C37 N2 Co2 113.3(6) . . ?
C41 N3 C45 112.0(9) . . ?
C41 N3 C43 111.2(10) . . ?
C45 N3 C43 109.1(9) . . ?
C41 N3 Co3 106.7(6) . . ?
C45 N3 Co3 113.7(7) . . ?
C43 N3 Co3 103.8(7) . . ?
O26 N4 O28 123.5(9) . . ?
O26 N4 O27 119.4(9) . . ?
O28 N4 O27 117.1(9) . . ?
O31 N5 O29 122.5(16) . . ?
O31 N5 O30 124.0(17) . . ?
O29 N5 O30 113.5(18) . . ?
N5 O31 O33 156(2) . . ?
O31' N5' O29' 79(4) . . ?
O31' N5' O30' 134(6) . . ?
O29' N5' O30' 139(7) . . ?
N5' O29' O31' 50(2) . . ?
N5' O31' O29' 51(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O17 2.255(6) . ?
Yb1 O19 2.262(6) . ?
Yb1 O5 2.284(7) . ?
Yb1 O16 2.314(7) . ?
Yb1 O2 2.324(7) . ?
Yb1 O1 2.342(6) . ?
Yb1 O3 2.347(6) . ?
Yb1 O24 2.351(7) . ?
Yb1 Co1 3.2468(15) . ?
Yb1 Co2 3.2612(17) . ?
Yb1 Yb3 3.8244(9) . ?
Yb1 Yb2 3.8276(9) . ?
Yb2 O21 2.265(6) . ?
Yb2 O20 2.279(6) . ?
Yb2 O8 2.289(8) . ?
Yb2 O4 2.310(7) . ?
Yb2 O9 2.322(7) . ?
Yb2 O3 2.341(6) . ?
Yb2 O1 2.351(6) . ?
Yb2 O23 2.380(7) . ?
Yb2 Co3 3.2346(16) . ?
Yb2 Co2 3.2572(14) . ?
Yb2 Yb3 3.8168(15) . ?
Yb3 O22 2.265(6) . ?
Yb3 O18 2.270(7) . ?
Yb3 O12 2.277(7) . ?
Yb3 O13 2.307(8) . ?
Yb3 O1 2.327(6) . ?
Yb3 O2 2.329(7) . ?
Yb3 O4 2.331(7) . ?
Yb3 O25 2.371(7) . ?
Yb3 Co3 3.2475(16) . ?
Yb3 Co1 3.2620(15) . ?
Co1 O17 1.877(6) . ?
Co1 O18 1.881(7) . ?
Co1 O2 1.890(7) . ?
Co1 O14 1.909(8) . ?
Co1 O15 1.925(7) . ?
Co1 N1 1.964(9) . ?
Co2 O19 1.868(6) . ?
Co2 O20 1.882(6) . ?
Co2 O3 1.901(6) . ?
Co2 O6 1.923(6) . ?
Co2 O7 1.929(7) . ?
Co2 N2 1.975(8) . ?
Co3 O22 1.885(7) . ?
Co3 O21 1.888(7) . ?
Co3 O11 1.890(8) . ?
Co3 O10 1.909(8) . ?
Co3 O4 1.910(6) . ?
Co3 N3 1.966(8) . ?
C1 O6 1.257(12) . ?
C1 O5 1.263(12) . ?
C1 C2 1.516(13) . ?
C2 C4 1.526(14) . ?
C2 C3 1.560(14) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O7 1.254(13) . ?
C5 O8 1.255(13) . ?
C5 C6 1.530(15) . ?
C6 C8 1.462(18) . ?
C6 C7 1.542(17) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O9 1.249(14) . ?
C9 O10 1.256(15) . ?
C9 C10 1.535(16) . ?
C10 C11 1.46(2) . ?
C10 C12 1.52(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O12 1.245(16) . ?
C13 O11 1.268(17) . ?
C13 C14' 1.572(15) . ?
C13 C14 1.585(14) . ?
C14 C15 1.32(3) . ?
C14 C16 1.58(3) . ?
C14 H14 1.0000 . ?
C14' C15' 1.32(3) . ?
C14' C16' 1.55(4) . ?
C14' H14' 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 O13 1.238(13) . ?
C17 O14 1.278(14) . ?
C17 C18 1.531(17) . ?
C18 C20 1.46(2) . ?
C18 C19 1.51(2) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O16 1.240(12) . ?
C21 O15 1.261(12) . ?
C21 C22 1.537(14) . ?
C22 C24 1.478(16) . ?
C22 C23 1.538(17) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(15) . ?
C25 N1 1.514(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O17 1.419(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N1 1.489(14) . ?
C27 C28 1.532(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O18 1.445(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N1 1.484(14) . ?
C29 C30 1.504(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.511(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N2 1.490(12) . ?
C33 C34 1.512(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O19 1.388(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N2 1.470(12) . ?
C35 C36 1.471(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O20 1.322(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.494(13) . ?
C37 C38 1.518(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.536(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.531(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42' 1.458(19) . ?
C41 C42 1.478(18) . ?
C41 N3 1.488(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O21 1.37(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42' O21 1.44(2) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43 C44 1.416(17) . ?
C43 N3 1.500(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O22 1.363(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N3 1.489(13) . ?
C45 C46 1.521(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.503(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.39(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N6 1.164(17) . ?
C49 C50 1.453(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N7 1.107(19) . ?
C51 C52 1.47(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N8 1.16(3) . ?
C53 C54 1.42(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 H1 0.9801 . ?
O2 H2 0.9800 . ?
O3 H3 0.9801 . ?
O4 H4 0.9800 . ?
O23 H23D 0.9299 . ?
O23 H23E 0.9299 . ?
O24 H24D 0.9300 . ?
O24 H24E 0.9298 . ?
O25 H25C 0.9301 . ?
O25 H25D 0.9300 . ?
O26 N4 1.216(10) . ?
O27 N4 1.300(11) . ?
O28 N4 1.249(11) . ?
N5 O31 1.216(15) . ?
N5 O29 1.249(18) . ?
N5 O30 1.281(17) . ?
O31 O33 1.66(4) . ?
N5' O31' 1.22(2) . ?
N5' O29' 1.25(2) . ?
N5' O30' 1.28(2) . ?
O29' O31' 1.57(7) . ?
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
C45 H45A O10 0.99 2.39 2.917(14) 112.5 .
C45 H45B O11 0.99 2.39 2.947(15) 114.6 .
O1 H1 O28 0.98 2.12 3.093(10) 173.3 .
O2 H2 O29 0.98 1.92 2.853(15) 158.1 .
O2 H2 O29' 0.98 1.82 2.78(5) 165.5 .
O3 H3 O26 0.98 1.94 2.872(9) 156.9 4_566
O4 H4 O32 0.98 1.93 2.847(16) 155.2 .
O4 H4 O32' 0.98 1.95 2.88(2) 157.5 .
O23 H23D O32 0.93 2.30 3.072(19) 140.5 .
O23 H23E O27 0.93 1.93 2.764(11) 148.0 4_566
O24 H24D O31 0.93 1.89 2.813(14) 169.8 .
O24 H24D O29' 0.93 2.33 3.14(5) 146.5 .
O24 H24D O33 0.93 2.17 2.79(4) 123.3 .
O25 H25D O29 0.93 2.07 2.929(15) 153.0 .
O25 H25D O29' 0.93 1.82 2.68(5) 153.1 .
O25 H25D O31' 0.93 2.21 3.10(5) 159.9 .
