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#$Date: 2025-06-03 04:36:57 +0300 (Tue, 03 Jun 2025) $
#$Revision: 299919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250499.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_7250499
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 O26 Pr2'
_chemical_formula_weight         1636.38
_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                111.10(3)
_cell_angle_beta                 110.58(3)
_cell_angle_gamma                96.02(3)
_cell_formula_units_Z            2
_cell_length_a                   14.774(3)
_cell_length_b                   15.375(3)
_cell_length_c                   16.834(3)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.86
_cell_measurement_theta_min      2.30
_cell_volume                     3220.4(17)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1835
_diffrn_reflns_av_unetI/netI     0.2547
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            25283
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.585
_diffrn_reflns_theta_max         24.585
_diffrn_reflns_theta_min         1.428
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.4361
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10742
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5985
_reflns_number_total             10742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           SD-248_sb
_cod_original_cell_volume        3220.4(14)
_cod_original_formula_sum        'C47 H91.50 Co3 N7.50 O26 Pr2'
_cod_database_code               7250499
_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. 
;
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
Pr1 Pr 0.72063(5) 0.29617(5) 0.27610(5) 0.0200(2) Uani 1 1 d . . . . .
Pr2 Pr 0.45451(5) 0.39165(5) 0.21087(5) 0.0199(2) Uani 1 1 d . . . . .
Co1 Co 0.77636(12) 0.42749(11) 0.16972(12) 0.0185(4) Uani 1 1 d . . . . .
Co2 Co 0.72105(13) 0.54912(11) 0.30660(12) 0.0194(4) Uani 1 1 d . . . . .
Co3 Co 0.49409(13) 0.19669(11) 0.25691(12) 0.0196(4) Uani 1 1 d . . . . .
C1 C 0.9145(9) 0.3169(9) 0.2032(9) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.9899(13) 0.2695(14) 0.1812(14) 0.062(4) Uani 1 1 d D U . . .
H2 H 0.983550 0.202420 0.177099 0.075 Uiso 0.37(2) 1 calc R U P A 1
H2A H 0.999966 0.224746 0.212540 0.075 Uiso 0.63(2) 1 calc R U P A 2
C3 C 1.016(4) 0.287(4) 0.103(3) 0.062(4) Uani 0.37(2) 1 d D U P A 1
H3A H 1.066434 0.253716 0.092206 0.093 Uiso 0.37(2) 1 calc R U P A 1
H3B H 0.955201 0.262394 0.044241 0.093 Uiso 0.37(2) 1 calc R U P A 1
H3C H 1.042560 0.356773 0.124069 0.093 Uiso 0.37(2) 1 calc R U P A 1
C4 C 1.085(2) 0.343(3) 0.255(3) 0.063(4) Uani 0.37(2) 1 d D U P A 1
H4A H 1.141951 0.319553 0.248528 0.094 Uiso 0.37(2) 1 calc R U P A 1
H4B H 1.086606 0.403692 0.249018 0.094 Uiso 0.37(2) 1 calc R U P A 1
H4C H 1.087481 0.352988 0.317197 0.094 Uiso 0.37(2) 1 calc R U P A 1
C3' C 0.936(2) 0.203(2) 0.0704(17) 0.063(4) Uani 0.63(2) 1 d D U P A 2
H3'1 H 0.870013 0.163171 0.054547 0.094 Uiso 0.63(2) 1 calc R U P A 2
H3'2 H 0.926862 0.243785 0.036642 0.094 Uiso 0.63(2) 1 calc R U P A 2
H3'3 H 0.977055 0.160518 0.052171 0.094 Uiso 0.63(2) 1 calc R U P A 2
C4' C 1.0889(17) 0.332(2) 0.213(2) 0.063(4) Uani 0.63(2) 1 d D U P A 2
H4'1 H 1.089484 0.353620 0.165157 0.094 Uiso 0.63(2) 1 calc R U P A 2
H4'2 H 1.139351 0.295790 0.223661 0.094 Uiso 0.63(2) 1 calc R U P A 2
H4'3 H 1.104219 0.388111 0.271683 0.094 Uiso 0.63(2) 1 calc R U P A 2
C5 C 0.8574(9) 0.6319(8) 0.2518(8) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.9282(11) 0.7201(8) 0.2648(9) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.995162 0.727617 0.313276 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8968(12) 0.8127(9) 0.3044(11) 0.043(4) Uani 1 1 d . . . . .
H7A H 0.829429 0.806987 0.260683 0.065 Uiso 1 1 calc R U . . .
H7B H 0.944340 0.868221 0.312840 0.065 Uiso 1 1 calc R U . . .
H7C H 0.896558 0.821847 0.365052 0.065 Uiso 1 1 calc R U . . .
C8 C 0.9425(11) 0.7080(10) 0.1777(10) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.955260 0.644971 0.151124 0.059 Uiso 1 1 calc R U . . .
H8B H 0.999631 0.759432 0.193497 0.059 Uiso 1 1 calc R U . . .
H8C H 0.881799 0.711639 0.131661 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5498(10) 0.6267(9) 0.2652(9) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5162(10) 0.7198(8) 0.2819(9) 0.020(3) Uani 1 1 d . . . . .
H10 H 0.442952 0.702839 0.241203 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5332(11) 0.7713(10) 0.3859(10) 0.036(4) Uani 1 1 d . . . . .
H11A H 0.496940 0.727353 0.401356 0.054 Uiso 1 1 calc R U . . .
H11B H 0.508520 0.829266 0.395500 0.054 Uiso 1 1 calc R U . . .
H11C H 0.605037 0.789777 0.426532 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5737(10) 0.7827(9) 0.2528(10) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.645796 0.798224 0.290900 0.045 Uiso 1 1 calc R U . . .
H12B H 0.552592 0.842625 0.262374 0.045 Uiso 1 1 calc R U . . .
H12C H 0.559220 0.747352 0.186370 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2978(10) 0.1622(9) 0.1134(10) 0.028(4) Uani 1 1 d . . . . .
C14 C 0.1971(11) 0.0966(10) 0.0481(10) 0.037(3) Uani 1 1 d D U . . .
H14 H 0.209267 0.033381 0.015575 0.044 Uiso 0.667(18) 1 calc R U P B 1
H14A H 0.160254 0.114404 0.088851 0.044 Uiso 0.333(18) 1 calc R U P B 2
C15 C 0.1439(16) 0.0780(15) 0.0994(14) 0.037(3) Uani 0.667(18) 1 d D U P B 1
H15A H 0.077216 0.034394 0.055359 0.056 Uiso 0.667(18) 1 calc R U P B 1
H15B H 0.181077 0.047797 0.138084 0.056 Uiso 0.667(18) 1 calc R U P B 1
H15C H 0.137192 0.138974 0.139793 0.056 Uiso 0.667(18) 1 calc R U P B 1
C15' C 0.180(3) -0.0058(19) 0.022(3) 0.037(3) Uani 0.333(18) 1 d D U P B 2
H15D H 0.109681 -0.038640 -0.021180 0.056 Uiso 0.333(18) 1 calc R U P B 2
H15E H 0.223358 -0.031179 -0.007912 0.056 Uiso 0.333(18) 1 calc R U P B 2
H15F H 0.195482 -0.017267 0.078773 0.056 Uiso 0.333(18) 1 calc R U P B 2
C16 C 0.1389(11) 0.1224(10) -0.0286(10) 0.040(4) Uani 1 1 d . . . . .
H16A H 0.074490 0.073436 -0.069412 0.060 Uiso 1 1 calc R U . . .
H16B H 0.176923 0.124873 -0.065487 0.060 Uiso 1 1 calc R U . . .
H16C H 0.126884 0.185662 -0.001476 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5949(10) 0.0650(9) 0.1733(9) 0.026(3) Uani 1 1 d . . . . .
C18 C 0.6039(10) -0.0394(8) 0.1369(8) 0.020(3) Uani 1 1 d . . . . .
H18 H 0.546684 -0.082450 0.134916 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7039(11) -0.0444(10) 0.2065(10) 0.037(4) Uani 1 1 d . . . . .
H19A H 0.706551 -0.111948 0.188120 0.056 Uiso 1 1 calc R U . . .
H19B H 0.707320 -0.017380 0.270154 0.056 Uiso 1 1 calc R U . . .
H19C H 0.760801 -0.007105 0.204979 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5986(11) -0.0719(9) 0.0400(9) 0.032(4) Uani 1 1 d . . . . .
H20A H 0.533376 -0.071173 -0.002249 0.048 Uiso 1 1 calc R U . . .
H20B H 0.606658 -0.137663 0.018358 0.048 Uiso 1 1 calc R U . . .
H20C H 0.652154 -0.028155 0.040444 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6942(10) 0.2852(8) -0.0121(8) 0.0208(17) Uani 1 1 d . . . . .
H21A H 0.647534 0.259674 -0.079184 0.025 Uiso 1 1 calc R U . . .
H21B H 0.756154 0.264200 -0.007825 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6463(10) 0.2487(8) 0.0396(8) 0.023(3) Uani 1 1 d . . . . .
H22A H 0.576502 0.254365 0.021198 0.028 Uiso 1 1 calc R U . . .
H22B H 0.644475 0.179690 0.022971 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6266(9) 0.4304(9) 0.0155(8) 0.0208(17) Uani 1 1 d . . . . .
H23A H 0.567154 0.375798 -0.010031 0.025 Uiso 1 1 calc R U . . .
H23B H 0.618717 0.455431 -0.032460 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6306(10) 0.5087(9) 0.1023(8) 0.0208(17) Uani 1 1 d . . . . .
H24A H 0.678007 0.569962 0.119925 0.025 Uiso 1 1 calc R U . . .
H24B H 0.563497 0.519757 0.092587 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7913(9) 0.4399(9) 0.0056(9) 0.026(3) Uani 1 1 d . . . . .
H25A H 0.798694 0.510516 0.031019 0.031 Uiso 1 1 calc R U . . .
H25B H 0.857693 0.429849 0.035369 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7612(10) 0.4012(8) -0.0990(9) 0.026(3) Uani 1 1 d . . . . .
H26A H 0.701039 0.420883 -0.128260 0.031 Uiso 1 1 calc R U . . .
H26B H 0.743841 0.329637 -0.126922 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8476(12) 0.4398(12) -0.1199(11) 0.051(4) Uani 1 1 d D U . . .
H27A H 0.902209 0.409184 -0.101133 0.061 Uiso 0.50(2) 1 calc R U P C 1
H27B H 0.822435 0.418832 -0.188441 0.061 Uiso 0.50(2) 1 calc R U P C 1
H27C H 0.856871 0.510236 -0.100367 0.061 Uiso 0.50(2) 1 calc R U P C 2
H27D H 0.910272 0.430451 -0.080692 0.061 Uiso 0.50(2) 1 calc R U P C 2
C28 C 0.890(2) 0.545(2) -0.073(2) 0.055(5) Uani 0.50(2) 1 d D U P C 1
H28A H 0.943654 0.561927 -0.090804 0.083 Uiso 0.50(2) 1 calc R U P C 1
H28B H 0.837383 0.576492 -0.092621 0.083 Uiso 0.50(2) 1 calc R U P C 1
H28C H 0.917377 0.566818 -0.005073 0.083 Uiso 0.50(2) 1 calc R U P C 1
C28' C 0.833(2) 0.393(2) -0.2205(19) 0.051(5) Uani 0.50(2) 1 d D U P C 2
H28D H 0.890556 0.422386 -0.226737 0.077 Uiso 0.50(2) 1 calc R U P C 2
H28E H 0.825360 0.323932 -0.240342 0.077 Uiso 0.50(2) 1 calc R U P C 2
H28F H 0.771830 0.403910 -0.260064 0.077 Uiso 0.50(2) 1 calc R U P C 2
C29 C 0.8810(9) 0.5650(8) 0.4658(9) 0.020(3) Uani 1 1 d . . . . .
H29A H 0.863641 0.514844 0.485807 0.023 Uiso 1 1 calc R U . . .
H29B H 0.941729 0.614563 0.518201 0.023 Uiso 1 1 calc R U . . .
C30 C 0.9033(9) 0.5197(8) 0.3818(8) 0.018(3) Uani 1 1 d . . . . .
H30A H 0.938581 0.570127 0.371419 0.022 Uiso 1 1 calc R U . . .
H30B H 0.945945 0.475515 0.390925 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7213(9) 0.5829(8) 0.4774(8) 0.019(3) Uani 1 1 d . . . . .
H31A H 0.672281 0.622053 0.471653 0.023 Uiso 1 1 calc R U . . .
H31B H 0.755534 0.595945 0.544318 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6676(10) 0.4778(9) 0.4202(8) 0.024(3) Uani 1 1 d . . . . .
H32A H 0.711474 0.437821 0.439271 0.029 Uiso 1 1 calc R U . . .
H32B H 0.606457 0.463027 0.429916 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8333(9) 0.7189(8) 0.4846(8) 0.022(3) Uani 1 1 d . . . . .
H33A H 0.883339 0.733701 0.461462 0.026 Uiso 1 1 calc R U . . .
H33B H 0.776320 0.744267 0.459287 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8799(10) 0.7722(8) 0.5893(9) 0.025(3) Uani 1 1 d . . . . .
H34A H 0.936317 0.746954 0.616362 0.030 Uiso 1 1 calc R U . . .
H34B H 0.829758 0.762296 0.613789 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9182(11) 0.8801(8) 0.6178(9) 0.037(4) Uani 1 1 d . U . . .
H35A H 0.861112 0.905470 0.592587 0.044 Uiso 1 1 calc R U . . .
H35B H 0.965652 0.889242 0.590258 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9717(13) 0.9379(10) 0.7262(10) 0.049(5) Uani 1 1 d . . . . .
H36A H 0.923655 0.932427 0.753287 0.073 Uiso 1 1 calc R U . . .
H36B H 0.998142 1.006056 0.742247 0.073 Uiso 1 1 calc R U . . .
H36C H 1.026971 0.911597 0.751512 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3853(10) 0.2087(9) 0.3596(10) 0.032(4) Uani 1 1 d . . . . .
H37A H 0.377796 0.210081 0.416173 0.039 Uiso 1 1 calc R U . . .
H37B H 0.319721 0.173902 0.305097 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4144(10) 0.3094(9) 0.3709(10) 0.031(4) Uani 1 1 d . . . . .
H38A H 0.354643 0.334917 0.357595 0.037 Uiso 1 1 calc R U . . .
H38B H 0.463444 0.351375 0.436130 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5573(11) 0.1952(10) 0.4345(10) 0.038(4) Uani 1 1 d . . . . .
H39A H 0.559121 0.259571 0.478404 0.046 Uiso 1 1 calc R U . . .
H39B H 0.560392 0.151158 0.465607 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6456(10) 0.2030(9) 0.4094(9) 0.025(3) Uani 1 1 d . . . . .
H40A H 0.708259 0.240656 0.466710 0.030 Uiso 1 1 calc R U . . .
H40B H 0.652876 0.137921 0.377188 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4210(11) 0.0501(9) 0.3064(10) 0.030(3) Uani 1 1 d . . . . .
H41A H 0.475571 0.019798 0.300213 0.036 Uiso 1 1 calc R U . . .
H41B H 0.367671 0.027880 0.242386 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3788(11) 0.0125(10) 0.3607(10) 0.035(4) Uani 1 1 d . . . . .
H42A H 0.329280 0.047330 0.373693 0.042 Uiso 1 1 calc R U . . .
H42B H 0.433520 0.025504 0.421530 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3290(12) -0.0943(10) 0.3078(11) 0.045(4) Uani 1 1 d . . . . .
H43A H 0.320699 -0.119663 0.351889 0.055 Uiso 1 1 calc R U . . .
H43B H 0.373058 -0.127327 0.281914 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2235(12) -0.1189(12) 0.2253(13) 0.063(5) Uani 1 1 d . . . . .
H44A H 0.182240 -0.080440 0.249122 0.095 Uiso 1 1 calc R U . . .
H44B H 0.190305 -0.187849 0.199095 0.095 Uiso 1 1 calc R U . . .
H44C H 0.232356 -0.103838 0.176208 0.095 Uiso 1 1 calc R U . . .
C45 C 0.7495(16) 0.0236(11) 0.4713(12) 0.049(5) Uani 1 1 d . . . . .
C46 C 0.8495(14) 0.0436(14) 0.4820(15) 0.088(8) Uani 1 1 d . . . . .
H46A H 0.861321 0.094581 0.462100 0.132 Uiso 1 1 calc R U . . .
H46B H 0.861540 -0.015068 0.443412 0.132 Uiso 1 1 calc R U . . .
H46C H 0.895028 0.065032 0.548029 0.132 Uiso 1 1 calc R U . . .
N1 N 0.7184(7) 0.3944(7) 0.0336(7) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.7961(8) 0.6111(7) 0.4450(7) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.4610(8) 0.1564(7) 0.3455(7) 0.021(3) Uani 1 1 d . . . . .
N4 N 0.8732(9) 0.2700(8) 0.4372(8) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.3572(9) 0.3364(7) 0.0033(8) 0.026(3) Uani 1 1 d . . . . .
N6 N 0.3772(9) 0.5108(7) 0.3453(8) 0.027(3) Uani 1 1 d . . . . .
N7 N 0.6648(14) 0.0076(10) 0.4605(11) 0.069(5) Uani 1 1 d . . . . .
N8 N 0.8068(17) 0.2501(17) 0.6406(16) 0.041(7) Uani 0.5 1 d . . P . .
C47 C 0.8825(19) 0.4280(17) 0.6706(17) 0.027(7) Uani 0.5 1 d . U P . .
H47A H 0.829050 0.453005 0.639729 0.040 Uiso 0.5 1 calc R U P . .
H47B H 0.933591 0.429204 0.646117 0.040 Uiso 0.5 1 calc R U P . .
H47C H 0.913136 0.468461 0.738377 0.040 Uiso 0.5 1 calc R U P . .
C48 C 0.840(2) 0.327(2) 0.652(2) 0.032(7) Uani 0.5 1 d . U P . .
O1 O 0.5336(6) 0.2576(5) 0.1878(6) 0.0185(19) Uani 1 1 d . . . . .
H1A H 0.537562 0.202122 0.136446 0.022 Uiso 1 1 d R U . . .
O2 O 0.8853(6) 0.3015(6) 0.2594(6) 0.023(2) Uani 1 1 d . . . . .
O3 O 0.8883(6) 0.3754(5) 0.1678(6) 0.024(2) Uani 1 1 d . . . . .
O4 O 0.8593(6) 0.5496(5) 0.1983(6) 0.022(2) Uani 1 1 d . . . . .
O5 O 0.8047(6) 0.6457(6) 0.2973(6) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.6414(6) 0.6375(6) 0.3147(6) 0.025(2) Uani 1 1 d . . . . .
O7 O 0.4877(6) 0.5466(6) 0.2047(6) 0.025(2) Uani 1 1 d . . . . .
O8 O 0.3155(6) 0.2471(6) 0.1174(6) 0.025(2) Uani 1 1 d . . . . .
O9 O 0.3614(6) 0.1304(6) 0.1629(6) 0.023(2) Uani 1 1 d . . . . .
O10 O 0.5244(6) 0.0779(5) 0.2006(6) 0.019(2) Uani 1 1 d . . . . .
O11 O 0.6566(6) 0.1275(6) 0.1743(6) 0.024(2) Uani 1 1 d . . . . .
O12 O 0.7017(6) 0.3032(5) 0.1369(6) 0.020(2) Uani 1 1 d . . . . .
O13 O 0.6646(6) 0.4738(5) 0.1740(6) 0.0170(19) Uani 1 1 d . . . . .
O14 O 0.8066(6) 0.4664(5) 0.3022(6) 0.020(2) Uani 1 1 d . . . . .
O15 O 0.6404(6) 0.4563(5) 0.3209(5) 0.0181(19) Uani 1 1 d . . . . .
O16 O 0.4572(6) 0.3098(5) 0.3081(6) 0.020(2) Uani 1 1 d . . . . .
O17 O 0.6268(6) 0.2502(6) 0.3495(6) 0.023(2) Uani 1 1 d . . . . .
O18 O 0.8231(7) 0.1999(6) 0.3601(6) 0.027(2) Uani 1 1 d . . . . .
O19 O 0.8588(6) 0.3543(6) 0.4452(6) 0.025(2) Uani 1 1 d . . . . .
O20 O 0.9354(7) 0.2624(6) 0.5038(6) 0.028(2) Uani 1 1 d . . . . .
O21 O 0.4420(7) 0.3265(6) 0.0450(6) 0.028(2) Uani 1 1 d . . . . .
O22 O 0.3202(6) 0.3906(6) 0.0530(6) 0.023(2) Uani 1 1 d . . . . .
O23 O 0.3093(7) 0.2933(6) -0.0846(7) 0.035(2) Uani 1 1 d . . . . .
O24 O 0.4708(6) 0.5278(6) 0.3680(6) 0.023(2) Uani 1 1 d . . . . .
O25 O 0.3200(6) 0.4468(6) 0.2648(6) 0.027(2) Uani 1 1 d . . . . .
O26 O 0.3437(7) 0.5538(6) 0.4009(7) 0.036(2) Uani 1 1 d . . . . .
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'
Pr Pr -0.2180 2.8214 '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 Pr1 O17 141.4(3) . . ?
O12 Pr1 O11 80.9(3) . . ?
O17 Pr1 O11 81.1(3) . . ?
O12 Pr1 O1 76.6(3) . . ?
O17 Pr1 O1 65.3(3) . . ?
O11 Pr1 O1 70.8(3) . . ?
O12 Pr1 O2 69.9(3) . . ?
O17 Pr1 O2 144.5(3) . . ?
O11 Pr1 O2 91.9(3) . . ?
O1 Pr1 O2 144.3(3) . . ?
O12 Pr1 O14 68.0(3) . . ?
O17 Pr1 O14 130.5(3) . . ?
O11 Pr1 O14 147.0(3) . . ?
O1 Pr1 O14 110.5(3) . . ?
O2 Pr1 O14 67.7(3) . . ?
O12 Pr1 O19 139.2(3) . . ?
O17 Pr1 O19 79.1(3) . . ?
O11 Pr1 O19 119.9(3) . . ?
O1 Pr1 O19 141.2(3) . . ?
O2 Pr1 O19 74.5(3) . . ?
O14 Pr1 O19 80.7(3) . . ?
O12 Pr1 O18 129.6(3) . . ?
O17 Pr1 O18 74.7(3) . . ?
O11 Pr1 O18 71.1(3) . . ?
O1 Pr1 O18 127.8(2) . . ?
O2 Pr1 O18 70.1(3) . . ?
O14 Pr1 O18 120.9(3) . . ?
O19 Pr1 O18 49.0(3) . . ?
O12 Pr1 O15 89.4(3) . . ?
O17 Pr1 O15 80.6(2) . . ?
O11 Pr1 O15 136.4(3) . . ?
O1 Pr1 O15 65.6(2) . . ?
O2 Pr1 O15 124.4(2) . . ?
O14 Pr1 O15 56.7(2) . . ?
O19 Pr1 O15 94.8(2) . . ?
O18 Pr1 O15 139.0(2) . . ?
O12 Pr1 Co1 32.63(19) . . ?
O17 Pr1 Co1 152.2(2) . . ?
O11 Pr1 Co1 112.4(2) . . ?
O1 Pr1 Co1 95.32(18) . . ?
O2 Pr1 Co1 61.9(2) . . ?
O14 Pr1 Co1 35.51(19) . . ?
O19 Pr1 Co1 111.19(19) . . ?
O18 Pr1 Co1 131.87(18) . . ?
O15 Pr1 Co1 73.04(16) . . ?
O12 Pr1 Co3 109.0(2) . . ?
O17 Pr1 Co3 32.4(2) . . ?
O11 Pr1 Co3 66.3(2) . . ?
O1 Pr1 Co3 34.33(18) . . ?
O2 Pr1 Co3 157.67(18) . . ?
O14 Pr1 Co3 133.66(18) . . ?
O19 Pr1 Co3 111.48(19) . . ?
O18 Pr1 Co3 97.06(18) . . ?
O15 Pr1 Co3 77.37(16) . . ?
Co1 Pr1 Co3 129.29(5) . . ?
O16 Pr2 O8 73.2(3) . . ?
O16 Pr2 O7 146.2(3) . . ?
O8 Pr2 O7 133.4(3) . . ?
O16 Pr2 O1 64.3(3) . . ?
O8 Pr2 O1 75.3(3) . . ?
O7 Pr2 O1 133.7(3) . . ?
O16 Pr2 O21 129.7(3) . . ?
O8 Pr2 O21 72.7(3) . . ?
O7 Pr2 O21 83.1(3) . . ?
O1 Pr2 O21 71.9(3) . . ?
O16 Pr2 O15 81.5(3) . . ?
O8 Pr2 O15 144.2(3) . . ?
O7 Pr2 O15 80.6(3) . . ?
O1 Pr2 O15 70.9(2) . . ?
O21 Pr2 O15 107.0(3) . . ?
O16 Pr2 O25 79.5(3) . . ?
O8 Pr2 O25 78.4(3) . . ?
O7 Pr2 O25 86.0(3) . . ?
O1 Pr2 O25 140.0(3) . . ?
O21 Pr2 O25 127.2(3) . . ?
O15 Pr2 O25 121.9(3) . . ?
O16 Pr2 O24 76.0(3) . . ?
O8 Pr2 O24 122.9(3) . . ?
O7 Pr2 O24 71.5(3) . . ?
O1 Pr2 O24 129.2(3) . . ?
O21 Pr2 O24 154.3(3) . . ?
O15 Pr2 O24 73.0(3) . . ?
O25 Pr2 O24 49.2(3) . . ?
O16 Pr2 O22 136.7(3) . . ?
O8 Pr2 O22 65.8(3) . . ?
O7 Pr2 O22 68.3(3) . . ?
O1 Pr2 O22 115.4(3) . . ?
O21 Pr2 O22 48.7(3) . . ?
O15 Pr2 O22 141.4(3) . . ?
O25 Pr2 O22 79.3(3) . . ?
O24 Pr2 O22 115.2(3) . . ?
O16 Pr2 N6 75.8(3) . . ?
O8 Pr2 N6 100.3(3) . . ?
O7 Pr2 N6 78.5(3) . . ?
O1 Pr2 N6 139.5(3) . . ?
O21 Pr2 N6 146.3(3) . . ?
O15 Pr2 N6 97.5(3) . . ?
O25 Pr2 N6 24.4(3) . . ?
O24 Pr2 N6 24.8(3) . . ?
O22 Pr2 N6 97.9(3) . . ?
O16 Pr2 N5 135.1(3) . . ?
O8 Pr2 N5 63.8(3) . . ?
O7 Pr2 N5 77.8(3) . . ?
O1 Pr2 N5 91.9(3) . . ?
O21 Pr2 N5 24.3(3) . . ?
O15 Pr2 N5 128.2(3) . . ?
O25 Pr2 N5 102.9(3) . . ?
O24 Pr2 N5 138.8(3) . . ?
O22 Pr2 N5 24.9(3) . . ?
N6 Pr2 N5 122.8(3) . . ?
O16 Pr2 Co3 31.92(18) . . ?
O8 Pr2 Co3 64.7(2) . . ?
O7 Pr2 Co3 160.6(2) . . ?
O1 Pr2 Co3 33.61(18) . . ?
O21 Pr2 Co3 99.1(2) . . ?
O15 Pr2 Co3 80.34(18) . . ?
O25 Pr2 Co3 107.16(19) . . ?
O24 Pr2 Co3 106.05(19) . . ?
O22 Pr2 Co3 127.29(17) . . ?
N6 Pr2 Co3 107.6(2) . . ?
N5 Pr2 Co3 111.8(2) . . ?
O13 Co1 O12 88.8(3) . . ?
O13 Co1 O3 176.9(3) . . ?
O12 Co1 O3 88.6(3) . . ?
O13 Co1 O4 95.4(3) . . ?
O12 Co1 O4 175.3(3) . . ?
O3 Co1 O4 87.2(3) . . ?
O13 Co1 O14 80.4(3) . . ?
O12 Co1 O14 91.6(3) . . ?
O3 Co1 O14 98.0(4) . . ?
O4 Co1 O14 91.0(3) . . ?
O13 Co1 N1 87.6(4) . . ?
O12 Co1 N1 86.6(4) . . ?
O3 Co1 N1 94.0(4) . . ?
O4 Co1 N1 91.6(4) . . ?
O14 Co1 N1 167.9(4) . . ?
O13 Co1 Co2 42.1(3) . . ?
O12 Co1 Co2 103.0(2) . . ?
O3 Co1 Co2 137.1(3) . . ?
O4 Co1 Co2 81.5(2) . . ?
O14 Co1 Co2 41.6(2) . . ?
N1 Co1 Co2 127.4(3) . . ?
O13 Co1 Pr1 86.2(2) . . ?
O12 Co1 Pr1 41.3(3) . . ?
O3 Co1 Pr1 90.7(3) . . ?
O4 Co1 Pr1 140.8(3) . . ?
O14 Co1 Pr1 50.5(2) . . ?
N1 Co1 Pr1 127.6(3) . . ?
Co2 Co1 Pr1 73.72(5) . . ?
O14 Co2 O6 177.0(3) . . ?
O14 Co2 O15 85.9(3) . . ?
O6 Co2 O15 96.5(4) . . ?
O14 Co2 O13 81.3(3) . . ?
O6 Co2 O13 100.4(4) . . ?
O15 Co2 O13 91.1(3) . . ?
O14 Co2 O5 94.4(3) . . ?
O6 Co2 O5 83.2(4) . . ?
O15 Co2 O5 177.8(3) . . ?
O13 Co2 O5 91.1(3) . . ?
O14 Co2 N2 88.1(4) . . ?
O6 Co2 N2 90.2(4) . . ?
O15 Co2 N2 87.5(4) . . ?
O13 Co2 N2 169.4(4) . . ?
O5 Co2 N2 90.3(4) . . ?
O14 Co2 Co1 43.4(3) . . ?
O6 Co2 Co1 137.4(3) . . ?
O15 Co2 Co1 101.0(2) . . ?
O13 Co2 Co1 41.2(2) . . ?
O5 Co2 Co1 80.7(2) . . ?
N2 Co2 Co1 128.9(3) . . ?
O16 Co3 O17 92.1(4) . . ?
O16 Co3 O9 92.7(4) . . ?
O17 Co3 O9 174.3(4) . . ?
O16 Co3 O10 177.0(4) . . ?
O17 Co3 O10 90.9(4) . . ?
O9 Co3 O10 84.3(4) . . ?
O16 Co3 O1 85.3(3) . . ?
O17 Co3 O1 87.5(3) . . ?
O9 Co3 O1 95.8(4) . . ?
O10 Co3 O1 95.4(3) . . ?
O16 Co3 N3 86.6(4) . . ?
O17 Co3 N3 87.3(4) . . ?
O9 Co3 N3 90.0(4) . . ?
O10 Co3 N3 92.9(4) . . ?
O1 Co3 N3 170.3(4) . . ?
O16 Co3 Pr1 99.4(3) . . ?
O17 Co3 Pr1 42.3(3) . . ?
O9 Co3 Pr1 139.3(3) . . ?
O10 Co3 Pr1 83.2(2) . . ?
O1 Co3 Pr1 47.4(2) . . ?
N3 Co3 Pr1 129.2(3) . . ?
O16 Co3 Pr2 42.4(2) . . ?
O17 Co3 Pr2 99.4(3) . . ?
O9 Co3 Pr2 86.1(3) . . ?
O10 Co3 Pr2 137.5(2) . . ?
O1 Co3 Pr2 44.7(2) . . ?
N3 Co3 Pr2 128.4(3) . . ?
Pr1 Co3 Pr2 77.63(5) . . ?
O2 C1 O3 124.4(11) . . ?
O2 C1 C2 118.2(12) . . ?
O3 C1 C2 117.2(12) . . ?
C4' C2 C1 117.1(18) . . ?
C1 C2 C4 101(2) . . ?
C1 C2 C3 114(2) . . ?
C4 C2 C3 90(3) . . ?
C4' C2 C3' 114.3(19) . . ?
C1 C2 C3' 104.8(15) . . ?
C1 C2 H2 115.9 . . ?
C4 C2 H2 115.9 . . ?
C3 C2 H2 115.9 . . ?
C4' C2 H2A 106.7 . . ?
C1 C2 H2A 106.7 . . ?
C3' C2 H2A 106.7 . . ?
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 125.2(12) . . ?
O5 C5 C6 117.6(10) . . ?
O4 C5 C6 117.1(11) . . ?
C8 C6 C5 113.0(11) . . ?
C8 C6 C7 112.3(11) . . ?
C5 C6 C7 111.5(11) . . ?
C8 C6 H6 106.5 . . ?
C5 C6 H6 106.5 . . ?
C7 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 125.0(12) . . ?
O7 C9 C10 119.7(13) . . ?
O6 C9 C10 115.3(11) . . ?
C9 C10 C12 108.2(10) . . ?
C9 C10 C11 109.8(11) . . ?
C12 C10 C11 112.8(10) . . ?
C9 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
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 124.5(12) . . ?
O8 C13 C14 117.5(13) . . ?
O9 C13 C14 118.0(13) . . ?
C15 C14 C13 110.1(13) . . ?
C15' C14 C13 120(2) . . ?
C15 C14 C16 114.9(15) . . ?
C15' C14 C16 115(2) . . ?
C13 C14 C16 115.7(13) . . ?
C15 C14 H14 105.0 . . ?
C13 C14 H14 105.0 . . ?
C16 C14 H14 105.0 . . ?
C15' C14 H14A 100.5 . . ?
C13 C14 H14A 100.5 . . ?
C16 C14 H14A 100.5 . . ?
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 . . ?
O11 C17 O10 127.2(12) . . ?
O11 C17 C18 117.2(11) . . ?
O10 C17 C18 115.6(12) . . ?
C20 C18 C17 110.1(10) . . ?
C20 C18 C19 111.8(11) . . ?
C17 C18 C19 108.9(10) . . ?
C20 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
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 . . ?
C22 C21 N1 107.0(9) . . ?
C22 C21 H21A 110.3 . . ?
N1 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
N1 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
O12 C22 C21 109.6(9) . . ?
O12 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
O12 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N1 C23 C24 112.4(10) . . ?
N1 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N1 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
O13 C24 C23 105.1(9) . . ?
O13 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
O13 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 N1 114.9(10) . . ?
C26 C25 H25A 108.5 . . ?
N1 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
N1 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 110.9(11) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 115.8(17) . . ?
C28' C27 C26 115.4(17) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28' C27 H27C 108.4 . . ?
C26 C27 H27C 108.4 . . ?
C28' C27 H27D 108.4 . . ?
C26 C27 H27D 108.4 . . ?
H27C C27 H27D 107.5 . . ?
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 111.8(10) . . ?
N2 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O14 C30 C29 106.2(9) . . ?
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 110.4(9) . . ?
N2 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N2 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O15 C32 C31 107.9(10) . . ?
O15 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O15 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 N2 116.3(10) . . ?
C34 C33 H33A 108.2 . . ?
N2 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N2 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 109.6(11) . . ?
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 . . ?
C34 C35 C36 111.4(12) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
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 . . ?
N3 C37 C38 111.5(10) . . ?
N3 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O16 C38 C37 109.0(10) . . ?
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 . . ?
C40 C39 N3 108.9(10) . . ?
C40 C39 H39A 109.9 . . ?
N3 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
N3 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O17 C40 C39 107.1(11) . . ?
O17 C40 H40A 110.3 . . ?
C39 C40 H40A 110.3 . . ?
O17 C40 H40B 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
N3 C41 C42 117.0(10) . . ?
N3 C41 H41A 108.0 . . ?
C42 C41 H41A 108.0 . . ?
N3 C41 H41B 108.0 . . ?
C42 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 111.7(11) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 112.8(13) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 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 178(2) . . ?
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 . . ?
C23 N1 C21 112.5(9) . . ?
C23 N1 C25 111.5(10) . . ?
C21 N1 C25 111.4(9) . . ?
C23 N1 Co1 105.2(7) . . ?
C21 N1 Co1 103.7(7) . . ?
C25 N1 Co1 112.2(7) . . ?
C31 N2 C33 111.5(9) . . ?
C31 N2 C29 111.8(9) . . ?
C33 N2 C29 111.6(9) . . ?
C31 N2 Co2 103.0(7) . . ?
C33 N2 Co2 113.0(7) . . ?
C29 N2 Co2 105.6(7) . . ?
C37 N3 C41 112.2(9) . . ?
C37 N3 C39 111.3(10) . . ?
C41 N3 C39 112.4(11) . . ?
C37 N3 Co3 102.1(8) . . ?
C41 N3 Co3 112.4(7) . . ?
C39 N3 Co3 105.7(7) . . ?
O20 N4 O18 122.6(11) . . ?
O20 N4 O19 120.1(10) . . ?
O18 N4 O19 117.3(12) . . ?
O21 N5 O23 121.8(11) . . ?
O21 N5 O22 117.6(11) . . ?
O23 N5 O22 120.5(11) . . ?
O21 N5 Pr2 56.0(6) . . ?
O23 N5 Pr2 166.0(7) . . ?
O22 N5 Pr2 63.4(6) . . ?
O26 N6 O25 121.0(11) . . ?
O26 N6 O24 121.1(11) . . ?
O25 N6 O24 117.8(10) . . ?
O26 N6 Pr2 175.5(8) . . ?
O25 N6 Pr2 57.4(6) . . ?
O24 N6 Pr2 60.5(6) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C47 177(3) . . ?
Co3 O1 Pr2 101.7(3) . . ?
Co3 O1 Pr1 98.3(3) . . ?
Pr2 O1 Pr1 118.1(3) . . ?
Co3 O1 H1A 102.7 . . ?
Pr2 O1 H1A 140.4 . . ?
Pr1 O1 H1A 88.5 . . ?
C1 O2 Pr1 133.1(8) . . ?
C1 O3 Co1 123.7(8) . . ?
C5 O4 Co1 125.0(8) . . ?
C5 O5 Co2 126.9(8) . . ?
C9 O6 Co2 130.6(8) . . ?
C9 O7 Pr2 131.1(9) . . ?
C13 O8 Pr2 135.6(9) . . ?
C13 O9 Co3 129.0(8) . . ?
C17 O10 Co3 128.3(8) . . ?
C17 O11 Pr1 129.1(8) . . ?
C22 O12 Co1 113.6(7) . . ?
C22 O12 Pr1 140.0(7) . . ?
Co1 O12 Pr1 106.1(4) . . ?
C24 O13 Co1 108.5(6) . . ?
C24 O13 Co2 126.9(6) . . ?
Co1 O13 Co2 96.7(4) . . ?
C30 O14 Co2 107.4(6) . . ?
C30 O14 Co1 127.0(7) . . ?
Co2 O14 Co1 95.0(4) . . ?
C30 O14 Pr1 119.0(7) . . ?
Co2 O14 Pr1 111.9(3) . . ?
Co1 O14 Pr1 94.0(3) . . ?
C32 O15 Co2 112.1(6) . . ?
C32 O15 Pr2 116.9(6) . . ?
Co2 O15 Pr2 118.4(4) . . ?
C32 O15 Pr1 97.7(7) . . ?
Co2 O15 Pr1 103.0(3) . . ?
Pr2 O15 Pr1 105.1(2) . . ?
C38 O16 Co3 114.5(7) . . ?
C38 O16 Pr2 136.8(7) . . ?
Co3 O16 Pr2 105.7(3) . . ?
C40 O17 Co3 110.0(7) . . ?
C40 O17 Pr1 132.1(7) . . ?
Co3 O17 Pr1 105.2(4) . . ?
N4 O18 Pr1 96.8(7) . . ?
N4 O19 Pr1 96.9(7) . . ?
N5 O21 Pr2 99.7(7) . . ?
N5 O22 Pr2 91.8(7) . . ?
N6 O24 Pr2 94.7(6) . . ?
N6 O25 Pr2 98.1(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
Pr1 O12 2.304(8) . ?
Pr1 O17 2.362(8) . ?
Pr1 O11 2.389(8) . ?
Pr1 O1 2.516(8) . ?
Pr1 O2 2.542(8) . ?
Pr1 O14 2.596(7) . ?
Pr1 O19 2.601(9) . ?
Pr1 O18 2.638(9) . ?
Pr1 O15 2.817(8) . ?
Pr1 Co1 3.3546(19) . ?
Pr1 Co3 3.385(2) . ?
Pr2 O16 2.390(8) . ?
Pr2 O8 2.426(8) . ?
Pr2 O7 2.428(8) . ?
Pr2 O1 2.451(8) . ?
Pr2 O21 2.533(9) . ?
Pr2 O15 2.547(8) . ?
Pr2 O25 2.562(8) . ?
Pr2 O24 2.626(8) . ?
Pr2 O22 2.694(9) . ?
Pr2 N6 3.009(10) . ?
Pr2 N5 3.013(12) . ?
Pr2 Co3 3.413(2) . ?
Co1 O13 1.879(8) . ?
Co1 O12 1.882(8) . ?
Co1 O3 1.916(8) . ?
Co1 O4 1.926(8) . ?
Co1 O14 1.953(8) . ?
Co1 N1 1.983(10) . ?
Co1 Co2 2.831(2) . ?
Co2 O14 1.886(8) . ?
Co2 O6 1.888(9) . ?
Co2 O15 1.899(8) . ?
Co2 O13 1.910(8) . ?
Co2 O5 1.917(8) . ?
Co2 N2 1.982(10) . ?
Co3 O16 1.874(8) . ?
Co3 O17 1.881(9) . ?
Co3 O9 1.904(9) . ?
Co3 O10 1.912(8) . ?
Co3 O1 1.929(8) . ?
Co3 N3 1.989(9) . ?
C1 O2 1.250(14) . ?
C1 O3 1.270(14) . ?
C1 C2 1.475(19) . ?
C2 C4' 1.46(3) . ?
C2 C4 1.49(3) . ?
C2 C3 1.60(3) . ?
C2 C3' 1.61(3) . ?
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 1.256(14) . ?
C5 O4 1.271(13) . ?
C5 C6 1.520(17) . ?
C6 C8 1.502(18) . ?
C6 C7 1.535(17) . ?
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 1.264(14) . ?
C9 O6 1.270(15) . ?
C9 C10 1.527(17) . ?
C10 C12 1.536(17) . ?
C10 C11 1.551(17) . ?
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 1.278(15) . ?
C13 O9 1.285(16) . ?
C13 C14 1.475(18) . ?
C14 C15 1.43(2) . ?
C14 C15' 1.44(2) . ?
C14 C16 1.491(19) . ?
C14 H14 1.0000 . ?
C14 H14A 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 . ?
C17 O11 1.245(15) . ?
C17 O10 1.285(15) . ?
C17 C18 1.537(16) . ?
C18 C20 1.494(16) . ?
C18 C19 1.560(18) . ?
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 C22 1.510(16) . ?
C21 N1 1.513(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O12 1.407(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N1 1.492(15) . ?
C23 C24 1.499(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O13 1.447(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(17) . ?
C25 N1 1.519(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.553(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.47(2) . ?
C27 C28' 1.50(2) . ?
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 1.502(14) . ?
C29 C30 1.503(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O14 1.458(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.482(14) . ?
C31 C32 1.498(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O15 1.473(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(17) . ?
C33 N2 1.500(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.531(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.554(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.481(15) . ?
C37 C38 1.487(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O16 1.410(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.513(17) . ?
C39 N3 1.518(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O17 1.411(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N3 1.485(15) . ?
C41 C42 1.504(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.505(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.57(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N7 1.18(2) . ?
C45 C46 1.41(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N4 O20 1.228(13) . ?
N4 O18 1.243(13) . ?
N4 O19 1.301(13) . ?
N5 O21 1.258(13) . ?
N5 O23 1.260(13) . ?
N5 O22 1.269(13) . ?
N6 O26 1.228(12) . ?
N6 O25 1.256(13) . ?
N6 O24 1.267(13) . ?
N8 C48 1.16(3) . ?
C47 C48 1.48(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O1 H1A 0.9969 . ?
