#------------------------------------------------------------------------------
#$Date: 2025-06-03 03:36:57 +0200 (Tue 03 de Jun de 2025) $
#$Revision: 299919 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250502.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_7250502
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            'C47 H91.5 Co3 N7.5 Nd2 O26'
_chemical_formula_weight         1643.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                110.90(3)
_cell_angle_beta                 110.74(3)
_cell_angle_gamma                96.08(3)
_cell_formula_units_Z            2
_cell_length_a                   14.900(3)
_cell_length_b                   15.490(3)
_cell_length_c                   16.960(3)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.39
_cell_measurement_theta_min      2.31
_cell_volume                     3296.8(18)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1336
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33300
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.253
_diffrn_reflns_theta_max         24.253
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7450
_exptl_transmission_factor_min   0.5296
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0579
_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)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6733
_reflns_number_total             10546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           SD-249_sb
_cod_original_cell_volume        3296.8(14)
_cod_original_formula_sum        'C47 H91.50 Co3 N7.50 Nd2 O26'
_cod_database_code               7250502
_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   0.675
_shelx_estimated_absorpt_t_max   0.871
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.77938(4) 0.70371(3) 0.22438(4) 0.01855(15) Uani 1 1 d . . . . .
Nd2 Nd 1.04416(4) 0.60888(3) 0.28865(3) 0.01836(15) Uani 1 1 d . . . . .
Co1 Co 0.72385(9) 0.57264(8) 0.33060(9) 0.0190(3) Uani 1 1 d . . . . .
Co2 Co 0.77916(9) 0.45140(8) 0.19358(8) 0.0176(3) Uani 1 1 d . . . . .
Co3 Co 1.00477(9) 0.80278(8) 0.24233(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.5852(7) 0.6816(6) 0.2946(6) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.5100(9) 0.7292(9) 0.3196(9) 0.065(3) Uani 1 1 d D U . . .
H2 H 0.508728 0.784675 0.302484 0.078 Uiso 0.623(14) 1 calc R U P A 1
H2A H 0.466002 0.744116 0.268757 0.078 Uiso 0.377(14) 1 calc R U P A 2
C3 C 0.5467(17) 0.7694(19) 0.4283(11) 0.083(5) Uani 0.623(14) 1 d D U P A 1
H3A H 0.498872 0.800778 0.446360 0.124 Uiso 0.623(14) 1 calc R U P A 1
H3B H 0.552182 0.716445 0.446965 0.124 Uiso 0.623(14) 1 calc R U P A 1
H3C H 0.611955 0.815938 0.459222 0.124 Uiso 0.623(14) 1 calc R U P A 1
C4 C 0.4060(12) 0.6573(14) 0.2614(14) 0.069(5) Uani 0.623(14) 1 d D U P A 1
H4A H 0.356623 0.687778 0.277294 0.103 Uiso 0.623(14) 1 calc R U P A 1
H4B H 0.388894 0.637667 0.195047 0.103 Uiso 0.623(14) 1 calc R U P A 1
H4C H 0.406575 0.600916 0.274987 0.103 Uiso 0.623(14) 1 calc R U P A 1
C3' C 0.578(2) 0.823(2) 0.410(2) 0.080(7) Uani 0.377(14) 1 d D U P A 2
H3'1 H 0.535860 0.859911 0.432965 0.120 Uiso 0.377(14) 1 calc R U P A 2
H3'2 H 0.619367 0.805043 0.458303 0.120 Uiso 0.377(14) 1 calc R U P A 2
H3'3 H 0.620679 0.861592 0.395882 0.120 Uiso 0.377(14) 1 calc R U P A 2
C4' C 0.450(2) 0.683(2) 0.359(3) 0.072(5) Uani 0.377(14) 1 d D U P A 2
H4'1 H 0.403843 0.719929 0.372799 0.109 Uiso 0.377(14) 1 calc R U P A 2
H4'2 H 0.412291 0.616847 0.313642 0.109 Uiso 0.377(14) 1 calc R U P A 2
H4'3 H 0.495976 0.681507 0.416863 0.109 Uiso 0.377(14) 1 calc R U P A 2
C5 C 0.6432(7) 0.3687(7) 0.2479(6) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.5721(7) 0.2785(6) 0.2349(7) 0.028(3) Uani 1 1 d . . . . .
H6 H 0.505483 0.270281 0.186341 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5578(7) 0.2925(7) 0.3228(7) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.621010 0.298605 0.372108 0.052 Uiso 1 1 calc R U . . .
H7B H 0.507452 0.237075 0.309893 0.052 Uiso 1 1 calc R U . . .
H7C H 0.535870 0.350719 0.343116 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6042(8) 0.1874(6) 0.1966(7) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.669046 0.191653 0.242587 0.053 Uiso 1 1 calc R U . . .
H8B H 0.609463 0.180789 0.138886 0.053 Uiso 1 1 calc R U . . .
H8C H 0.554761 0.131426 0.183991 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9502(7) 0.3744(6) 0.2354(6) 0.0199(16) Uani 1 1 d . . . . .
C10 C 0.9822(7) 0.2815(6) 0.2186(6) 0.0199(16) Uani 1 1 d . . . . .
H10 H 1.054989 0.298310 0.258900 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9269(8) 0.2174(7) 0.2475(7) 0.032(3) Uani 1 1 d . . . . .
H11A H 0.855593 0.196792 0.206421 0.048 Uiso 1 1 calc R U . . .
H11B H 0.936989 0.253602 0.311941 0.048 Uiso 1 1 calc R U . . .
H11C H 0.952761 0.161044 0.242477 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9661(8) 0.2302(7) 0.1169(7) 0.037(3) Uani 1 1 d . . . . .
H12A H 0.894949 0.211406 0.076058 0.056 Uiso 1 1 calc R U . . .
H12B H 0.990914 0.172858 0.108409 0.056 Uiso 1 1 calc R U . . .
H12C H 1.002329 0.273412 0.101334 0.056 Uiso 1 1 calc R U . . .
C13 C 1.2003(7) 0.8366(7) 0.3858(6) 0.023(2) Uani 1 1 d . . . . .
C14 C 1.3028(7) 0.9054(7) 0.4509(7) 0.034(2) Uani 1 1 d D U . . .
H14 H 1.290129 0.967682 0.483080 0.041 Uiso 0.658(13) 1 calc R U P B 1
H14A H 1.339846 0.890147 0.410877 0.041 Uiso 0.342(13) 1 calc R U P B 2
C15 C 1.3598(7) 0.8776(7) 0.5284(6) 0.036(3) Uani 1 1 d . . . . .
H15A H 1.365269 0.812076 0.501079 0.053 Uiso 1 1 calc R U . . .
H15B H 1.324206 0.881056 0.567750 0.053 Uiso 1 1 calc R U . . .
H15C H 1.426570 0.921819 0.566233 0.053 Uiso 1 1 calc R U . . .
C16 C 1.3535(10) 0.9242(11) 0.3969(10) 0.032(3) Uani 0.658(13) 1 d D U P B 1
H16A H 1.419558 0.968569 0.439247 0.048 Uiso 0.658(13) 1 calc R U P B 1
H16B H 1.360601 0.863901 0.357108 0.048 Uiso 0.658(13) 1 calc R U P B 1
H16C H 1.314456 0.952772 0.357994 0.048 Uiso 0.658(13) 1 calc R U P B 1
C16' C 1.318(2) 1.0079(14) 0.482(2) 0.047(6) Uani 0.342(13) 1 d D U P B 2
H16D H 1.388823 1.040147 0.522931 0.070 Uiso 0.342(13) 1 calc R U P B 2
H16E H 1.299185 1.022912 0.427465 0.070 Uiso 0.342(13) 1 calc R U P B 2
H16F H 1.277704 1.030017 0.515285 0.070 Uiso 0.342(13) 1 calc R U P B 2
C17 C 0.9050(7) 0.9353(6) 0.3273(6) 0.017(2) Uani 1 1 d . . . . .
C18 C 0.8950(7) 1.0365(6) 0.3610(6) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.951223 1.079536 0.362546 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9000(7) 1.0710(7) 0.4616(6) 0.029(3) Uani 1 1 d . . . . .
H19A H 0.847952 1.026663 0.461596 0.044 Uiso 1 1 calc R U . . .
H19B H 0.889702 1.135391 0.481504 0.044 Uiso 1 1 calc R U . . .
H19C H 0.965357 1.072595 0.504546 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7960(7) 1.0417(7) 0.2943(7) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.792874 1.018608 0.231326 0.050 Uiso 1 1 calc R U . . .
H20B H 0.791839 1.108239 0.315160 0.050 Uiso 1 1 calc R U . . .
H20C H 0.740400 1.001593 0.294114 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8070(7) 0.7135(6) 0.5119(6) 0.024(2) Uani 1 1 d . . . . .
H21A H 0.854093 0.737231 0.578084 0.028 Uiso 1 1 calc R U . . .
H21B H 0.746383 0.735333 0.509355 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8547(7) 0.7531(6) 0.4613(6) 0.023(2) Uani 1 1 d . . . . .
H22A H 0.853896 0.820950 0.476963 0.027 Uiso 1 1 calc R U . . .
H22B H 0.924701 0.749697 0.480040 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8749(6) 0.5707(6) 0.4866(6) 0.021(2) Uani 1 1 d . . . . .
H23A H 0.883284 0.546377 0.534733 0.026 Uiso 1 1 calc R U . . .
H23B H 0.933441 0.624960 0.510984 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8681(7) 0.4903(6) 0.3970(6) 0.025(2) Uani 1 1 d . . . . .
H24A H 0.933774 0.477289 0.405727 0.030 Uiso 1 1 calc R U . . .
H24B H 0.819506 0.430375 0.379359 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7096(7) 0.5611(7) 0.4946(6) 0.026(2) Uani 1 1 d . . . . .
H25A H 0.701530 0.491015 0.468978 0.031 Uiso 1 1 calc R U . . .
H25B H 0.643773 0.571434 0.465169 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7381(7) 0.5977(7) 0.5987(7) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.797171 0.577291 0.627568 0.041 Uiso 1 1 calc R U . . .
H26B H 0.756201 0.668681 0.627240 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6541(10) 0.5607(9) 0.6185(8) 0.061(3) Uani 1 1 d D U . . .
H27A H 0.641480 0.490183 0.594937 0.074 Uiso 0.576(14) 1 calc R U P C 1
H27B H 0.593217 0.574102 0.582196 0.074 Uiso 0.576(14) 1 calc R U P C 1
H27C H 0.679493 0.582112 0.686719 0.074 Uiso 0.424(14) 1 calc R U P C 2
H27D H 0.600934 0.592358 0.600228 0.074 Uiso 0.424(14) 1 calc R U P C 2
C28 C 0.6690(17) 0.6008(16) 0.7196(12) 0.066(6) Uani 0.576(14) 1 d D U P C 1
H28A H 0.610033 0.571606 0.723555 0.099 Uiso 0.576(14) 1 calc R U P C 1
H28B H 0.727524 0.586183 0.756546 0.099 Uiso 0.576(14) 1 calc R U P C 1
H28C H 0.679079 0.670416 0.743758 0.099 Uiso 0.576(14) 1 calc R U P C 1
C28' C 0.607(2) 0.4554(16) 0.5734(17) 0.058(6) Uani 0.424(14) 1 d D U P C 2
H28D H 0.554424 0.441917 0.592404 0.087 Uiso 0.424(14) 1 calc R U P C 2
H28E H 0.578829 0.432624 0.505568 0.087 Uiso 0.424(14) 1 calc R U P C 2
H28F H 0.657769 0.422328 0.592477 0.087 Uiso 0.424(14) 1 calc R U P C 2
C29 C 0.6191(6) 0.4349(6) 0.0326(6) 0.017(2) Uani 1 1 d . . . . .
H29A H 0.558716 0.385666 -0.019381 0.021 Uiso 1 1 calc R U . . .
H29B H 0.636585 0.484557 0.012646 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5974(6) 0.4814(6) 0.1202(6) 0.0194(16) Uani 1 1 d . . . . .
H30A H 0.554501 0.524956 0.111456 0.023 Uiso 1 1 calc R U . . .
H30B H 0.563352 0.431303 0.131150 0.023 Uiso 1 1 calc R U . . .
C31 C 0.7792(6) 0.4164(6) 0.0226(6) 0.0194(16) Uani 1 1 d . . . . .
H31A H 0.745401 0.404497 -0.043541 0.023 Uiso 1 1 calc R U . . .
H31B H 0.827507 0.377256 0.028212 0.023 Uiso 1 1 calc R U . . .
C32 C 0.8333(7) 0.5226(6) 0.0824(6) 0.023(2) Uani 1 1 d . . . . .
H32A H 0.893968 0.537875 0.073116 0.028 Uiso 1 1 calc R U . . .
H32B H 0.789580 0.562052 0.063116 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6661(7) 0.2812(6) 0.0159(6) 0.021(2) Uani 1 1 d . . . . .
H33A H 0.615679 0.266764 0.038085 0.025 Uiso 1 1 calc R U . . .
H33B H 0.722149 0.255675 0.041699 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6196(7) 0.2273(6) -0.0908(6) 0.023(2) Uani 1 1 d . . . . .
H34A H 0.669950 0.237420 -0.114417 0.027 Uiso 1 1 calc R U . . .
H34B H 0.563764 0.252263 -0.118337 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5807(8) 0.1178(6) -0.1199(6) 0.035(3) Uani 1 1 d . . . . .
H35A H 0.637618 0.092763 -0.095062 0.042 Uiso 1 1 calc R U . . .
H35B H 0.534440 0.108884 -0.091759 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5274(8) 0.0606(7) -0.2248(7) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.467565 0.081245 -0.249108 0.066 Uiso 1 1 calc R U . . .
H36B H 0.508316 -0.007795 -0.239776 0.066 Uiso 1 1 calc R U . . .
H36C H 0.571813 0.071418 -0.253277 0.066 Uiso 1 1 calc R U . . .
C37 C 0.9423(7) 0.8049(7) 0.0653(7) 0.032(3) Uani 1 1 d . . . . .
H37A H 0.938825 0.848837 0.034499 0.039 Uiso 1 1 calc R U . . .
H37B H 0.941044 0.741369 0.021872 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8555(7) 0.7963(7) 0.0903(6) 0.027(2) Uani 1 1 d . . . . .
H38A H 0.847981 0.860771 0.121687 0.032 Uiso 1 1 calc R U . . .
H38B H 0.793428 0.758921 0.033253 0.032 Uiso 1 1 calc R U . . .
C39 C 1.1123(7) 0.7916(6) 0.1384(7) 0.029(3) Uani 1 1 d . . . . .
H39A H 1.178218 0.825324 0.191691 0.035 Uiso 1 1 calc R U . . .
H39B H 1.118007 0.790713 0.081769 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0814(7) 0.6880(6) 0.1264(6) 0.026(2) Uani 1 1 d . . . . .
H40A H 1.030661 0.647311 0.062236 0.031 Uiso 1 1 calc R U . . .
H40B H 1.139812 0.661380 0.137505 0.031 Uiso 1 1 calc R U . . .
C41 C 1.0783(7) 0.9506(6) 0.1942(7) 0.028(2) Uani 1 1 d . . . . .
H41A H 1.132433 0.972414 0.257161 0.034 Uiso 1 1 calc R U . . .
H41B H 1.024854 0.981060 0.201348 0.034 Uiso 1 1 calc R U . . .
C42 C 1.1193(8) 0.9877(6) 0.1370(7) 0.031(3) Uani 1 1 d . . . . .
H42A H 1.063821 0.976659 0.077791 0.037 Uiso 1 1 calc R U . . .
H42B H 1.166565 0.951828 0.121781 0.037 Uiso 1 1 calc R U . . .
C43 C 1.1729(8) 1.0961(7) 0.1924(7) 0.037(3) Uani 1 1 d . . . . .
H43A H 1.182787 1.121746 0.149475 0.044 Uiso 1 1 calc R U . . .
H43B H 1.129915 1.129852 0.218144 0.044 Uiso 1 1 calc R U . . .
C44 C 1.2724(8) 1.1168(8) 0.2710(9) 0.065(4) Uani 1 1 d . . . . .
H44A H 1.262927 1.093271 0.314820 0.097 Uiso 1 1 calc R U . . .
H44B H 1.303086 1.186047 0.303345 0.097 Uiso 1 1 calc R U . . .
H44C H 1.315712 1.084400 0.245944 0.097 Uiso 1 1 calc R U . . .
C45 C 0.7505(13) 0.9762(8) 0.0275(9) 0.055(4) Uani 1 1 d . . . . .
C46 C 0.6482(10) 0.9602(9) 0.0207(10) 0.089(6) Uani 1 1 d . . . . .
H46A H 0.636856 0.912554 0.044053 0.133 Uiso 1 1 calc R U . . .
H46B H 0.600644 0.936797 -0.044540 0.133 Uiso 1 1 calc R U . . .
H46C H 0.638970 1.020614 0.057899 0.133 Uiso 1 1 calc R U . . .
C47 C 0.6627(14) 0.6735(17) 0.8459(13) 0.030(5) Uani 0.5 1 d . . P . .
C48 C 0.6218(13) 0.5725(14) 0.8314(13) 0.035(6) Uani 0.5 1 d . . P . .
H48A H 0.614796 0.574470 0.887316 0.052 Uiso 0.5 1 calc R U P . .
H48B H 0.667537 0.533918 0.819578 0.052 Uiso 0.5 1 calc R U P . .
H48C H 0.556557 0.543869 0.778008 0.052 Uiso 0.5 1 calc R U P . .
O1 O 0.9652(4) 0.7426(4) 0.3110(4) 0.0157(14) Uani 1 1 d . . . . .
H1 H 0.968694 0.782698 0.367433 0.019 Uiso 1 1 d R U . . .
O2 O 0.6164(4) 0.6996(4) 0.2407(4) 0.0211(15) Uani 1 1 d . . . . .
O3 O 0.6129(4) 0.6239(4) 0.3330(4) 0.0235(16) Uani 1 1 d . . . . .
O4 O 0.6421(4) 0.4506(4) 0.3015(4) 0.0192(15) Uani 1 1 d . . . . .
O5 O 0.6951(4) 0.3546(4) 0.2018(4) 0.0190(15) Uani 1 1 d . . . . .
O6 O 0.8581(4) 0.3629(4) 0.1835(4) 0.0241(16) Uani 1 1 d . . . . .
O7 O 1.0117(4) 0.4539(4) 0.2943(4) 0.0210(15) Uani 1 1 d . . . . .
O8 O 1.1835(4) 0.7529(4) 0.3816(4) 0.0231(15) Uani 1 1 d . . . . .
O9 O 1.1392(4) 0.8701(4) 0.3375(4) 0.0212(15) Uani 1 1 d . . . . .
O10 O 0.9738(4) 0.9230(4) 0.2993(4) 0.0212(15) Uani 1 1 d . . . . .
O11 O 0.8425(4) 0.8708(4) 0.3248(4) 0.0188(15) Uani 1 1 d . . . . .
O12 O 0.7981(4) 0.6960(4) 0.3637(4) 0.0187(15) Uani 1 1 d . . . . .
O13 O 0.8352(4) 0.5270(4) 0.3260(4) 0.0210(15) Uani 1 1 d . . . . .
O14 O 0.6931(4) 0.5341(4) 0.1975(4) 0.0190(15) Uani 1 1 d . . . . .
O15 O 0.8604(4) 0.5454(4) 0.1795(4) 0.0176(14) Uani 1 1 d . . . . .
O16 O 0.8727(4) 0.7494(4) 0.1508(4) 0.0205(15) Uani 1 1 d . . . . .
O17 O 1.0414(4) 0.6891(4) 0.1919(4) 0.0205(15) Uani 1 1 d . . . . .
O18 O 0.6789(5) 0.8008(4) 0.1420(4) 0.0253(16) Uani 1 1 d . . . . .
O19 O 0.6410(4) 0.6462(4) 0.0558(4) 0.0262(16) Uani 1 1 d . . . . .
O20 O 0.5643(5) 0.7371(4) -0.0033(4) 0.0313(17) Uani 1 1 d . . . . .
O21 O 1.0562(4) 0.6747(4) 0.4535(4) 0.0251(16) Uani 1 1 d . . . . .
O22 O 1.1789(5) 0.6099(4) 0.4454(4) 0.0282(17) Uani 1 1 d . . . . .
O23 O 1.1887(5) 0.7061(4) 0.5820(4) 0.0304(17) Uani 1 1 d . . . . .
O24 O 1.0284(5) 0.4741(4) 0.1322(4) 0.0259(16) Uani 1 1 d . . . . .
O25 O 1.1796(5) 0.5556(5) 0.2371(4) 0.0304(17) Uani 1 1 d . . . . .
O26 O 1.1557(5) 0.4475(5) 0.1008(5) 0.0397(19) Uani 1 1 d . . . . .
N1 N 0.7803(5) 0.6047(5) 0.4654(5) 0.0164(17) Uani 1 1 d . . . . .
N2 N 0.7042(5) 0.3891(5) 0.0554(5) 0.0222(19) Uani 1 1 d . . . . .
N3 N 1.0378(5) 0.8441(5) 0.1551(5) 0.0190(18) Uani 1 1 d . . . . .
N4 N 0.6266(5) 0.7287(5) 0.0635(5) 0.0209(19) Uani 1 1 d . . . . .
N5 N 1.1436(6) 0.6647(5) 0.4952(6) 0.0233(19) Uani 1 1 d . . . . .
N6 N 1.1225(6) 0.4908(6) 0.1553(5) 0.026(2) Uani 1 1 d . . . . .
N7 N 0.8322(11) 0.9910(9) 0.0366(9) 0.078(4) Uani 1 1 d . . . . .
N8 N 0.6940(15) 0.7534(14) 0.8607(13) 0.054(6) Uani 0.5 1 d . . 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'
Nd Nd -0.1943 3.0179 '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
O12 Nd1 O16 141.71(19) . . ?
O12 Nd1 O11 81.2(2) . . ?
O16 Nd1 O11 81.3(2) . . ?
O12 Nd1 O1 77.34(19) . . ?
O16 Nd1 O1 64.79(19) . . ?
O11 Nd1 O1 70.87(19) . . ?
O12 Nd1 O2 69.9(2) . . ?
O16 Nd1 O2 144.2(2) . . ?
O11 Nd1 O2 91.43(19) . . ?
O1 Nd1 O2 144.86(19) . . ?
O12 Nd1 O14 68.15(19) . . ?
O16 Nd1 O14 130.22(19) . . ?
O11 Nd1 O14 147.32(19) . . ?
O1 Nd1 O14 111.24(17) . . ?
O2 Nd1 O14 68.08(18) . . ?
O12 Nd1 O19 138.9(2) . . ?
O16 Nd1 O19 79.1(2) . . ?
O11 Nd1 O19 119.63(19) . . ?
O1 Nd1 O19 140.82(19) . . ?
O2 Nd1 O19 74.3(2) . . ?
O14 Nd1 O19 80.35(19) . . ?
O12 Nd1 O18 129.5(2) . . ?
O16 Nd1 O18 74.6(2) . . ?
O11 Nd1 O18 70.40(19) . . ?
O1 Nd1 O18 126.85(18) . . ?
O2 Nd1 O18 70.0(2) . . ?
O14 Nd1 O18 121.07(18) . . ?
O19 Nd1 O18 49.43(18) . . ?
O12 Nd1 O15 89.82(18) . . ?
O16 Nd1 O15 79.96(18) . . ?
O11 Nd1 O15 136.31(18) . . ?
O1 Nd1 O15 65.44(17) . . ?
O2 Nd1 O15 125.39(18) . . ?
O14 Nd1 O15 57.32(17) . . ?
O19 Nd1 O15 94.87(17) . . ?
O18 Nd1 O15 139.08(18) . . ?
O12 Nd1 Co1 32.44(14) . . ?
O16 Nd1 Co1 152.26(14) . . ?
O11 Nd1 Co1 112.42(14) . . ?
O1 Nd1 Co1 95.95(13) . . ?
O2 Nd1 Co1 62.23(14) . . ?
O14 Nd1 Co1 35.83(13) . . ?
O19 Nd1 Co1 111.13(14) . . ?
O18 Nd1 Co1 132.08(14) . . ?
O15 Nd1 Co1 73.63(12) . . ?
O12 Nd1 Co3 109.55(14) . . ?
O16 Nd1 Co3 32.22(14) . . ?
O11 Nd1 Co3 66.51(14) . . ?
O1 Nd1 Co3 34.02(13) . . ?
O2 Nd1 Co3 157.34(13) . . ?
O14 Nd1 Co3 133.80(13) . . ?
O19 Nd1 Co3 111.26(15) . . ?
O18 Nd1 Co3 96.48(14) . . ?
O15 Nd1 Co3 76.83(12) . . ?
Co1 Nd1 Co3 129.59(4) . . ?
O17 Nd2 O7 145.67(19) . . ?
O17 Nd2 O8 73.3(2) . . ?
O7 Nd2 O8 133.37(19) . . ?
O17 Nd2 O1 64.46(19) . . ?
O7 Nd2 O1 134.25(19) . . ?
O8 Nd2 O1 75.49(19) . . ?
O17 Nd2 O15 81.32(19) . . ?
O7 Nd2 O15 80.85(19) . . ?
O8 Nd2 O15 144.11(19) . . ?
O1 Nd2 O15 70.80(18) . . ?
O17 Nd2 O21 129.51(19) . . ?
O7 Nd2 O21 83.9(2) . . ?
O8 Nd2 O21 72.8(2) . . ?
O1 Nd2 O21 71.56(19) . . ?
O15 Nd2 O21 106.87(19) . . ?
O17 Nd2 O25 79.4(2) . . ?
O7 Nd2 O25 85.8(2) . . ?
O8 Nd2 O25 77.6(2) . . ?
O1 Nd2 O25 139.7(2) . . ?
O15 Nd2 O25 122.50(19) . . ?
O21 Nd2 O25 126.96(19) . . ?
O17 Nd2 O24 75.49(19) . . ?
O7 Nd2 O24 71.36(19) . . ?
O8 Nd2 O24 122.3(2) . . ?
O1 Nd2 O24 128.96(19) . . ?
O15 Nd2 O24 73.14(19) . . ?
O21 Nd2 O24 155.0(2) . . ?
O25 Nd2 O24 49.68(19) . . ?
O17 Nd2 O22 136.5(2) . . ?
O7 Nd2 O22 68.45(19) . . ?
O8 Nd2 O22 65.6(2) . . ?
O1 Nd2 O22 115.70(19) . . ?
O15 Nd2 O22 141.87(19) . . ?
O21 Nd2 O22 49.52(19) . . ?
O25 Nd2 O22 78.4(2) . . ?
O24 Nd2 O22 115.04(19) . . ?
O17 Nd2 Co3 32.18(14) . . ?
O7 Nd2 Co3 160.78(14) . . ?
O8 Nd2 Co3 64.77(14) . . ?
O1 Nd2 Co3 33.50(13) . . ?
O15 Nd2 Co3 80.19(13) . . ?
O21 Nd2 Co3 98.69(14) . . ?
O25 Nd2 Co3 107.09(15) . . ?
O24 Nd2 Co3 105.82(14) . . ?
O22 Nd2 Co3 127.24(14) . . ?
O12 Co1 O13 88.7(2) . . ?
O12 Co1 O3 88.8(3) . . ?
O13 Co1 O3 176.9(3) . . ?
O12 Co1 O4 175.7(3) . . ?
O13 Co1 O4 95.1(3) . . ?
O3 Co1 O4 87.5(3) . . ?
O12 Co1 O14 91.8(2) . . ?
O13 Co1 O14 80.2(2) . . ?
O3 Co1 O14 98.2(3) . . ?
O4 Co1 O14 90.8(2) . . ?
O12 Co1 N1 86.7(3) . . ?
O13 Co1 N1 88.3(3) . . ?
O3 Co1 N1 93.2(3) . . ?
O4 Co1 N1 91.5(3) . . ?
O14 Co1 N1 168.4(3) . . ?
O12 Co1 Co2 103.11(19) . . ?
O13 Co1 Co2 41.86(18) . . ?
O3 Co1 Co2 137.42(19) . . ?
O4 Co1 Co2 81.05(19) . . ?
O14 Co1 Co2 41.68(17) . . ?
N1 Co1 Co2 127.7(2) . . ?
O12 Co1 Nd1 41.58(18) . . ?
O13 Co1 Nd1 85.81(19) . . ?
O3 Co1 Nd1 91.14(19) . . ?
O4 Co1 Nd1 140.53(18) . . ?
O14 Co1 Nd1 50.40(17) . . ?
N1 Co1 Nd1 128.0(2) . . ?
Co2 Co1 Nd1 73.57(4) . . ?
O6 Co2 O14 176.5(2) . . ?
O6 Co2 O13 101.8(3) . . ?
O14 Co2 O13 81.1(2) . . ?
O6 Co2 O5 83.7(3) . . ?
O14 Co2 O5 94.3(3) . . ?
O13 Co2 O5 91.6(2) . . ?
O6 Co2 O15 96.2(3) . . ?
O14 Co2 O15 85.8(2) . . ?
O13 Co2 O15 90.9(2) . . ?
O5 Co2 O15 177.5(2) . . ?
O6 Co2 N2 88.9(3) . . ?
O14 Co2 N2 88.2(3) . . ?
O13 Co2 N2 169.3(3) . . ?
O5 Co2 N2 89.6(3) . . ?
O15 Co2 N2 87.9(3) . . ?
O6 Co2 Co1 138.4(2) . . ?
O14 Co2 Co1 43.56(18) . . ?
O13 Co2 Co1 40.87(18) . . ?
O5 Co2 Co1 80.80(18) . . ?
O15 Co2 Co1 100.90(17) . . ?
N2 Co2 Co1 129.1(2) . . ?
O16 Co3 O17 92.1(3) . . ?
O16 Co3 O1 87.0(2) . . ?
O17 Co3 O1 85.1(2) . . ?
O16 Co3 O9 174.4(3) . . ?
O17 Co3 O9 92.8(3) . . ?
O1 Co3 O9 96.1(3) . . ?
O16 Co3 O10 90.7(3) . . ?
O17 Co3 O10 177.1(3) . . ?
O1 Co3 O10 95.0(2) . . ?
O9 Co3 O10 84.3(2) . . ?
O16 Co3 N3 87.9(3) . . ?
O17 Co3 N3 87.5(3) . . ?
O1 Co3 N3 170.9(3) . . ?
O9 Co3 N3 89.6(3) . . ?
O10 Co3 N3 92.6(3) . . ?
O16 Co3 Nd1 42.27(18) . . ?
O17 Co3 Nd1 99.17(18) . . ?
O1 Co3 Nd1 46.85(17) . . ?
O9 Co3 Nd1 139.05(19) . . ?
O10 Co3 Nd1 82.94(18) . . ?
N3 Co3 Nd1 129.6(2) . . ?
O16 Co3 Nd2 99.17(18) . . ?
O17 Co3 Nd2 41.96(18) . . ?
O1 Co3 Nd2 44.96(16) . . ?
O9 Co3 Nd2 86.31(18) . . ?
O10 Co3 Nd2 137.34(18) . . ?
N3 Co3 Nd2 128.8(2) . . ?
Nd1 Co3 Nd2 77.46(4) . . ?
O2 C1 O3 125.5(9) . . ?
O2 C1 C2 119.8(9) . . ?
O3 C1 C2 114.8(10) . . ?
C1 C2 C4 109.0(11) . . ?
C1 C2 C4' 117.3(15) . . ?
C1 C2 C3 107.9(11) . . ?
C4 C2 C3 115.3(15) . . ?
C1 C2 C3' 102.5(16) . . ?
C4' C2 C3' 100(2) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C1 C2 H2A 112.1 . . ?
C4' C2 H2A 112.1 . . ?
C3' C2 H2A 112.1 . . ?
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 . . ?
C2 C3' H3'1 109.5 . . ?
C2 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2 C4' H4'1 109.5 . . ?
C2 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
O5 C5 O4 125.4(9) . . ?
O5 C5 C6 116.9(8) . . ?
O4 C5 C6 117.6(8) . . ?
C7 C6 C8 113.2(8) . . ?
C7 C6 C5 112.1(8) . . ?
C8 C6 C5 111.6(8) . . ?
C7 C6 H6 106.5 . . ?
C8 C6 H6 106.5 . . ?
C5 C6 H6 106.5 . . ?
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 . . ?
O7 C9 O6 125.2(8) . . ?
O7 C9 C10 120.6(8) . . ?
O6 C9 C10 114.2(8) . . ?
C9 C10 C12 110.7(7) . . ?
C9 C10 C11 110.1(7) . . ?
C12 C10 C11 112.1(8) . . ?
C9 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
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 . . ?
O8 C13 O9 126.3(9) . . ?
O8 C13 C14 118.9(9) . . ?
O9 C13 C14 114.8(8) . . ?
C16' C14 C13 121.3(15) . . ?
C16 C14 C13 109.9(9) . . ?
C16' C14 C15 113.0(15) . . ?
C16 C14 C15 117.7(10) . . ?
C13 C14 C15 112.6(8) . . ?
C16 C14 H14 105.2 . . ?
C13 C14 H14 105.2 . . ?
C15 C14 H14 105.2 . . ?
C16' C14 H14A 102.2 . . ?
C13 C14 H14A 102.2 . . ?
C15 C14 H14A 102.2 . . ?
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 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 . . ?
O11 C17 O10 126.5(8) . . ?
O11 C17 C18 118.0(8) . . ?
O10 C17 C18 115.4(8) . . ?
C17 C18 C20 110.2(7) . . ?
C17 C18 C19 110.1(7) . . ?
C20 C18 C19 110.0(8) . . ?
C17 C18 H18 108.9 . . ?
C20 C18 H18 108.9 . . ?
C19 C18 H18 108.9 . . ?
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 . . ?
N1 C21 C22 109.0(7) . . ?
N1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O12 C22 C21 107.4(7) . . ?
O12 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
O12 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N1 C23 C24 109.7(7) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O13 C24 C23 104.8(7) . . ?
O13 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
O13 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
N1 C25 C26 117.1(8) . . ?
N1 C25 H25A 108.0 . . ?
C26 C25 H25A 108.0 . . ?
N1 C25 H25B 108.0 . . ?
C26 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 112.0(8) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28' C27 C26 118.4(15) . . ?
C26 C27 C28 117.0(12) . . ?
C26 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
C28' C27 H27C 107.7 . . ?
C26 C27 H27C 107.7 . . ?
C28' C27 H27D 107.7 . . ?
C26 C27 H27D 107.7 . . ?
H27C C27 H27D 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
N2 C29 C30 110.0(7) . . ?
N2 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N2 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O14 C30 C29 106.0(7) . . ?
O14 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
O14 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N2 C31 C32 108.7(7) . . ?
N2 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
N2 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
O15 C32 C31 110.3(7) . . ?
O15 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O15 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N2 C33 C34 116.0(7) . . ?
N2 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N2 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 109.4(7) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 112.4(8) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 107.9(7) . . ?
C38 C37 H37A 110.1 . . ?
N3 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
N3 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O16 C38 C37 108.9(8) . . ?
O16 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O16 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N3 C39 C40 110.7(8) . . ?
N3 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O17 C40 C39 108.4(7) . . ?
O17 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O17 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
N3 C41 C42 116.4(8) . . ?
N3 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N3 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 110.6(8) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 112.9(9) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 C46 177.3(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C47 C48 177(2) . . ?
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 . . ?
Co3 O1 Nd2 101.5(2) . . ?
Co3 O1 Nd1 99.1(2) . . ?
Nd2 O1 Nd1 118.0(2) . . ?
Co3 O1 H1 116.5 . . ?
Nd2 O1 H1 123.7 . . ?
Nd1 O1 H1 96.0 . . ?
C1 O2 Nd1 133.7(6) . . ?
C1 O3 Co1 122.8(6) . . ?
C5 O4 Co1 125.8(6) . . ?
C5 O5 Co2 126.5(6) . . ?
C9 O6 Co2 129.3(6) . . ?
C9 O7 Nd2 131.9(5) . . ?
C13 O8 Nd2 135.4(6) . . ?
C13 O9 Co3 127.2(6) . . ?
C17 O10 Co3 128.2(6) . . ?
C17 O11 Nd1 130.3(5) . . ?
C22 O12 Co1 115.5(5) . . ?
C22 O12 Nd1 138.2(5) . . ?
Co1 O12 Nd1 106.0(3) . . ?
C24 O13 Co1 108.0(5) . . ?
C24 O13 Co2 125.7(5) . . ?
Co1 O13 Co2 97.3(3) . . ?
C30 O14 Co2 107.6(5) . . ?
C30 O14 Co1 126.1(5) . . ?
Co2 O14 Co1 94.8(3) . . ?
C30 O14 Nd1 120.0(5) . . ?
Co2 O14 Nd1 111.7(2) . . ?
Co1 O14 Nd1 93.8(2) . . ?
C32 O15 Co2 110.9(5) . . ?
C32 O15 Nd2 117.4(5) . . ?
Co2 O15 Nd2 118.3(3) . . ?
C32 O15 Nd1 98.9(5) . . ?
Co2 O15 Nd1 102.6(2) . . ?
Nd2 O15 Nd1 105.40(18) . . ?
C38 O16 Co3 108.9(5) . . ?
C38 O16 Nd1 133.4(5) . . ?
Co3 O16 Nd1 105.5(3) . . ?
C40 O17 Co3 114.2(5) . . ?
C40 O17 Nd2 137.6(5) . . ?
Co3 O17 Nd2 105.9(3) . . ?
N4 O18 Nd1 96.1(5) . . ?
N4 O19 Nd1 97.1(5) . . ?
N5 O21 Nd2 98.3(5) . . ?
N5 O22 Nd2 91.8(5) . . ?
N6 O24 Nd2 95.0(5) . . ?
N6 O25 Nd2 98.3(5) . . ?
C25 N1 C21 111.4(7) . . ?
C25 N1 C23 111.4(7) . . ?
C21 N1 C23 109.8(6) . . ?
C25 N1 Co1 113.6(5) . . ?
C21 N1 Co1 104.1(5) . . ?
C23 N1 Co1 106.1(5) . . ?
C31 N2 C33 111.3(7) . . ?
C31 N2 C29 111.4(7) . . ?
C33 N2 C29 111.1(7) . . ?
C31 N2 Co2 103.2(5) . . ?
C33 N2 Co2 113.3(5) . . ?
C29 N2 Co2 106.3(5) . . ?
C39 N3 C41 112.1(7) . . ?
C39 N3 C37 109.3(7) . . ?
C41 N3 C37 112.7(7) . . ?
C39 N3 Co3 103.2(5) . . ?
C41 N3 Co3 113.0(5) . . ?
C37 N3 Co3 106.1(5) . . ?
O20 N4 O18 122.1(7) . . ?
O20 N4 O19 120.5(7) . . ?
O18 N4 O19 117.3(7) . . ?
O23 N5 O22 122.2(8) . . ?
O23 N5 O21 119.9(8) . . ?
O22 N5 O21 117.9(7) . . ?
O26 N6 O25 121.9(8) . . ?
O26 N6 O24 121.1(8) . . ?
O25 N6 O24 117.0(7) . . ?
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
Nd1 O12 2.327(6) . ?
Nd1 O16 2.375(6) . ?
Nd1 O11 2.385(6) . ?
Nd1 O1 2.514(6) . ?
Nd1 O2 2.537(6) . ?
Nd1 O14 2.603(6) . ?
Nd1 O19 2.614(6) . ?
Nd1 O18 2.636(6) . ?
Nd1 O15 2.828(6) . ?
Nd1 Co1 3.3707(16) . ?
Nd1 Co3 3.4025(17) . ?
Nd2 O17 2.379(6) . ?
Nd2 O7 2.441(6) . ?
Nd2 O8 2.442(6) . ?
Nd2 O1 2.468(5) . ?
Nd2 O15 2.536(6) . ?
Nd2 O21 2.543(6) . ?
Nd2 O25 2.570(6) . ?
Nd2 O24 2.638(6) . ?
Nd2 O22 2.698(6) . ?
Nd2 Co3 3.4225(15) . ?
Co1 O12 1.881(6) . ?
Co1 O13 1.887(6) . ?
Co1 O3 1.916(6) . ?
Co1 O4 1.930(6) . ?
Co1 O14 1.978(6) . ?
Co1 N1 1.980(7) . ?
Co1 Co2 2.860(2) . ?
Co2 O6 1.900(6) . ?
Co2 O14 1.908(6) . ?
Co2 O13 1.924(6) . ?
Co2 O5 1.926(6) . ?
Co2 O15 1.929(6) . ?
Co2 N2 1.994(7) . ?
Co3 O16 1.883(6) . ?
Co3 O17 1.895(6) . ?
Co3 O1 1.928(6) . ?
Co3 O9 1.942(6) . ?
Co3 O10 1.956(6) . ?
Co3 N3 1.991(7) . ?
C1 O2 1.257(11) . ?
C1 O3 1.302(11) . ?
C1 C2 1.506(14) . ?
C2 C4 1.543(15) . ?
C2 C4' 1.555(18) . ?
C2 C3 1.575(15) . ?
C2 C3' 1.577(18) . ?
C2 H2 1.0000 . ?
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 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5 O5 1.265(11) . ?
C5 O4 1.276(10) . ?
C5 C6 1.558(12) . ?
C6 C7 1.523(13) . ?
C6 C8 1.534(12) . ?
C6 H6 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 O7 1.260(10) . ?
C9 O6 1.292(10) . ?
C9 C10 1.526(11) . ?
C10 C12 1.534(12) . ?
C10 C11 1.537(12) . ?
C10 H10 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 O8 1.266(10) . ?
C13 O9 1.282(10) . ?
C13 C14 1.520(13) . ?
C14 C16' 1.446(19) . ?
C14 C16 1.459(15) . ?
C14 C15 1.525(13) . ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 O11 1.271(10) . ?
C17 O10 1.278(10) . ?
C17 C18 1.508(12) . ?
C18 C20 1.539(12) . ?
C18 C19 1.566(12) . ?
C18 H18 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 N1 1.518(10) . ?
C21 C22 1.528(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O12 1.430(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N1 1.527(10) . ?
C23 C24 1.544(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O13 1.464(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.507(11) . ?
C25 C26 1.523(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28' 1.491(19) . ?
C27 C28 1.521(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 N2 1.516(10) . ?
C29 C30 1.568(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O14 1.444(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.497(11) . ?
C31 C32 1.529(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O15 1.444(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N2 1.515(10) . ?
C33 C34 1.538(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.566(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(13) . ?
C37 N3 1.528(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O16 1.424(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.491(11) . ?
C39 C40 1.540(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O17 1.429(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N3 1.501(11) . ?
C41 C42 1.545(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.549(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.507(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N7 1.158(17) . ?
C45 C46 1.475(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N8 1.18(3) . ?
C47 C48 1.52(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 H1 0.9154 . ?
O18 N4 1.283(9) . ?
O19 N4 1.287(9) . ?
O20 N4 1.244(9) . ?
O21 N5 1.300(9) . ?
O22 N5 1.268(9) . ?
O23 N5 1.251(9) . ?
O24 N6 1.284(9) . ?
O25 N6 1.282(9) . ?
O26 N6 1.225(9) . ?
