# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SD-250sb_2
_database_code_depnum_ccdc_archive 'CCDC 2239013'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H128 Co4 N8 O40 Tb4'
_chemical_formula_weight         2521.14

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.102(2)
_cell_length_b                   34.633(7)
_cell_length_c                   21.475(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.74(3)
_cell_angle_gamma                90
_cell_volume                     8970(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    911
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      17.39

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   0.5398
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.920
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29491
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         24.563
_diffrn_reflns_theta_full        24.563
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7512
_reflns_number_gt                5089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+10.7298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     547
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.500000 -0.01135(2) 0.250000 0.01094(15) Uani 1 2 d S T P . .
Tb2 Tb 0.31885(3) 0.07350(2) 0.33774(2) 0.01183(12) Uani 1 1 d . . . . .
Tb3 Tb 0.500000 0.15657(2) 0.250000 0.01322(16) Uani 1 2 d S T P . .
Co1 Co 0.29820(9) -0.02247(3) 0.34597(5) 0.0093(3) Uani 1 1 d . . . . .
Co2 Co 0.30735(9) 0.16973(3) 0.35388(5) 0.0107(3) Uani 1 1 d . . . . .
C1 C 0.2983(7) -0.0777(2) 0.2456(4) 0.014(2) Uani 1 1 d . . . . .
C2 C 0.2514(7) -0.1145(2) 0.2157(4) 0.0181(15) Uani 1 1 d . . . . .
H2A H 0.248693 -0.110962 0.169358 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3295(9) -0.1482(3) 0.2325(6) 0.059(4) Uani 1 1 d . . . . .
H3A H 0.340332 -0.150661 0.278092 0.088 Uiso 1 1 calc R U . . .
H3B H 0.401070 -0.143449 0.215696 0.088 Uiso 1 1 calc R U . . .
H3C H 0.297125 -0.172073 0.214664 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1366(8) -0.1245(3) 0.2315(5) 0.036(3) Uani 1 1 d . . . . .
H4A H 0.137392 -0.129991 0.276305 0.055 Uiso 1 1 calc R U . . .
H4B H 0.110502 -0.147356 0.207667 0.055 Uiso 1 1 calc R U . . .
H4C H 0.086771 -0.102767 0.220869 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0921(7) 0.0188(2) 0.3379(4) 0.0114(19) Uani 1 1 d . . . . .
C6 C -0.0327(7) 0.0189(2) 0.3426(4) 0.0181(15) Uani 1 1 d . . . . .
H6A H -0.066183 0.036766 0.309677 0.022 Uiso 1 1 calc R U . . .
C7 C -0.0847(7) -0.0207(2) 0.3306(4) 0.022(2) Uani 1 1 d . . . . .
H7A H -0.071471 -0.029309 0.288374 0.033 Uiso 1 1 calc R U . . .
H7B H -0.164707 -0.019191 0.334481 0.033 Uiso 1 1 calc R U . . .
H7C H -0.051382 -0.039208 0.361219 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0577(8) 0.0354(3) 0.4057(5) 0.034(3) Uani 1 1 d . . . . .
H8A H -0.028457 0.017920 0.439017 0.052 Uiso 1 1 calc R U . . .
H8B H -0.138065 0.037976 0.407118 0.052 Uiso 1 1 calc R U . . .
H8C H -0.022613 0.060743 0.411486 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2765(6) 0.1265(2) 0.4655(4) 0.0107(19) Uani 1 1 d . U . . .
C10 C 0.2347(8) 0.1255(2) 0.5307(4) 0.020(2) Uani 1 1 d . . . . .
H10A H 0.298530 0.118397 0.561050 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1464(9) 0.0941(3) 0.5332(5) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.121565 0.092795 0.575398 0.062 Uiso 1 1 calc R U . . .
H11B H 0.177924 0.069149 0.522371 0.062 Uiso 1 1 calc R U . . .
H11C H 0.083211 0.100206 0.503282 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1882(8) 0.1639(3) 0.5518(4) 0.030(3) Uani 1 1 d . U . . .
H12A H 0.121327 0.170427 0.525045 0.044 Uiso 1 1 calc R U . . .
H12B H 0.243822 0.184211 0.548820 0.044 Uiso 1 1 calc R U . . .
H12C H 0.169566 0.161637 0.595249 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4907(7) 0.2217(2) 0.3645(4) 0.0121(19) Uani 1 1 d . . . . .
C14 C 0.5440(7) 0.2589(2) 0.3912(4) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.495602 0.270170 0.422067 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5562(9) 0.2879(3) 0.3395(4) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.609470 0.278148 0.311362 0.049 Uiso 1 1 calc R U . . .
H15B H 0.582746 0.312468 0.357704 0.049 Uiso 1 1 calc R U . . .
H15C H 0.484099 0.291803 0.316051 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6572(7) 0.2489(3) 0.4248(4) 0.025(2) Uani 1 1 d . . . . .
H16A H 0.706409 0.239037 0.394492 0.038 Uiso 1 1 calc R U . . .
H16B H 0.647715 0.229236 0.456695 0.038 Uiso 1 1 calc R U . . .
H16C H 0.689875 0.272197 0.444782 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4153(7) -0.0693(2) 0.4363(4) 0.016(2) Uani 1 1 d . . . . .
H17A H 0.456648 -0.053112 0.468363 0.019 Uiso 1 1 calc R U . . .
H17B H 0.412306 -0.095943 0.452559 0.019 Uiso 1 1 calc R U . . .
C18 C 0.4728(7) -0.0690(2) 0.3781(4) 0.016(2) Uani 1 1 d . . . . .
H18A H 0.553802 -0.071298 0.388422 0.019 Uiso 1 1 calc R U . . .
H18B H 0.448062 -0.091296 0.351750 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2733(8) -0.0252(2) 0.4725(4) 0.0209(15) Uani 1 1 d . . . . .
H19A H 0.192588 -0.019906 0.469802 0.025 Uiso 1 1 calc R U . . .
H19B H 0.295580 -0.035784 0.514446 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3351(8) 0.0112(3) 0.4625(4) 0.0209(15) Uani 1 1 d . . . . .
H20A H 0.302945 0.032554 0.485675 0.025 Uiso 1 1 calc R U . . .
H20B H 0.413646 0.008025 0.478704 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2178(8) -0.0866(2) 0.4199(4) 0.022(2) Uani 1 1 d . . . . .
H21A H 0.244071 -0.106753 0.392009 0.026 Uiso 1 1 calc R U . . .
H21B H 0.145513 -0.077086 0.400903 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1999(8) -0.1050(2) 0.4834(4) 0.0216(16) Uani 1 1 d D . . . .
H22A H 0.272292 -0.107935 0.508008 0.026 Uiso 1 1 calc R U . . .
H22B H 0.152877 -0.087860 0.506957 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1452(8) -0.1439(2) 0.4751(4) 0.0216(16) Uani 1 1 d D . . . .
H23A H 0.193300 -0.161088 0.452145 0.026 Uiso 1 1 calc R U . . .
H23B H 0.074045 -0.140938 0.449313 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1233(9) -0.1630(3) 0.5370(4) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.192989 -0.165122 0.563452 0.045 Uiso 1 1 calc R U . . .
H24B H 0.092095 -0.188807 0.529029 0.045 Uiso 1 1 calc R U . . .
H24C H 0.070616 -0.147260 0.558333 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0773(7) 0.1779(2) 0.3336(5) 0.029(3) Uani 1 1 d D . . . .
H25A H 0.026976 0.182133 0.367013 0.035 Uiso 1 1 calc R U . . .
H25B H 0.036554 0.185053 0.293390 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1050(9) 0.1375(3) 0.3319(7) 0.057(4) Uani 1 1 d D U . . .
H26A H 0.082439 0.125334 0.370528 0.068 Uiso 1 1 calc R U . . .
H26B H 0.060411 0.125600 0.296254 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1929(7) 0.2280(3) 0.2893(4) 0.022(2) Uani 1 1 d . . . . .
H27A H 0.243256 0.249701 0.301539 0.027 Uiso 1 1 calc R U . . .
H27B H 0.121390 0.238804 0.271507 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2434(7) 0.2030(3) 0.2410(4) 0.024(2) Uani 1 1 d . . . . .
H28A H 0.187118 0.184943 0.221680 0.029 Uiso 1 1 calc R U . . .
H28B H 0.270580 0.219350 0.207676 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1590(7) 0.2293(2) 0.3995(4) 0.018(2) Uani 1 1 d . . . . .
H29A H 0.230401 0.242071 0.412373 0.022 Uiso 1 1 calc R U . . .
H29B H 0.139721 0.212805 0.434699 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0693(7) 0.2606(2) 0.3886(4) 0.018(2) Uani 1 1 d . . . . .
H30A H 0.096767 0.281280 0.361974 0.022 Uiso 1 1 calc R U . . .
H30B H 0.002304 0.249208 0.366186 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0391(8) 0.2779(3) 0.4498(4) 0.025(2) Uani 1 1 d . . . . .
H31A H 0.107998 0.284425 0.475708 0.030 Uiso 1 1 calc R U . . .
H31B H -0.001349 0.258314 0.472690 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0328(8) 0.3142(3) 0.4408(5) 0.038(3) Uani 1 1 d . . . . .
H32A H 0.009371 0.334529 0.421639 0.057 Uiso 1 1 calc R U . . .
H32B H -0.054036 0.323057 0.481478 0.057 Uiso 1 1 calc R U . . .
H32C H -0.099571 0.308213 0.413584 0.057 Uiso 1 1 calc R U . . .
O1 O 0.3195(4) 0.01238(14) 0.2776(3) 0.0104(13) Uani 1 1 d . . . . .
H1 H 0.265162 0.004578 0.249208 0.012 Uiso 1 1 d R U . . .
O2 O 0.4265(4) 0.13311(15) 0.3466(3) 0.0135(13) Uani 1 1 d . . . . .
H2 H 0.451518 0.133695 0.387279 0.016 Uiso 1 1 d R U . . .
O3 O 0.3764(5) -0.06073(15) 0.2211(3) 0.0161(14) Uani 1 1 d . . . . .
O4 O 0.2551(4) -0.06620(14) 0.2945(3) 0.0117(13) Uani 1 1 d . . . . .
O5 O 0.1418(4) -0.01318(15) 0.3457(3) 0.0125(13) Uani 1 1 d . . . . .
O6 O 0.1367(5) 0.05110(16) 0.3290(3) 0.0172(14) Uani 1 1 d . . . . .
O7 O 0.3017(5) 0.09556(16) 0.4415(3) 0.0163(14) Uani 1 1 d . . . . .
O8 O 0.2825(4) 0.16022(15) 0.4402(3) 0.0135(13) Uani 1 1 d . . . . .
O9 O 0.3991(4) 0.21209(15) 0.3852(2) 0.0119(13) Uani 1 1 d . . . . .
O10 O 0.5407(5) 0.20506(16) 0.3240(3) 0.0169(14) Uani 1 1 d . . . . .
O11 O 0.4493(4) -0.03416(15) 0.3447(3) 0.0123(13) Uani 1 1 d . . . . .
O12 O 0.3291(4) 0.02009(14) 0.3979(2) 0.0093(12) Uani 1 1 d . . . . .
O13 O 0.2132(4) 0.12900(15) 0.3266(3) 0.0113(13) Uani 1 1 d . . . . .
O14 O 0.3314(4) 0.18237(15) 0.2715(2) 0.0110(13) Uani 1 1 d . . . . .
O15 O 0.5015(4) 0.04605(15) 0.3182(2) 0.0121(13) Uani 1 1 d . . . . .
O16 O 0.5521(6) 0.06484(17) 0.4119(3) 0.0306(17) Uani 1 1 d . . . . .
O17 O 0.6475(5) 0.02073(19) 0.3674(3) 0.0300(17) Uani 1 1 d . . . . .
O18 O 0.3710(5) 0.10061(16) 0.2380(3) 0.0156(14) Uani 1 1 d . . . . .
O19 O 0.3300(9) 0.1366(3) 0.1603(5) 0.015(3) Uani 0.68(2) 1 d D U P A 1
O20 O 0.2014(8) 0.0957(4) 0.1839(7) 0.034(3) Uani 0.68(2) 1 d D U P A 1
O19' O 0.288(3) 0.1259(8) 0.1443(9) 0.040(6) Uani 0.32(2) 1 d D U P A 2
O20' O 0.2189(17) 0.0864(6) 0.2145(13) 0.023(6) Uani 0.32(2) 1 d D U P A 2
N1 N 0.2991(5) -0.05369(19) 0.4230(3) 0.0137(12) Uani 1 1 d . . . . .
N2 N 0.1749(5) 0.20396(18) 0.3448(3) 0.0137(12) Uani 1 1 d . . . . .
N3 N 0.5700(6) 0.0437(2) 0.3676(3) 0.0147(17) Uani 1 1 d . . . . .
N4 N 0.2946(7) 0.1087(2) 0.1947(4) 0.026(2) Uani 1 1 d D . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Tb1 O11 2.311(5) 2_655 ?
Tb1 O11 2.311(5) . ?
Tb1 O3 2.322(5) . ?
Tb1 O3 2.322(5) 2_655 ?
Tb1 O1 2.452(5) 2_655 ?
Tb1 O1 2.452(5) . ?
Tb1 O15 2.468(5) . ?
Tb1 O15 2.468(5) 2_655 ?
Tb1 Co1 3.3456(14) . ?
Tb1 Co1 3.3456(14) 2_655 ?
Tb2 O12 2.254(5) . ?
Tb2 O13 2.310(5) . ?
Tb2 O6 2.330(6) . ?
Tb2 O7 2.380(6) . ?
Tb2 O2 2.440(5) . ?
Tb2 O18 2.468(6) . ?
Tb2 O15 2.474(5) . ?
Tb2 O1 2.480(5) . ?
Tb2 O20' 2.85(3) . ?
Tb2 Co1 3.3388(13) . ?
Tb2 Co2 3.3549(13) . ?
Tb3 O14 2.308(5) 2_655 ?
Tb3 O14 2.308(5) . ?
Tb3 O10 2.336(6) . ?
Tb3 O10 2.336(6) 2_655 ?
Tb3 O2 2.463(5) 2_655 ?
Tb3 O2 2.463(5) . ?
Tb3 O18 2.489(6) 2_655 ?
Tb3 O18 2.489(6) . ?
Tb3 O19 2.787(13) 2_655 ?
Tb3 O19 2.787(13) . ?
Tb3 Co2 3.3883(14) . ?
Tb3 Co2 3.3883(14) 2_655 ?
Co1 O12 1.868(5) . ?
Co1 O11 1.875(5) . ?
Co1 O5 1.920(6) . ?
Co1 O4 1.921(5) . ?
Co1 O1 1.935(5) . ?
Co1 N1 1.976(7) . ?
Co2 O14 1.869(5) . ?
Co2 O13 1.876(5) . ?
Co2 O9 1.928(5) . ?
Co2 O8 1.931(6) . ?
Co2 O2 1.936(5) . ?
Co2 N2 1.990(7) . ?
C1 O3 1.263(10) . ?
C1 O4 1.275(10) . ?
C1 C2 1.517(11) . ?
C2 C4 1.499(12) . ?
C2 C3 1.526(13) . ?
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 O6 1.262(9) . ?
C5 O5 1.266(9) . ?
C5 C6 1.522(12) . ?
C6 C8 1.522(12) . ?
C6 C7 1.523(11) . ?
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 O7 1.240(9) . ?
C9 O8 1.291(9) . ?
C9 C10 1.529(11) . ?
C10 C12 1.526(11) . ?
C10 C11 1.529(13) . ?
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 O10 1.243(9) . ?
C13 O9 1.273(9) . ?
C13 C14 1.529(11) . ?
C14 C15 1.512(12) . ?
C14 C16 1.534(12) . ?
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 . ?
C17 C18 1.480(11) . ?
C17 N1 1.511(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O11 1.420(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.488(12) . ?
C19 N1 1.502(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O12 1.418(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N1 1.503(10) . ?
C21 C22 1.537(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.439(11) . ?
C25 N2 1.489(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O13 1.356(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N2 1.484(10) . ?
C27 C28 1.518(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O14 1.399(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N2 1.492(10) . ?
C29 C30 1.539(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.532(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 H1 0.9000 . ?
O2 H2 0.8999 . ?
O15 N3 1.295(8) . ?
O16 N3 1.234(9) . ?
O17 N3 1.230(9) . ?
O18 N4 1.286(9) . ?
O19 N4 1.308(9) . ?
O20 N4 1.218(9) . ?
O19' N4 1.231(13) . ?
O20' N4 1.296(13) . ?

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
O11 Tb1 O11 140.0(3) 2_655 . ?
O11 Tb1 O3 74.04(19) 2_655 . ?
O11 Tb1 O3 76.81(19) . . ?
O11 Tb1 O3 76.81(19) 2_655 2_655 ?
O11 Tb1 O3 74.03(19) . 2_655 ?
O3 Tb1 O3 85.2(3) . 2_655 ?
O11 Tb1 O1 66.14(18) 2_655 2_655 ?
O11 Tb1 O1 129.32(18) . 2_655 ?
O3 Tb1 O1 138.51(19) . 2_655 ?
O3 Tb1 O1 75.19(18) 2_655 2_655 ?
O11 Tb1 O1 129.32(18) 2_655 . ?
O11 Tb1 O1 66.14(18) . . ?
O3 Tb1 O1 75.19(18) . . ?
O3 Tb1 O1 138.51(19) 2_655 . ?
O1 Tb1 O1 140.8(2) 2_655 . ?
O11 Tb1 O15 143.87(18) 2_655 . ?
O11 Tb1 O15 75.10(18) . . ?
O3 Tb1 O15 136.44(18) . . ?
O3 Tb1 O15 117.49(19) 2_655 . ?
O1 Tb1 O15 84.86(17) 2_655 . ?
O1 Tb1 O15 63.24(17) . . ?
O11 Tb1 O15 75.10(18) 2_655 2_655 ?
O11 Tb1 O15 143.87(18) . 2_655 ?
O3 Tb1 O15 117.49(19) . 2_655 ?
O3 Tb1 O15 136.44(18) 2_655 2_655 ?
O1 Tb1 O15 63.24(17) 2_655 2_655 ?
O1 Tb1 O15 84.86(17) . 2_655 ?
O15 Tb1 O15 72.7(2) . 2_655 ?
O11 Tb1 Co1 139.74(13) 2_655 . ?
O11 Tb1 Co1 32.67(13) . . ?
O3 Tb1 Co1 66.00(14) . . ?
O3 Tb1 Co1 103.72(14) 2_655 . ?
O1 Tb1 Co1 153.85(13) 2_655 . ?
O1 Tb1 Co1 34.86(12) . . ?
O15 Tb1 Co1 72.37(12) . . ?
O15 Tb1 Co1 119.23(12) 2_655 . ?
O11 Tb1 Co1 32.67(13) 2_655 2_655 ?
O11 Tb1 Co1 139.74(13) . 2_655 ?
O3 Tb1 Co1 103.72(14) . 2_655 ?
O3 Tb1 Co1 66.00(14) 2_655 2_655 ?
O1 Tb1 Co1 34.86(12) 2_655 2_655 ?
O1 Tb1 Co1 153.85(13) . 2_655 ?
O15 Tb1 Co1 119.23(12) . 2_655 ?
O15 Tb1 Co1 72.37(12) 2_655 2_655 ?
Co1 Tb1 Co1 166.78(4) . 2_655 ?
O12 Tb2 O13 138.26(19) . . ?
O12 Tb2 O6 77.28(19) . . ?
O13 Tb2 O6 75.94(18) . . ?
O12 Tb2 O7 74.43(18) . . ?
O13 Tb2 O7 74.91(19) . . ?
O6 Tb2 O7 91.5(2) . . ?
O12 Tb2 O2 130.20(19) . . ?
O13 Tb2 O2 65.88(18) . . ?
O6 Tb2 O2 141.58(18) . . ?
O7 Tb2 O2 75.07(18) . . ?
O12 Tb2 O18 143.51(18) . . ?
O13 Tb2 O18 76.84(18) . . ?
O6 Tb2 O18 111.4(2) . . ?
O7 Tb2 O18 137.60(18) . . ?
O2 Tb2 O18 64.73(18) . . ?
O12 Tb2 O15 76.96(18) . . ?
O13 Tb2 O15 142.81(18) . . ?
O6 Tb2 O15 135.33(18) . . ?
O7 Tb2 O15 115.51(19) . . ?
O2 Tb2 O15 81.94(17) . . ?
O18 Tb2 O15 72.70(18) . . ?
O12 Tb2 O1 66.18(18) . . ?
O13 Tb2 O1 132.97(18) . . ?
O6 Tb2 O1 73.60(18) . . ?
O7 Tb2 O1 139.97(18) . . ?
O2 Tb2 O1 137.59(17) . . ?
O18 Tb2 O1 81.98(18) . . ?
O15 Tb2 O1 62.76(17) . . ?
O12 Tb2 O20' 131.3(4) . . ?
O13 Tb2 O20' 65.5(5) . . ?
O6 Tb2 O20' 69.6(3) . . ?
O7 Tb2 O20' 139.0(4) . . ?
O2 Tb2 O20' 97.0(3) . . ?
O18 Tb2 O20' 41.8(3) . . ?
O15 Tb2 O20' 102.6(4) . . ?
O1 Tb2 O20' 70.7(4) . . ?
O12 Tb2 Co1 32.18(13) . . ?
O13 Tb2 Co1 142.25(13) . . ?
O6 Tb2 Co1 66.31(13) . . ?
O7 Tb2 Co1 104.91(13) . . ?
O2 Tb2 Co1 151.63(13) . . ?
O18 Tb2 Co1 116.76(13) . . ?
O15 Tb2 Co1 72.44(12) . . ?
O1 Tb2 Co1 35.06(12) . . ?
O20' Tb2 Co1 100.2(4) . . ?
O12 Tb2 Co2 139.17(13) . . ?
O13 Tb2 Co2 32.51(13) . . ?
O6 Tb2 Co2 106.98(13) . . ?
O7 Tb2 Co2 64.97(13) . . ?
O2 Tb2 Co2 34.70(13) . . ?
O18 Tb2 Co2 74.19(13) . . ?
O15 Tb2 Co2 116.40(12) . . ?
O1 Tb2 Co2 154.63(13) . . ?
O20' Tb2 Co2 85.5(4) . . ?
Co1 Tb2 Co2 168.38(3) . . ?
O14 Tb3 O14 134.5(3) 2_655 . ?
O14 Tb3 O10 73.59(19) 2_655 . ?
O14 Tb3 O10 74.10(19) . . ?
O14 Tb3 O10 74.10(19) 2_655 2_655 ?
O14 Tb3 O10 73.59(19) . 2_655 ?
O10 Tb3 O10 88.1(3) . 2_655 ?
O14 Tb3 O2 64.69(18) 2_655 2_655 ?
O14 Tb3 O2 133.07(18) . 2_655 ?
O10 Tb3 O2 137.72(19) . 2_655 ?
O10 Tb3 O2 74.61(18) 2_655 2_655 ?
O14 Tb3 O2 133.07(18) 2_655 . ?
O14 Tb3 O2 64.70(18) . . ?
O10 Tb3 O2 74.61(18) . . ?
O10 Tb3 O2 137.72(19) 2_655 . ?
O2 Tb3 O2 141.5(2) 2_655 . ?
O14 Tb3 O18 76.40(18) 2_655 2_655 ?
O14 Tb3 O18 146.92(18) . 2_655 ?
O10 Tb3 O18 113.21(19) . 2_655 ?
O10 Tb3 O18 136.51(19) 2_655 2_655 ?
O2 Tb3 O18 64.10(18) 2_655 2_655 ?
O2 Tb3 O18 85.58(18) . 2_655 ?
O14 Tb3 O18 146.92(18) 2_655 . ?
O14 Tb3 O18 76.40(18) . . ?
O10 Tb3 O18 136.51(19) . . ?
O10 Tb3 O18 113.21(19) 2_655 . ?
O2 Tb3 O18 85.58(18) 2_655 . ?
O2 Tb3 O18 64.10(18) . . ?
O18 Tb3 O18 77.7(3) 2_655 . ?
O14 Tb3 O19 67.7(2) 2_655 2_655 ?
O14 Tb3 O19 124.9(2) . 2_655 ?
O10 Tb3 O19 66.8(2) . 2_655 ?
O10 Tb3 O19 138.7(2) 2_655 2_655 ?
O2 Tb3 O19 101.7(2) 2_655 2_655 ?
O2 Tb3 O19 68.5(2) . 2_655 ?
O18 Tb3 O19 46.7(2) 2_655 2_655 ?
O18 Tb3 O19 107.4(2) . 2_655 ?
O14 Tb3 O19 124.9(2) 2_655 . ?
O14 Tb3 O19 67.7(2) . . ?
O10 Tb3 O19 138.7(2) . . ?
O10 Tb3 O19 66.9(2) 2_655 . ?
O2 Tb3 O19 68.5(2) 2_655 . ?
O2 Tb3 O19 101.7(2) . . ?
O18 Tb3 O19 107.4(2) 2_655 . ?
O18 Tb3 O19 46.7(2) . . ?
O19 Tb3 O19 151.2(4) 2_655 . ?
O14 Tb3 Co2 138.34(13) 2_655 . ?
O14 Tb3 Co2 31.66(13) . . ?
O10 Tb3 Co2 64.75(14) . . ?
O10 Tb3 Co2 103.49(14) 2_655 . ?
O2 Tb3 Co2 156.27(13) 2_655 . ?
O2 Tb3 Co2 34.24(12) . . ?
O18 Tb3 Co2 119.76(13) 2_655 . ?
O18 Tb3 Co2 73.33(13) . . ?
O19 Tb3 Co2 95.01(18) 2_655 . ?
O19 Tb3 Co2 88.83(19) . . ?
O14 Tb3 Co2 31.66(13) 2_655 2_655 ?
O14 Tb3 Co2 138.34(13) . 2_655 ?
O10 Tb3 Co2 103.49(14) . 2_655 ?
O10 Tb3 Co2 64.75(14) 2_655 2_655 ?
O2 Tb3 Co2 34.24(12) 2_655 2_655 ?
O2 Tb3 Co2 156.27(13) . 2_655 ?
O18 Tb3 Co2 73.33(13) 2_655 2_655 ?
O18 Tb3 Co2 119.76(13) . 2_655 ?
O19 Tb3 Co2 88.83(19) 2_655 2_655 ?
O19 Tb3 Co2 95.01(18) . 2_655 ?
Co2 Tb3 Co2 164.54(4) . 2_655 ?
O12 Co1 O11 91.8(2) . . ?
O12 Co1 O5 91.0(2) . . ?
O11 Co1 O5 177.0(2) . . ?
O12 Co1 O4 175.7(2) . . ?
O11 Co1 O4 92.3(2) . . ?
O5 Co1 O4 84.8(2) . . ?
O12 Co1 O1 85.9(2) . . ?
O11 Co1 O1 86.1(2) . . ?
O5 Co1 O1 95.0(2) . . ?
O4 Co1 O1 95.8(2) . . ?
O12 Co1 N1 86.8(3) . . ?
O11 Co1 N1 87.5(3) . . ?
O5 Co1 N1 91.8(3) . . ?
O4 Co1 N1 91.9(3) . . ?
O1 Co1 N1 170.2(3) . . ?
O12 Co1 Tb2 40.00(16) . . ?
O11 Co1 Tb2 97.86(16) . . ?
O5 Co1 Tb2 84.90(16) . . ?
O4 Co1 Tb2 140.54(16) . . ?
O1 Co1 Tb2 47.44(15) . . ?
N1 Co1 Tb2 126.4(2) . . ?
O12 Co1 Tb1 99.02(16) . . ?
O11 Co1 Tb1 41.71(17) . . ?
O5 Co1 Tb1 138.50(17) . . ?
O4 Co1 Tb1 85.03(16) . . ?
O1 Co1 Tb1 46.43(15) . . ?
N1 Co1 Tb1 128.69(19) . . ?
Tb2 Co1 Tb1 77.95(3) . . ?
O14 Co2 O13 91.1(2) . . ?
O14 Co2 O9 91.3(2) . . ?
O13 Co2 O9 177.1(2) . . ?
O14 Co2 O8 176.3(2) . . ?
O13 Co2 O8 91.9(2) . . ?
O9 Co2 O8 85.7(2) . . ?
O14 Co2 O2 84.4(2) . . ?
O13 Co2 O2 85.4(2) . . ?
O9 Co2 O2 96.6(2) . . ?
O8 Co2 O2 98.1(2) . . ?
O14 Co2 N2 87.4(3) . . ?
O13 Co2 N2 87.4(3) . . ?
O9 Co2 N2 91.0(3) . . ?
O8 Co2 N2 90.4(3) . . ?
O2 Co2 N2 168.9(3) . . ?
O14 Co2 Tb2 97.11(16) . . ?
O13 Co2 Tb2 41.43(16) . . ?
O9 Co2 Tb2 139.87(16) . . ?
O8 Co2 Tb2 86.61(16) . . ?
O2 Co2 Tb2 45.84(16) . . ?
N2 Co2 Tb2 128.43(19) . . ?
O14 Co2 Tb3 40.40(16) . . ?
O13 Co2 Tb3 97.25(16) . . ?
O9 Co2 Tb3 85.67(16) . . ?
O8 Co2 Tb3 141.20(17) . . ?
O2 Co2 Tb3 45.70(16) . . ?
N2 Co2 Tb3 127.44(19) . . ?
Tb2 Co2 Tb3 76.21(3) . . ?
O3 C1 O4 124.8(8) . . ?
O3 C1 C2 118.7(8) . . ?
O4 C1 C2 116.5(7) . . ?
C4 C2 C1 114.8(7) . . ?
C4 C2 C3 109.7(8) . . ?
C1 C2 C3 109.9(8) . . ?
C4 C2 H2A 107.4 . . ?
C1 C2 H2A 107.4 . . ?
C3 C2 H2A 107.4 . . ?
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 . . ?
O6 C5 O5 126.2(8) . . ?
O6 C5 C6 116.6(7) . . ?
O5 C5 C6 117.1(7) . . ?
C8 C6 C5 109.3(7) . . ?
C8 C6 C7 112.3(8) . . ?
C5 C6 C7 112.7(7) . . ?
C8 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
C7 C6 H6A 107.5 . . ?
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 O8 125.7(8) . . ?
O7 C9 C10 118.2(7) . . ?
O8 C9 C10 116.1(7) . . ?
C12 C10 C9 114.3(7) . . ?
C12 C10 C11 109.5(8) . . ?
C9 C10 C11 109.5(7) . . ?
C12 C10 H10A 107.8 . . ?
C9 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
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 . . ?
O10 C13 O9 127.7(8) . . ?
O10 C13 C14 116.0(8) . . ?
O9 C13 C14 116.3(7) . . ?
C15 C14 C13 110.3(8) . . ?
C15 C14 C16 110.9(8) . . ?
C13 C14 C16 108.7(7) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C16 C14 H14A 109.0 . . ?
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 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 . . ?
C18 C17 N1 109.5(7) . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O11 C18 C17 110.1(7) . . ?
O11 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
O11 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 N1 108.5(7) . . ?
C20 C19 H19A 110.0 . . ?
N1 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N1 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O12 C20 C19 109.8(7) . . ?
O12 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O12 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C22 114.5(7) . . ?
N1 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N1 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 111.0(7) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 112.9(7) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 114.2(8) . . ?
C26 C25 H25A 108.7 . . ?
N2 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N2 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O13 C26 C25 116.3(9) . . ?
O13 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
O13 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N2 C27 C28 108.9(7) . . ?
N2 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
N2 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O14 C28 C27 107.8(7) . . ?
O14 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O14 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
N2 C29 C30 115.4(7) . . ?
N2 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
N2 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 111.3(7) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 112.9(8) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
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 . . ?
Co1 O1 Tb1 98.7(2) . . ?
Co1 O1 Tb2 97.5(2) . . ?
Tb1 O1 Tb2 116.9(2) . . ?
Co1 O1 H1 101.0 . . ?
Tb1 O1 H1 110.6 . . ?
Tb2 O1 H1 125.1 . . ?
Co2 O2 Tb2 99.5(2) . . ?
Co2 O2 Tb3 100.1(2) . . ?
Tb2 O2 Tb3 116.2(2) . . ?
Co2 O2 H2 95.8 . . ?
Tb2 O2 H2 103.3 . . ?
Tb3 O2 H2 133.9 . . ?
C1 O3 Tb1 135.9(5) . . ?
C1 O4 Co1 127.5(5) . . ?
C5 O5 Co1 127.2(5) . . ?
C5 O6 Tb2 134.1(5) . . ?
C9 O7 Tb2 135.3(5) . . ?
C9 O8 Co2 125.2(5) . . ?
C13 O9 Co2 124.8(5) . . ?
C13 O10 Tb3 136.3(5) . . ?
C18 O11 Co1 109.3(5) . . ?
C18 O11 Tb1 132.7(5) . . ?
Co1 O11 Tb1 105.6(2) . . ?
C20 O12 Co1 113.8(5) . . ?
C20 O12 Tb2 137.4(5) . . ?
Co1 O12 Tb2 107.8(2) . . ?
C26 O13 Co2 112.0(5) . . ?
C26 O13 Tb2 134.6(6) . . ?
Co2 O13 Tb2 106.1(2) . . ?
C28 O14 Co2 113.0(5) . . ?
C28 O14 Tb3 139.1(5) . . ?
Co2 O14 Tb3 107.9(2) . . ?
N3 O15 Tb1 114.1(4) . . ?
N3 O15 Tb2 113.9(5) . . ?
Tb1 O15 Tb2 116.6(2) . . ?
N4 O18 Tb2 119.3(5) . . ?
N4 O18 Tb3 108.2(5) . . ?
Tb2 O18 Tb3 114.2(2) . . ?
N4 O19 Tb3 92.9(7) . . ?
N4 O20' Tb2 98.1(14) . . ?
C19 N1 C21 110.9(6) . . ?
C19 N1 C17 110.3(7) . . ?
C21 N1 C17 109.5(6) . . ?
C19 N1 Co1 104.2(5) . . ?
C21 N1 Co1 114.8(5) . . ?
C17 N1 Co1 107.1(5) . . ?
C27 N2 C25 112.1(7) . . ?
C27 N2 C29 109.9(6) . . ?
C25 N2 C29 109.3(7) . . ?
C27 N2 Co2 104.0(5) . . ?
C25 N2 Co2 106.0(5) . . ?
C29 N2 Co2 115.4(5) . . ?
O17 N3 O16 124.8(7) . . ?
O17 N3 O15 118.3(7) . . ?
O16 N3 O15 116.9(7) . . ?
O20 N4 O18 131.0(11) . . ?
O19' N4 O18 137.1(18) . . ?
O19' N4 O20' 125.2(18) . . ?
O18 N4 O20' 96.8(14) . . ?
O20 N4 O19 120.4(10) . . ?
O18 N4 O19 108.6(8) . . ?

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
C20 H20A O7 0.99 2.38 2.981(10) 118.4 .
C21 H21B O5 0.99 2.51 3.099(10) 117.9 .
C28 H28B O10 0.99 2.49 3.063(11) 116.8 2_655
C29 H29A O9 0.99 2.40 3.007(10) 118.6 .

_refine_diff_density_max         1.104
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.187



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h22_0m
_database_code_depnum_ccdc_archive 'CCDC 2239021'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H96 Co2 Eu4 N6 O36'
_chemical_formula_weight         2059.00

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.378(5)
_cell_length_b                   12.638(5)
_cell_length_c                   13.230(5)
_cell_angle_alpha                79.429(5)
_cell_angle_beta                 68.217(5)
_cell_angle_gamma                80.352(5)
_cell_volume                     1877.9(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1506
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.25

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.809
_shelx_estimated_absorpt_T_min   0.208
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4613
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20494
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6896
_reflns_number_gt                5088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+0.3652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6896
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 0.30273(3) 1.03872(3) 0.17090(3) 0.01260(11) Uani 1 1 d . . . . .
Eu2 Eu 0.06796(3) 0.90565(3) 0.09965(3) 0.01215(11) Uani 1 1 d . . . . .
Co1 Co 0.19946(9) 0.80010(8) 0.27564(8) 0.0122(2) Uani 1 1 d . . . . .
C1 C 0.4424(7) 0.8000(6) 0.2394(6) 0.0146(17) Uani 1 1 d . . . . .
C2 C 0.5496(7) 0.7400(7) 0.2649(6) 0.0210(19) Uani 1 1 d . . . . .
H2 H 0.621343 0.773517 0.213980 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5642(8) 0.6195(7) 0.2526(8) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.494221 0.586456 0.303011 0.054 Uiso 1 1 calc R U . . .
H3B H 0.632820 0.583025 0.269895 0.054 Uiso 1 1 calc R U . . .
H3C H 0.575008 0.612033 0.176873 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5304(9) 0.7532(9) 0.3839(8) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.467746 0.710670 0.434531 0.072 Uiso 1 1 calc R U . . .
H4B H 0.508356 0.829711 0.393996 0.072 Uiso 1 1 calc R U . . .
H4C H 0.602853 0.727465 0.398906 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1738(7) 0.6493(7) 0.1471(6) 0.0159(18) Uani 1 1 d . . . . .
C6 C 0.1985(7) 0.5348(6) 0.1220(6) 0.0169(18) Uani 1 1 d . . . . .
H6 H 0.130600 0.518724 0.105858 0.020 Uiso 1 1 calc R U . . .
C7 C 0.2102(8) 0.4527(7) 0.2179(7) 0.031(2) Uani 1 1 d . . . . .
H7A H 0.279720 0.462811 0.232336 0.047 Uiso 1 1 calc R U . . .
H7B H 0.218004 0.379313 0.199895 0.047 Uiso 1 1 calc R U . . .
H7C H 0.140491 0.463055 0.283321 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3059(8) 0.5256(7) 0.0187(7) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.291844 0.575086 -0.042546 0.056 Uiso 1 1 calc R U . . .
H8B H 0.321647 0.451122 0.001504 0.056 Uiso 1 1 calc R U . . .
H8C H 0.373412 0.544706 0.030571 0.056 Uiso 1 1 calc R U . . .
C9 C -0.2146(7) 1.0220(6) 0.1742(7) 0.0180(18) Uani 1 1 d . . . . .
C10 C -0.3270(7) 1.0516(8) 0.2631(7) 0.030(2) Uani 1 1 d . . . . .
H10 H -0.388580 1.016072 0.253964 0.036 Uiso 1 1 calc R U . . .
C11 C -0.3258(9) 1.0107(9) 0.3771(7) 0.048(2) Uani 1 1 d . . . . .
H11A H -0.309916 0.931583 0.385581 0.071 Uiso 1 1 calc R U . . .
H11B H -0.402126 1.031963 0.431239 0.071 Uiso 1 1 calc R U . . .
H11C H -0.264716 1.041979 0.388687 0.071 Uiso 1 1 calc R U . . .
C12 C -0.3627(9) 1.1743(9) 0.2486(8) 0.048(2) Uani 1 1 d . . . . .
H12A H -0.306954 1.212076 0.261537 0.071 Uiso 1 1 calc R U . . .
H12B H -0.441327 1.191055 0.301298 0.071 Uiso 1 1 calc R U . . .
H12C H -0.362422 1.198030 0.173722 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0692(7) 1.1442(6) 0.0839(6) 0.0164(18) Uani 1 1 d . . . . .
C14 C 0.0653(7) 1.2619(6) 0.0879(7) 0.0196(19) Uani 1 1 d . . . . .
H14 H 0.114639 1.270619 0.130355 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1139(8) 1.3218(6) -0.0264(7) 0.030(2) Uani 1 1 d . . . . .
H15A H 0.196670 1.295453 -0.060273 0.045 Uiso 1 1 calc R U . . .
H15B H 0.106442 1.399482 -0.022404 0.045 Uiso 1 1 calc R U . . .
H15C H 0.070206 1.309333 -0.070793 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0615(9) 1.3079(7) 0.1480(8) 0.039(3) Uani 1 1 d . . . . .
H16A H -0.110926 1.300200 0.107128 0.058 Uiso 1 1 calc R U . . .
H16B H -0.063617 1.384719 0.152912 0.058 Uiso 1 1 calc R U . . .
H16C H -0.090608 1.268175 0.222016 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1437(9) 0.8132(7) 0.4963(7) 0.0308(16) Uani 1 1 d . . . . .
H17A H 0.067546 0.826196 0.555806 0.037 Uiso 1 1 calc R U . . .
H17B H 0.201601 0.778958 0.530982 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1791(13) 0.9150(9) 0.4359(8) 0.071(5) Uani 1 1 d . . . . .
H18A H 0.117158 0.972352 0.468181 0.086 Uiso 1 1 calc R U . . .
H18B H 0.250666 0.926605 0.447220 0.086 Uiso 1 1 calc R U . . .
C19 C 0.0047(8) 0.7310(7) 0.4493(7) 0.0308(16) Uani 1 1 d . . . . .
H19A H -0.042434 0.730790 0.528304 0.037 Uiso 1 1 calc R U . . .
H19B H -0.003601 0.663357 0.426412 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0380(7) 0.8282(7) 0.3828(6) 0.025(2) Uani 1 1 d . . . . .
H20A H -0.113842 0.817500 0.379273 0.030 Uiso 1 1 calc R U . . .
H20B H -0.048996 0.894243 0.417405 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1880(7) 0.6274(6) 0.4555(6) 0.0192(19) Uani 1 1 d . . . . .
H21A H 0.269930 0.633781 0.446165 0.023 Uiso 1 1 calc R U . . .
H21B H 0.190780 0.582799 0.400226 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1316(8) 0.5668(7) 0.5680(6) 0.024(2) Uani 1 1 d . . . . .
H22A H 0.050454 0.556917 0.577999 0.029 Uiso 1 1 calc R U . . .
H22B H 0.128262 0.609892 0.624689 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2001(7) 0.4564(7) 0.5826(7) 0.025(2) Uani 1 1 d . . . . .
H23A H 0.281497 0.466554 0.571540 0.030 Uiso 1 1 calc R U . . .
H23B H 0.202895 0.413396 0.526030 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1452(8) 0.3939(7) 0.6964(7) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.141405 0.436613 0.752647 0.041 Uiso 1 1 calc R U . . .
H24B H 0.193067 0.324752 0.703214 0.041 Uiso 1 1 calc R U . . .
H24C H 0.066060 0.380376 0.706169 0.041 Uiso 1 1 calc R U . . .
O1 O 0.2510(4) 0.8791(4) 0.1307(4) 0.0109(11) Uani 1 1 d . . . . .
H1 H 0.315217 0.840127 0.076813 0.013 Uiso 1 1 d R U . . .
O2 O 0.3520(4) 0.7511(4) 0.2770(4) 0.0141(12) Uani 1 1 d . . . . .
O3 O 0.4503(4) 0.8957(4) 0.1863(4) 0.0149(12) Uani 1 1 d . . . . .
O4 O 0.2052(4) 0.6670(4) 0.2251(4) 0.0159(12) Uani 1 1 d . . . . .
O5 O 0.1288(5) 0.7221(4) 0.0908(4) 0.0166(12) Uani 1 1 d . . . . .
O6 O -0.1300(5) 0.9654(4) 0.1970(4) 0.0200(13) Uani 1 1 d . . . . .
O7 O -0.2103(4) 1.0557(4) 0.0761(4) 0.0164(12) Uani 1 1 d . . . . .
O8 O 0.1117(4) 1.0734(4) 0.1461(4) 0.0148(12) Uani 1 1 d . . . . .
O9 O 0.0231(4) 1.1110(4) 0.0259(4) 0.0151(12) Uani 1 1 d . . . . .
O10 O 0.2010(4) 0.9289(4) 0.3265(4) 0.0143(12) Uani 1 1 d . . . . .
O11 O 0.0465(4) 0.8394(4) 0.2768(4) 0.0157(12) Uani 1 1 d . . . . .
O12 O 0.3654(5) 1.0974(4) 0.3070(4) 0.0180(12) Uani 1 1 d . . . . .
O13 O 0.1931(5) 1.1669(4) 0.3076(4) 0.0192(13) Uani 1 1 d . . . . .
O14 O 0.2690(5) 1.2213(5) 0.4107(5) 0.0274(14) Uani 1 1 d . . . . .
O15 O 0.5001(4) 1.1000(4) 0.0664(4) 0.0161(12) Uani 1 1 d . . . . .
O16 O 0.3593(5) 1.2315(4) 0.0923(4) 0.0194(13) Uani 1 1 d . . . . .
O17 O 0.5387(5) 1.2634(4) -0.0102(5) 0.0259(14) Uani 1 1 d . . . . .
O18 O 0.3301(4) 1.0775(4) -0.0262(4) 0.0157(12) Uani 1 1 d . . . . .
H18C H 0.290619 1.040206 -0.055858 0.019 Uiso 1 1 d R U . . .
H18D H 0.380197 1.129795 -0.072539 0.019 Uiso 1 1 d R U . . .
N1 N 0.1320(6) 0.7373(5) 0.4301(5) 0.0145(14) Uani 1 1 d . . . . .
N2 N 0.2760(6) 1.1646(5) 0.3429(6) 0.0203(16) Uani 1 1 d . . . . .
N3 N 0.4667(6) 1.2005(5) 0.0493(5) 0.0183(16) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Eu1 O10 2.316(5) . ?
Eu1 O3 2.383(5) . ?
Eu1 O1 2.416(5) . ?
Eu1 O8 2.463(5) . ?
Eu1 O18 2.467(5) . ?
Eu1 O12 2.473(5) . ?
Eu1 O15 2.492(5) . ?
Eu1 O13 2.500(5) . ?
Eu1 O16 2.571(5) . ?
Eu1 N2 2.901(7) . ?
Eu1 N3 2.941(7) . ?
Eu1 Co1 3.3307(15) . ?
Eu2 O11 2.271(5) . ?
Eu2 O5 2.326(5) . ?
Eu2 O7 2.362(5) 2_575 ?
Eu2 O6 2.372(5) . ?
Eu2 O9 2.382(5) 2_575 ?
Eu2 O1 2.409(5) . ?
Eu2 O8 2.505(5) . ?
Eu2 O9 2.643(5) . ?
Eu2 C13 2.985(8) . ?
Eu2 Co1 3.2855(13) . ?
Eu2 Eu2 3.8872(12) 2_575 ?
Co1 O11 1.870(5) . ?
Co1 O10 1.877(5) . ?
Co1 O2 1.892(5) . ?
Co1 O4 1.903(5) . ?
Co1 O1 1.919(5) . ?
Co1 N1 1.965(6) . ?
C1 O2 1.259(9) . ?
C1 O3 1.282(9) . ?
C1 C2 1.533(10) . ?
C2 C3 1.535(11) . ?
C2 C4 1.539(11) . ?
C2 H2 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 O5 1.263(9) . ?
C5 O4 1.296(9) . ?
C5 C6 1.501(11) . ?
C6 C8 1.518(11) . ?
C6 C7 1.520(11) . ?
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 O6 1.267(9) . ?
C9 O7 1.274(9) . ?
C9 C10 1.493(11) . ?
C10 C11 1.507(12) . ?
C10 C12 1.537(13) . ?
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 O9 1.269(9) . ?
C13 O8 1.284(9) . ?
C13 C14 1.491(11) . ?
C14 C15 1.510(11) . ?
C14 C16 1.540(12) . ?
C14 H14 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 . ?
C17 C18 1.427(12) . ?
C17 N1 1.468(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O10 1.352(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N1 1.513(11) . ?
C19 C20 1.515(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O11 1.402(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N1 1.484(9) . ?
C21 C22 1.509(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 H1 0.9800 . ?
O12 N2 1.270(8) . ?
O13 N2 1.270(8) . ?
O14 N2 1.217(8) . ?
O15 N3 1.274(8) . ?
O16 N3 1.261(8) . ?
O17 N3 1.238(8) . ?
O18 H18C 0.9500 . ?
O18 H18D 0.9500 . ?

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
O10 Eu1 O3 77.97(17) . . ?
O10 Eu1 O1 66.63(17) . . ?
O3 Eu1 O1 73.49(16) . . ?
O10 Eu1 O8 82.47(17) . . ?
O3 Eu1 O8 141.67(17) . . ?
O1 Eu1 O8 68.53(16) . . ?
O10 Eu1 O18 139.30(17) . . ?
O3 Eu1 O18 105.89(17) . . ?
O1 Eu1 O18 75.61(16) . . ?
O8 Eu1 O18 69.73(17) . . ?
O10 Eu1 O12 80.58(17) . . ?
O3 Eu1 O12 78.79(17) . . ?
O1 Eu1 O12 140.50(17) . . ?
O8 Eu1 O12 129.94(17) . . ?
O18 Eu1 O12 140.11(17) . . ?
O10 Eu1 O15 142.37(17) . . ?
O3 Eu1 O15 70.19(17) . . ?
O1 Eu1 O15 120.07(17) . . ?
O8 Eu1 O15 135.16(17) . . ?
O18 Eu1 O15 70.77(17) . . ?
O12 Eu1 O15 74.12(17) . . ?
O10 Eu1 O13 75.74(18) . . ?
O3 Eu1 O13 126.53(17) . . ?
O1 Eu1 O13 132.26(17) . . ?
O8 Eu1 O13 78.65(17) . . ?
O18 Eu1 O13 124.26(17) . . ?
O12 Eu1 O13 51.58(17) . . ?
O15 Eu1 O13 107.67(17) . . ?
O10 Eu1 O16 144.98(17) . . ?
O3 Eu1 O16 119.52(17) . . ?
O1 Eu1 O16 144.40(17) . . ?
O8 Eu1 O16 95.10(17) . . ?
O18 Eu1 O16 69.00(17) . . ?
O12 Eu1 O16 74.38(17) . . ?
O15 Eu1 O16 50.74(16) . . ?
O13 Eu1 O16 69.57(17) . . ?
O10 Eu1 N2 78.50(18) . . ?
O3 Eu1 N2 103.44(18) . . ?
O1 Eu1 N2 144.95(17) . . ?
O8 Eu1 N2 104.50(18) . . ?
O18 Eu1 N2 136.07(17) . . ?
O12 Eu1 N2 25.81(17) . . ?
O15 Eu1 N2 89.69(18) . . ?
O13 Eu1 N2 25.87(17) . . ?
O16 Eu1 N2 68.27(18) . . ?
O10 Eu1 N3 154.06(17) . . ?
O3 Eu1 N3 95.18(18) . . ?
O1 Eu1 N3 135.83(17) . . ?
O8 Eu1 N3 115.55(18) . . ?
O18 Eu1 N3 66.62(17) . . ?
O12 Eu1 N3 73.52(17) . . ?
O15 Eu1 N3 25.45(17) . . ?
O13 Eu1 N3 89.15(18) . . ?
O16 Eu1 N3 25.32(17) . . ?
N2 Eu1 N3 78.88(18) . . ?
O10 Eu1 Co1 33.04(12) . . ?
O3 Eu1 Co1 66.76(13) . . ?
O1 Eu1 Co1 34.60(12) . . ?
O8 Eu1 Co1 78.90(12) . . ?
O18 Eu1 Co1 110.10(12) . . ?
O12 Eu1 Co1 108.01(13) . . ?
O15 Eu1 Co1 135.30(12) . . ?
O13 Eu1 Co1 107.11(13) . . ?
O16 Eu1 Co1 173.72(12) . . ?
N2 Eu1 Co1 111.24(13) . . ?
N3 Eu1 Co1 160.58(14) . . ?
O11 Eu2 O5 77.40(18) . . ?
O11 Eu2 O7 142.68(18) . 2_575 ?
O5 Eu2 O7 89.01(18) . 2_575 ?
O11 Eu2 O6 76.95(18) . . ?
O5 Eu2 O6 120.47(19) . . ?
O7 Eu2 O6 138.11(18) 2_575 . ?
O11 Eu2 O9 136.19(18) . 2_575 ?
O5 Eu2 O9 84.39(17) . 2_575 ?
O7 Eu2 O9 75.10(17) 2_575 2_575 ?
O6 Eu2 O9 78.79(17) . 2_575 ?
O11 Eu2 O1 67.84(17) . . ?
O5 Eu2 O1 75.94(17) . . ?
O7 Eu2 O1 75.21(17) 2_575 . ?
O6 Eu2 O1 136.77(17) . . ?
O9 Eu2 O1 144.43(17) 2_575 . ?
O11 Eu2 O8 84.15(17) . . ?
O5 Eu2 O8 143.51(17) . . ?
O7 Eu2 O8 86.95(17) 2_575 . ?
O6 Eu2 O8 84.67(17) . . ?
O9 Eu2 O8 129.03(17) 2_575 . ?
O1 Eu2 O8 67.96(16) . . ?
O11 Eu2 O9 125.32(17) . . ?
O5 Eu2 O9 157.26(16) . . ?
O7 Eu2 O9 72.05(17) 2_575 . ?
O6 Eu2 O9 71.13(17) . . ?
O9 Eu2 O9 78.76(18) 2_575 . ?
O1 Eu2 O9 109.85(16) . . ?
O8 Eu2 O9 50.28(16) . . ?
O11 Eu2 C13 105.32(19) . . ?
O5 Eu2 C13 162.4(2) . . ?
O7 Eu2 C13 78.37(19) 2_575 . ?
O6 Eu2 C13 76.8(2) . . ?
O9 Eu2 C13 103.88(19) 2_575 . ?
O1 Eu2 C13 88.82(18) . . ?
O8 Eu2 C13 25.15(17) . . ?
O9 Eu2 C13 25.13(17) . . ?
O11 Eu2 Co1 33.42(13) . . ?
O5 Eu2 Co1 67.99(12) . . ?
O7 Eu2 Co1 109.27(13) 2_575 . ?
O6 Eu2 Co1 109.28(13) . . ?
O9 Eu2 Co1 151.68(12) 2_575 . ?
O1 Eu2 Co1 35.32(12) . . ?
O8 Eu2 Co1 79.25(11) . . ?
O9 Eu2 Co1 129.52(11) . . ?
C13 Eu2 Co1 104.40(14) . . ?
O11 Eu2 Eu2 146.63(13) . 2_575 ?
O5 Eu2 Eu2 124.55(12) . 2_575 ?
O7 Eu2 Eu2 68.46(12) 2_575 2_575 ?
O6 Eu2 Eu2 70.19(13) . 2_575 ?
O9 Eu2 Eu2 41.82(12) 2_575 2_575 ?
O1 Eu2 Eu2 136.82(12) . 2_575 ?
O8 Eu2 Eu2 87.22(11) . 2_575 ?
O9 Eu2 Eu2 36.94(10) . 2_575 ?
C13 Eu2 Eu2 62.06(14) . 2_575 ?
Co1 Eu2 Eu2 166.42(3) . 2_575 ?
O11 Eu2 Eu1 73.84(13) . . ?
O5 Eu2 Eu1 108.83(13) . . ?
O7 Eu2 Eu1 78.18(12) 2_575 . ?
O6 Eu2 Eu1 113.92(13) . . ?
O9 Eu2 Eu1 149.92(12) 2_575 . ?
O1 Eu2 Eu1 32.96(11) . . ?
O8 Eu2 Eu1 35.03(11) . . ?
O9 Eu2 Eu1 80.10(11) . . ?
C13 Eu2 Eu1 56.79(14) . . ?
Co1 Eu2 Eu1 52.75(3) . . ?
Eu2 Eu2 Eu1 114.41(3) 2_575 . ?
O11 Co1 O10 92.3(2) . . ?
O11 Co1 O2 176.4(2) . . ?
O10 Co1 O2 90.7(2) . . ?
O11 Co1 O4 90.6(2) . . ?
O10 Co1 O4 177.1(2) . . ?
O2 Co1 O4 86.4(2) . . ?
O11 Co1 O1 87.2(2) . . ?
O10 Co1 O1 86.5(2) . . ?
O2 Co1 O1 95.0(2) . . ?
O4 Co1 O1 94.1(2) . . ?
O11 Co1 N1 87.7(2) . . ?
O10 Co1 N1 87.6(2) . . ?
O2 Co1 N1 90.3(2) . . ?
O4 Co1 N1 92.1(2) . . ?
O1 Co1 N1 172.1(2) . . ?
O11 Co1 Eu2 41.99(15) . . ?
O10 Co1 Eu2 97.65(15) . . ?
O2 Co1 Eu2 139.47(16) . . ?
O4 Co1 Eu2 84.79(15) . . ?
O1 Co1 Eu2 46.53(14) . . ?
N1 Co1 Eu2 129.41(19) . . ?
O11 Co1 Eu1 98.59(16) . . ?
O10 Co1 Eu1 42.28(16) . . ?
O2 Co1 Eu1 85.00(16) . . ?
O4 Co1 Eu1 137.56(16) . . ?
O1 Co1 Eu1 45.65(14) . . ?
N1 Co1 Eu1 129.39(18) . . ?
Eu2 Co1 Eu1 75.52(3) . . ?
O2 C1 O3 125.8(7) . . ?
O2 C1 C2 116.0(7) . . ?
O3 C1 C2 118.2(7) . . ?
C1 C2 C3 111.1(7) . . ?
C1 C2 C4 107.1(7) . . ?
C3 C2 C4 110.1(8) . . ?
C1 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C4 C2 H2 109.5 . . ?
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 . . ?
O5 C5 O4 124.1(7) . . ?
O5 C5 C6 120.0(7) . . ?
O4 C5 C6 115.9(7) . . ?
C5 C6 C8 109.2(7) . . ?
C5 C6 C7 112.9(6) . . ?
C8 C6 C7 112.1(7) . . ?
C5 C6 H6 107.4 . . ?
C8 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
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 . . ?
O6 C9 O7 122.9(7) . . ?
O6 C9 C10 120.8(7) . . ?
O7 C9 C10 116.3(7) . . ?
C9 C10 C11 113.6(7) . . ?
C9 C10 C12 110.6(8) . . ?
C11 C10 C12 111.7(8) . . ?
C9 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
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 . . ?
O9 C13 O8 118.2(7) . . ?
O9 C13 C14 121.5(7) . . ?
O8 C13 C14 120.1(7) . . ?
O9 C13 Eu2 62.2(4) . . ?
O8 C13 Eu2 56.0(4) . . ?
C14 C13 Eu2 174.4(5) . . ?
C13 C14 C15 110.6(7) . . ?
C13 C14 C16 109.5(7) . . ?
C15 C14 C16 111.1(7) . . ?
C13 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C16 C14 H14 108.5 . . ?
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 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 . . ?
C18 C17 N1 114.4(7) . . ?
C18 C17 H17A 108.7 . . ?
N1 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N1 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O10 C18 C17 117.4(8) . . ?
O10 C18 H18A 107.9 . . ?
C17 C18 H18A 107.9 . . ?
O10 C18 H18B 107.9 . . ?
C17 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
N1 C19 C20 108.5(7) . . ?
N1 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N1 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O11 C20 C19 107.9(7) . . ?
O11 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O11 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N1 C21 C22 117.2(6) . . ?
N1 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
N1 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 111.1(7) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 112.1(7) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Co1 O1 Eu2 98.2(2) . . ?
Co1 O1 Eu1 99.76(19) . . ?
Eu2 O1 Eu1 114.21(19) . . ?
Co1 O1 H1 114.2 . . ?
Eu2 O1 H1 114.2 . . ?
Eu1 O1 H1 114.3 . . ?
C1 O2 Co1 129.6(5) . . ?
C1 O3 Eu1 130.9(5) . . ?
C5 O4 Co1 129.3(5) . . ?
C5 O5 Eu2 133.4(5) . . ?
C9 O6 Eu2 136.9(5) . . ?
C9 O7 Eu2 138.6(5) . 2_575 ?
C13 O8 Eu1 133.6(5) . . ?
C13 O8 Eu2 98.8(4) . . ?
Eu1 O8 Eu2 109.25(19) . . ?
C13 O9 Eu2 166.0(5) . 2_575 ?
C13 O9 Eu2 92.7(4) . . ?
Eu2 O9 Eu2 101.24(18) 2_575 . ?
C18 O10 Co1 112.2(5) . . ?
C18 O10 Eu1 138.5(6) . . ?
Co1 O10 Eu1 104.7(2) . . ?
C20 O11 Co1 113.0(4) . . ?
C20 O11 Eu2 142.0(4) . . ?
Co1 O11 Eu2 104.6(2) . . ?
N2 O12 Eu1 96.2(4) . . ?
N2 O13 Eu1 94.9(4) . . ?
N3 O15 Eu1 97.4(4) . . ?
N3 O16 Eu1 94.0(4) . . ?
Eu1 O18 H18C 120.0 . . ?
Eu1 O18 H18D 120.0 . . ?
H18C O18 H18D 120.0 . . ?
C17 N1 C21 111.0(6) . . ?
C17 N1 C19 111.2(7) . . ?
C21 N1 C19 109.2(6) . . ?
C17 N1 Co1 106.6(5) . . ?
C21 N1 Co1 113.5(5) . . ?
C19 N1 Co1 105.2(5) . . ?
O14 N2 O13 121.9(7) . . ?
O14 N2 O12 121.3(7) . . ?
O13 N2 O12 116.8(6) . . ?
O14 N2 Eu1 176.3(5) . . ?
O13 N2 Eu1 59.2(4) . . ?
O12 N2 Eu1 58.0(3) . . ?
O17 N3 O16 122.4(7) . . ?
O17 N3 O15 119.8(7) . . ?
O16 N3 O15 117.8(6) . . ?
O17 N3 Eu1 174.0(5) . . ?
O16 N3 Eu1 60.7(4) . . ?
O15 N3 Eu1 57.2(4) . . ?

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
C19 H19A O14 0.99 2.61 3.216(11) 119.5 2_576
C21 H21B O4 0.99 2.32 2.929(9) 118.9 .
O1 H1 O15 0.98 2.50 3.228(7) 131.4 2_675
O1 H1 O17 0.98 2.05 2.995(8) 160.9 2_675
O1 H1 N3 0.98 2.62 3.524(9) 154.3 2_675
O18 H18C O7 0.95 1.80 2.728(7) 163.7 2_575
O18 H18D O3 0.95 2.09 2.785(7) 128.5 2_675

_refine_diff_density_max         0.982
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.196

# start Validation Reply Form
_vrf_PLAT601_h22_0m              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        119 Ang**3
RESPONSE: Voids are typical for this family of clusters.
;
# end Validation Reply Form  

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sba-5_a
_database_code_depnum_ccdc_archive 'CCDC 2239020'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H93 Co3 N8 O26 Sm2'
_chemical_formula_weight         1675.79

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.783(3)
_cell_length_b                   15.319(3)
_cell_length_c                   16.857(3)
_cell_angle_alpha                111.12(3)
_cell_angle_beta                 110.65(3)
_cell_angle_gamma                96.27(3)
_cell_volume                     3208.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21815
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.325
_exptl_absorpt_coefficient_mu    2.646
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0201
_exptl_absorpt_correction_T_max  0.0331
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            54680
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11279
_reflns_number_gt                10376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+5.1570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11279
_refine_ls_number_parameters     843
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Sm1 Sm 0.54311(2) 0.60896(2) 0.78711(2) 0.01653(9) Uani 1 1 d . . . . .
Sm2 Sm 0.28025(2) 0.70456(2) 0.72533(2) 0.01694(9) Uani 1 1 d . . . . .
Co1 Co 0.50409(4) 0.80265(4) 0.74228(4) 0.01671(13) Uani 1 1 d . . . . .
Co2 Co 0.22450(4) 0.57258(4) 0.82935(4) 0.01633(13) Uani 1 1 d . . . . .
Co3 Co 0.27927(4) 0.45118(4) 0.69227(4) 0.01609(13) Uani 1 1 d . . . . .
C1 C 0.6985(3) 0.8349(3) 0.8843(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.8026(4) 0.9043(4) 0.9501(3) 0.0324(11) Uani 1 1 d D . . . .
H2 H 0.791099 0.967720 0.983621 0.039 Uiso 0.715(11) 1 calc R U P A 1
H2' H 0.838599 0.885897 0.908807 0.039 Uiso 0.285(11) 1 calc R U P A 2
C3 C 0.8595(4) 0.8743(4) 1.0261(3) 0.0343(12) Uani 1 1 d . . . . .
H3A H 0.866516 0.808824 0.996927 0.051 Uiso 1 1 calc R U . . .
H3B H 0.822487 0.874370 1.064211 0.051 Uiso 1 1 calc R U . . .
H3C H 0.926247 0.920182 1.066090 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8552(5) 0.9229(6) 0.8961(6) 0.0385(19) Uani 0.715(11) 1 d D U P A 1
H4A H 0.811692 0.941641 0.849373 0.058 Uiso 0.715(11) 1 calc R U P A 1
H4B H 0.916947 0.975638 0.938534 0.058 Uiso 0.715(11) 1 calc R U P A 1
H4C H 0.871914 0.863911 0.864143 0.058 Uiso 0.715(11) 1 calc R U P A 1
C4' C 0.8198(14) 1.0073(11) 0.9752(15) 0.044(4) Uani 0.285(11) 1 d D U P A 2
H4D H 0.779154 1.017415 0.920763 0.065 Uiso 0.285(11) 1 calc R U P A 2
H4E H 0.800798 1.038022 1.026723 0.065 Uiso 0.285(11) 1 calc R U P A 2
H4F H 0.891010 1.036388 0.995140 0.065 Uiso 0.285(11) 1 calc R U P A 2
C5 C 0.4043(3) 0.9356(3) 0.8268(3) 0.0190(9) Uani 1 1 d . . . . .
C6 C 0.3953(3) 1.0394(3) 0.8635(3) 0.0201(9) Uani 1 1 d . . . . .
H6 H 0.452445 1.083681 0.866296 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3990(4) 1.0713(3) 0.9612(3) 0.0282(10) Uani 1 1 d . . . . .
H7A H 0.344221 1.027122 0.959210 0.042 Uiso 1 1 calc R U . . .
H7B H 0.391719 1.137546 0.983489 0.042 Uiso 1 1 calc R U . . .
H7C H 0.463503 1.069807 1.003876 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2969(4) 1.0439(4) 0.7961(3) 0.0326(11) Uani 1 1 d . . . . .
H8A H 0.295953 1.023322 0.733581 0.049 Uiso 1 1 calc R U . . .
H8B H 0.291023 1.110605 0.818594 0.049 Uiso 1 1 calc R U . . .
H8C H 0.240525 1.000486 0.792902 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0875(3) 0.6820(3) 0.7938(3) 0.0221(9) Uani 1 1 d D . . . .
C10 C 0.0182(6) 0.7400(6) 0.8227(6) 0.0338(17) Uani 0.677(8) 1 d D U P B 1
H10 H 0.012577 0.787444 0.794267 0.041 Uiso 0.677(8) 1 calc R U P B 1
C10' C -0.0051(12) 0.7059(15) 0.8075(11) 0.037(2) Uani 0.323(8) 1 d D U P B 2
H10' H -0.009352 0.769759 0.805289 0.044 Uiso 0.323(8) 1 calc R U P B 2
C11 C -0.0836(6) 0.6743(7) 0.7824(7) 0.052(2) Uani 0.677(8) 1 d D U P B 1
H11A H -0.107577 0.639281 0.714278 0.078 Uiso 0.677(8) 1 calc R U P B 1
H11B H -0.081099 0.627611 0.809895 0.078 Uiso 0.677(8) 1 calc R U P B 1
H11C H -0.129510 0.712621 0.796450 0.078 Uiso 0.677(8) 1 calc R U P B 1
C11' C -0.0977(12) 0.6274(14) 0.7277(14) 0.046(3) Uani 0.323(8) 1 d D U P B 2
H11D H -0.097699 0.620470 0.667584 0.069 Uiso 0.323(8) 1 calc R U P B 2
H11E H -0.097048 0.565620 0.732515 0.069 Uiso 0.323(8) 1 calc R U P B 2
H11F H -0.158090 0.645597 0.731510 0.069 Uiso 0.323(8) 1 calc R U P B 2
C12 C 0.0621(7) 0.7971(7) 0.9261(6) 0.049(2) Uani 0.677(8) 1 d D U P B 1
H12A H 0.129082 0.838653 0.947555 0.074 Uiso 0.677(8) 1 calc R U P B 1
H12B H 0.018907 0.837671 0.942798 0.074 Uiso 0.677(8) 1 calc R U P B 1
H12C H 0.067318 0.752661 0.956242 0.074 Uiso 0.677(8) 1 calc R U P B 1
C12' C -0.0172(13) 0.7066(14) 0.8915(12) 0.040(2) Uani 0.323(8) 1 d D U P B 2
H12D H 0.039453 0.755552 0.948307 0.061 Uiso 0.323(8) 1 calc R U P B 2
H12E H -0.080000 0.722386 0.890292 0.061 Uiso 0.323(8) 1 calc R U P B 2
H12F H -0.018958 0.642409 0.891297 0.061 Uiso 0.323(8) 1 calc R U P B 2
C13 C 0.1425(3) 0.3679(3) 0.7464(3) 0.0191(9) Uani 1 1 d . . . . .
C14 C 0.0729(3) 0.2777(3) 0.7327(3) 0.0247(10) Uani 1 1 d . . . . .
H14 H 0.005912 0.267876 0.682660 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0571(4) 0.2918(4) 0.8206(4) 0.0369(12) Uani 1 1 d . . . . .
H15A H 0.006687 0.234979 0.807114 0.055 Uiso 1 1 calc R U . . .
H15B H 0.033786 0.350099 0.840180 0.055 Uiso 1 1 calc R U . . .
H15C H 0.120604 0.299321 0.871006 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1063(4) 0.1876(4) 0.6973(4) 0.0341(12) Uani 1 1 d . . . . .
H16A H 0.106869 0.176662 0.636517 0.051 Uiso 1 1 calc R U . . .
H16B H 0.059760 0.131587 0.690002 0.051 Uiso 1 1 calc R U . . .
H16C H 0.173975 0.195983 0.742335 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4507(3) 0.3755(3) 0.7345(3) 0.0174(8) Uani 1 1 d . . . . .
C18 C 0.4837(3) 0.2823(3) 0.7187(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H 0.557099 0.300170 0.759675 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4281(4) 0.2178(3) 0.7471(4) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.441060 0.253422 0.813081 0.047 Uiso 1 1 calc R U . . .
H19B H 0.451732 0.159192 0.738879 0.047 Uiso 1 1 calc R U . . .
H19C H 0.355890 0.199387 0.707717 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4678(4) 0.2298(4) 0.6169(4) 0.0329(11) Uani 1 1 d . . . . .
H20A H 0.395841 0.208949 0.575637 0.049 Uiso 1 1 calc R U . . .
H20B H 0.494216 0.172793 0.608956 0.049 Uiso 1 1 calc R U . . .
H20C H 0.503021 0.273895 0.600617 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6131(4) 0.7910(3) 0.6388(3) 0.0267(10) Uani 1 1 d . . . . .
H21A H 0.679169 0.825953 0.693053 0.032 Uiso 1 1 calc R U . . .
H21B H 0.619704 0.789474 0.581876 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5819(4) 0.6893(3) 0.6275(3) 0.0266(10) Uani 1 1 d . . . . .
H22A H 0.531600 0.647671 0.562434 0.032 Uiso 1 1 calc R U . . .
H22B H 0.640863 0.662609 0.639305 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4406(4) 0.8031(4) 0.5655(3) 0.0308(11) Uani 1 1 d . . . . .
H23A H 0.437408 0.846925 0.534011 0.037 Uiso 1 1 calc R U . . .
H23B H 0.438566 0.738266 0.521911 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3535(4) 0.7956(4) 0.5905(3) 0.0272(10) Uani 1 1 d . . . . .
H24A H 0.346781 0.861181 0.622497 0.033 Uiso 1 1 calc R U . . .
H24B H 0.290646 0.757821 0.533041 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5760(4) 0.9499(3) 0.6927(3) 0.0263(10) Uani 1 1 d . . . . .
H25A H 0.630178 0.972873 0.756537 0.032 Uiso 1 1 calc R U . . .
H25B H 0.521495 0.979950 0.699327 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6174(4) 0.9877(4) 0.6361(4) 0.0353(12) Uani 1 1 d . . . . .
H26A H 0.664808 0.951429 0.620385 0.042 Uiso 1 1 calc R U . . .
H26B H 0.561583 0.976975 0.576666 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6714(4) 1.0962(4) 0.6926(4) 0.0323(11) Uani 1 1 d . . . . .
H27A H 0.680162 1.123097 0.649638 0.039 Uiso 1 1 calc R U . . .
H27B H 0.628810 1.129844 0.720004 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7721(5) 1.1169(5) 0.7699(5) 0.0578(18) Uani 1 1 d . . . . .
H28A H 0.763222 1.101230 0.818621 0.087 Uiso 1 1 calc R U . . .
H28B H 0.807396 1.185866 0.797074 0.087 Uiso 1 1 calc R U . . .
H28C H 0.811654 1.077135 0.744614 0.087 Uiso 1 1 calc R U . . .
C29 C 0.3078(3) 0.7145(3) 1.0109(3) 0.0217(9) Uani 1 1 d . . . . .
H29A H 0.354938 0.739010 1.077732 0.026 Uiso 1 1 calc R U . . .
H29B H 0.246605 0.736511 1.007757 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3560(3) 0.7530(3) 0.9605(3) 0.0219(9) Uani 1 1 d . . . . .
H30A H 0.356689 0.822047 0.976823 0.026 Uiso 1 1 calc R U . . .
H30B H 0.426195 0.748608 0.979266 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3750(3) 0.5698(3) 0.9847(3) 0.0208(9) Uani 1 1 d . . . . .
H31A H 0.382231 0.544338 1.032216 0.025 Uiso 1 1 calc R U . . .
H31B H 0.434873 0.624520 1.010295 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3678(3) 0.4900(3) 0.8950(3) 0.0202(9) Uani 1 1 d . . . . .
H32A H 0.433670 0.476287 0.903843 0.024 Uiso 1 1 calc R U . . .
H32B H 0.317890 0.429440 0.876246 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2085(3) 0.5614(3) 0.9921(3) 0.0232(9) Uani 1 1 d . . . . .
H33A H 0.197855 0.490040 0.964161 0.028 Uiso 1 1 calc R U . . .
H33B H 0.143305 0.574370 0.964205 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2394(4) 0.5969(4) 1.0970(3) 0.0300(11) Uani 1 1 d . . . . .
H34A H 0.297034 0.573067 1.123892 0.036 Uiso 1 1 calc R U . . .
H34B H 0.261169 0.668871 1.127621 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1534(5) 0.5617(5) 1.1169(4) 0.0478(15) Uani 1 1 d D . . . .
H35A H 0.137185 0.489884 1.091324 0.057 Uiso 0.534(14) 1 calc R U P C 1
H35B H 0.093657 0.578460 1.082408 0.057 Uiso 0.534(14) 1 calc R U P C 1
H35C H 0.177270 0.586777 1.185755 0.057 Uiso 0.466(14) 1 calc R U P C 2
H35D H 0.099002 0.591066 1.094520 0.057 Uiso 0.466(14) 1 calc R U P C 2
C36 C 0.1721(10) 0.6022(9) 1.2198(7) 0.052(4) Uani 0.534(14) 1 d D . P C 1
H36A H 0.112485 0.575102 1.225139 0.078 Uiso 0.534(14) 1 calc R U P C 1
H36B H 0.229767 0.584303 1.254677 0.078 Uiso 0.534(14) 1 calc R U P C 1
H36C H 0.186119 0.673122 1.245736 0.078 Uiso 0.534(14) 1 calc R U P C 1
C36' C 0.1105(10) 0.4566(8) 1.0754(9) 0.048(4) Uani 0.466(14) 1 d D . P C 2
H36D H 0.055969 0.442693 1.093044 0.072 Uiso 0.466(14) 1 calc R U P C 2
H36E H 0.084109 0.430500 1.006962 0.072 Uiso 0.466(14) 1 calc R U P C 2
H36F H 0.162659 0.426195 1.098524 0.072 Uiso 0.466(14) 1 calc R U P C 2
C37 C 0.1188(3) 0.4348(3) 0.5321(3) 0.0187(9) Uani 1 1 d . . . . .
H37A H 0.057640 0.384732 0.480052 0.022 Uiso 1 1 calc R U . . .
H37B H 0.136316 0.484674 0.511520 0.022 Uiso 1 1 calc R U . . .
C38 C 0.0981(3) 0.4817(3) 0.6176(3) 0.0183(9) Uani 1 1 d . . . . .
H38A H 0.055581 0.526021 0.608621 0.022 Uiso 1 1 calc R U . . .
H38B H 0.062720 0.431275 0.628328 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2797(3) 0.4162(3) 0.5217(3) 0.0194(9) Uani 1 1 d . . . . .
H39A H 0.245920 0.403258 0.454830 0.023 Uiso 1 1 calc R U . . .
H39B H 0.328685 0.377090 0.527974 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3331(3) 0.5228(3) 0.5807(3) 0.0198(9) Uani 1 1 d . . . . .
H40A H 0.393669 0.538913 0.570758 0.024 Uiso 1 1 calc R U . . .
H40B H 0.288273 0.562188 0.561990 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1648(3) 0.2806(3) 0.5145(3) 0.0196(9) Uani 1 1 d . . . . .
H41A H 0.113234 0.266416 0.536174 0.023 Uiso 1 1 calc R U . . .
H41B H 0.220653 0.254500 0.540907 0.023 Uiso 1 1 calc R U . . .
C42 C 0.1193(3) 0.2262(3) 0.4083(3) 0.0222(9) Uani 1 1 d . . . . .
H42A H 0.170522 0.236987 0.385082 0.027 Uiso 1 1 calc R U . . .
H42B H 0.062976 0.250878 0.380181 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0813(4) 0.1173(3) 0.3792(3) 0.0323(11) Uani 1 1 d . . . . .
H43A H 0.139076 0.092296 0.403282 0.039 Uiso 1 1 calc R U . . .
H43B H 0.035620 0.107985 0.408323 0.039 Uiso 1 1 calc R U . . .
C44 C 0.0261(5) 0.0593(4) 0.2734(4) 0.0460(15) Uani 1 1 d . . . . .
H44A H -0.030644 0.084405 0.249137 0.069 Uiso 1 1 calc R U . . .
H44B H 0.001276 -0.009236 0.258353 0.069 Uiso 1 1 calc R U . . .
H44C H 0.072109 0.065425 0.244543 0.069 Uiso 1 1 calc R U . . .
C45 C 0.8794(8) 0.4264(8) 0.6709(7) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.950080 0.450406 0.716045 0.141 Uiso 1 1 calc R U . . .
H45B H 0.840871 0.467389 0.696526 0.141 Uiso 1 1 calc R U . . .
H45C H 0.873698 0.428483 0.611974 0.141 Uiso 1 1 calc R U . . .
C46 C 0.8397(7) 0.3262(7) 0.6533(6) 0.087(3) Uani 1 1 d . . . . .
C47 C 0.8487(6) 0.0426(5) 0.4805(6) 0.082(3) Uani 1 1 d . . . . .
H47A H 0.861021 -0.018333 0.446345 0.123 Uiso 1 1 calc R U . . .
H47B H 0.895856 0.070592 0.546886 0.123 Uiso 1 1 calc R U . . .
H47C H 0.858256 0.088487 0.454069 0.123 Uiso 1 1 calc R U . . .
C48 C 0.7480(6) 0.0239(4) 0.4721(4) 0.0489(17) Uani 1 1 d . . . . .
O1 O 0.4638(2) 0.7408(2) 0.80998(19) 0.0160(6) Uani 1 1 d . . . . .
H1 H 0.478661 0.786268 0.872036 0.019 Uiso 1 1 d R U . . .
O2 O 0.6812(2) 0.7520(2) 0.8801(2) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.6383(2) 0.8696(2) 0.8368(2) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.4735(2) 0.9225(2) 0.7985(2) 0.0190(6) Uani 1 1 d . . . . .
O5 O 0.3433(2) 0.8710(2) 0.8255(2) 0.0199(6) Uani 1 1 d . . . . .
O6 O 0.1187(2) 0.7008(2) 0.7404(2) 0.0232(7) Uani 1 1 d . . . . .
O7 O 0.1137(2) 0.6242(2) 0.8314(2) 0.0211(6) Uani 1 1 d . . . . .
O8 O 0.1414(2) 0.4502(2) 0.8000(2) 0.0201(6) Uani 1 1 d . . . . .
O9 O 0.1952(2) 0.3541(2) 0.7007(2) 0.0202(6) Uani 1 1 d . . . . .
O10 O 0.3582(2) 0.3618(2) 0.6836(2) 0.0213(7) Uani 1 1 d . . . . .
O11 O 0.5113(2) 0.4553(2) 0.7926(2) 0.0191(6) Uani 1 1 d . . . . .
O12 O 0.5403(2) 0.6881(2) 0.69102(19) 0.0190(6) Uani 1 1 d . . . . .
O13 O 0.3709(2) 0.7484(2) 0.6506(2) 0.0200(6) Uani 1 1 d . . . . .
O14 O 0.2997(2) 0.6965(2) 0.8627(2) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.3371(2) 0.5265(2) 0.8257(2) 0.0186(6) Uani 1 1 d . . . . .
O16 O 0.1941(2) 0.5352(2) 0.69663(19) 0.0168(6) Uani 1 1 d . . . . .
O17 O 0.3614(2) 0.5450(2) 0.6783(2) 0.0189(6) Uani 1 1 d . . . . .
O18 O 0.5286(2) 0.4748(2) 0.6333(2) 0.0226(7) Uani 1 1 d . . . . .
O19 O 0.6782(2) 0.5569(2) 0.7391(2) 0.0259(7) Uani 1 1 d . . . . .
O20 O 0.6562(3) 0.4480(3) 0.6030(2) 0.0373(9) Uani 1 1 d . . . . .
O21 O 0.6776(2) 0.6096(2) 0.9417(2) 0.0255(7) Uani 1 1 d . . . . .
O22 O 0.5554(2) 0.6720(2) 0.9495(2) 0.0236(7) Uani 1 1 d . . . . .
O23 O 0.6857(3) 0.7033(2) 1.0783(2) 0.0310(8) Uani 1 1 d . . . . .
O24 O 0.1435(2) 0.6459(2) 0.5592(2) 0.0223(7) Uani 1 1 d . . . . .
O25 O 0.1811(2) 0.8010(2) 0.6447(2) 0.0223(7) Uani 1 1 d . . . . .
O26 O 0.0669(2) 0.7368(2) 0.5003(2) 0.0289(7) Uani 1 1 d . . . . .
N1 N 0.5362(3) 0.8426(3) 0.6539(3) 0.0207(8) Uani 1 1 d . . . . .
N2 N 0.2812(3) 0.6056(3) 0.9642(2) 0.0187(7) Uani 1 1 d . . . . .
N3 N 0.2040(3) 0.3887(2) 0.5543(2) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.6219(3) 0.4910(3) 0.6565(3) 0.0232(8) Uani 1 1 d . . . . .
N5 N 0.6415(3) 0.6615(3) 0.9916(3) 0.0211(8) Uani 1 1 d . . . . .
N6 N 0.1292(3) 0.7292(3) 0.5670(3) 0.0200(8) Uani 1 1 d . . . . .
N7 N 0.8079(7) 0.2438(7) 0.6401(7) 0.119(3) Uani 1 1 d . . . . .
N8 N 0.6657(7) 0.0075(5) 0.4608(5) 0.073(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sm1 O12 2.340(3) . ?
Sm1 O2 2.391(3) . ?
Sm1 O11 2.391(3) . ?
Sm1 O1 2.425(3) . ?
Sm1 O22 2.484(3) . ?
Sm1 O17 2.489(3) . ?
Sm1 O19 2.511(3) . ?
Sm1 O18 2.582(3) . ?
Sm1 O21 2.659(3) . ?
Sm1 N5 2.975(4) . ?
Sm1 N4 2.979(4) . ?
Sm1 Co1 3.3747(9) . ?
Sm2 O14 2.282(3) . ?
Sm2 O13 2.333(3) . ?
Sm2 O5 2.344(3) . ?
Sm2 O1 2.465(3) . ?
Sm2 O6 2.485(3) . ?
Sm2 O16 2.555(3) . ?
Sm2 O24 2.556(3) . ?
Sm2 O25 2.587(3) . ?
Sm2 O17 2.820(3) . ?
Sm2 N6 2.993(4) . ?
Sm2 Co2 3.3244(10) . ?
Sm2 Co1 3.3508(12) . ?
Co1 O13 1.878(3) . ?
Co1 O12 1.885(3) . ?
Co1 O3 1.917(3) . ?
Co1 O1 1.921(3) . ?
Co1 O4 1.925(3) . ?
Co1 N1 1.979(4) . ?
Co2 O14 1.867(3) . ?
Co2 O15 1.889(3) . ?
Co2 O7 1.900(3) . ?
Co2 O8 1.916(3) . ?
Co2 O16 1.961(3) . ?
Co2 N2 1.965(4) . ?
Co2 Co3 2.8295(12) . ?
Co3 O10 1.892(3) . ?
Co3 O16 1.897(3) . ?
Co3 O9 1.910(3) . ?
Co3 O17 1.913(3) . ?
Co3 O15 1.918(3) . ?
Co3 N3 1.975(4) . ?
C1 O2 1.238(6) . ?
C1 O3 1.275(6) . ?
C1 C2 1.522(6) . ?
C2 C4' 1.446(15) . ?
C2 C4 1.467(9) . ?
C2 C3 1.520(7) . ?
C2 H2 1.0000 . ?
C2 H2' 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 . ?
C4' H4D 0.9800 . ?
C4' H4E 0.9800 . ?
C4' H4F 0.9800 . ?
C5 O5 1.252(5) . ?
C5 O4 1.278(5) . ?
C5 C6 1.525(6) . ?
C6 C7 1.518(6) . ?
C6 C8 1.523(6) . ?
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 O6 1.248(6) . ?
C9 O7 1.282(6) . ?
C9 C10 1.522(8) . ?
C9 C10' 1.528(14) . ?
C10 C11 1.481(10) . ?
C10 C12 1.485(10) . ?
C10 H10 1.0000 . ?
C10' C12' 1.485(15) . ?
C10' C11' 1.518(15) . ?
C10' H10' 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 O9 1.260(5) . ?
C13 O8 1.264(5) . ?
C13 C14 1.522(6) . ?
C14 C16 1.506(7) . ?
C14 C15 1.524(7) . ?
C14 H14 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 . ?
C17 O11 1.239(5) . ?
C17 O10 1.278(5) . ?
C17 C18 1.521(6) . ?
C18 C19 1.523(7) . ?
C18 C20 1.526(7) . ?
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 1.496(6) . ?
C21 C22 1.498(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O12 1.413(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.495(7) . ?
C23 N1 1.504(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O13 1.414(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.490(6) . ?
C25 C26 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.499(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.501(5) . ?
C29 C30 1.508(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O14 1.415(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.518(5) . ?
C31 C32 1.523(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O15 1.427(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N2 1.503(6) . ?
C33 C34 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36' 1.461(11) . ?
C35 C36 1.523(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 N3 1.510(5) . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O16 1.444(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.493(6) . ?
C39 C40 1.508(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O17 1.441(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N3 1.498(5) . ?
C41 C42 1.519(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.533(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.463(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N7 1.207(12) . ?
C47 C48 1.431(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N8 1.146(10) . ?
O1 H1 0.9521 . ?
O18 N4 1.262(5) . ?
O19 N4 1.279(5) . ?
O20 N4 1.214(5) . ?
O21 N5 1.246(5) . ?
O22 N5 1.280(5) . ?
O23 N5 1.240(5) . ?
O24 N6 1.283(5) . ?
O25 N6 1.259(5) . ?
O26 N6 1.231(5) . ?

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 Sm1 O2 73.84(11) . . ?
O12 Sm1 O11 145.58(10) . . ?
O2 Sm1 O11 132.81(10) . . ?
O12 Sm1 O1 65.16(10) . . ?
O2 Sm1 O1 76.12(10) . . ?
O11 Sm1 O1 133.68(10) . . ?
O12 Sm1 O22 130.57(10) . . ?
O2 Sm1 O22 72.96(11) . . ?
O11 Sm1 O22 82.95(11) . . ?
O1 Sm1 O22 72.02(10) . . ?
O12 Sm1 O17 80.98(10) . . ?
O2 Sm1 O17 144.38(10) . . ?
O11 Sm1 O17 81.13(10) . . ?
O1 Sm1 O17 70.55(10) . . ?
O22 Sm1 O17 107.29(10) . . ?
O12 Sm1 O19 80.09(11) . . ?
O2 Sm1 O19 77.19(11) . . ?
O11 Sm1 O19 85.44(11) . . ?
O1 Sm1 O19 140.76(10) . . ?
O22 Sm1 O19 125.57(10) . . ?
O17 Sm1 O19 123.05(10) . . ?
O12 Sm1 O18 75.54(10) . . ?
O2 Sm1 O18 122.34(11) . . ?
O11 Sm1 O18 71.24(10) . . ?
O1 Sm1 O18 129.56(10) . . ?
O22 Sm1 O18 153.89(10) . . ?
O17 Sm1 O18 73.26(10) . . ?
O19 Sm1 O18 50.08(10) . . ?
O12 Sm1 O21 136.53(10) . . ?
O2 Sm1 O21 65.38(11) . . ?
O11 Sm1 O21 68.06(11) . . ?
O1 Sm1 O21 116.09(10) . . ?
O22 Sm1 O21 49.44(10) . . ?
O17 Sm1 O21 142.26(10) . . ?
O19 Sm1 O21 76.94(10) . . ?
O18 Sm1 O21 114.11(10) . . ?
O12 Sm1 N5 136.03(10) . . ?
O2 Sm1 N5 63.75(11) . . ?
O11 Sm1 N5 77.20(11) . . ?
O1 Sm1 N5 92.86(10) . . ?
O22 Sm1 N5 25.10(10) . . ?
O17 Sm1 N5 129.09(10) . . ?
O19 Sm1 N5 100.52(11) . . ?
O18 Sm1 N5 137.51(10) . . ?
O21 Sm1 N5 24.74(10) . . ?
O12 Sm1 N4 75.83(11) . . ?
O2 Sm1 N4 99.75(11) . . ?
O11 Sm1 N4 77.85(11) . . ?
O1 Sm1 N4 140.46(10) . . ?
O22 Sm1 N4 145.33(10) . . ?
O17 Sm1 N4 98.00(10) . . ?
O19 Sm1 N4 25.14(10) . . ?
O18 Sm1 N4 24.96(10) . . ?
O21 Sm1 N4 96.31(10) . . ?
N5 Sm1 N4 121.04(10) . . ?
O12 Sm1 Co1 32.55(7) . . ?
O2 Sm1 Co1 65.09(8) . . ?
O11 Sm1 Co1 160.92(7) . . ?
O1 Sm1 Co1 33.93(7) . . ?
O22 Sm1 Co1 99.36(8) . . ?
O17 Sm1 Co1 80.11(8) . . ?
O19 Sm1 Co1 107.79(8) . . ?
O18 Sm1 Co1 106.32(7) . . ?
O21 Sm1 Co1 127.45(8) . . ?
N5 Sm1 Co1 112.55(8) . . ?
N4 Sm1 Co1 108.18(8) . . ?
O14 Sm2 O13 142.13(10) . . ?
O14 Sm2 O5 81.25(11) . . ?
O13 Sm2 O5 82.04(11) . . ?
O14 Sm2 O1 76.88(10) . . ?
O13 Sm2 O1 65.65(10) . . ?
O5 Sm2 O1 71.74(11) . . ?
O14 Sm2 O6 70.85(11) . . ?
O13 Sm2 O6 143.24(10) . . ?
O5 Sm2 O6 91.28(11) . . ?
O1 Sm2 O6 145.50(10) . . ?
O14 Sm2 O16 68.57(10) . . ?
O13 Sm2 O16 129.19(10) . . ?
O5 Sm2 O16 147.70(10) . . ?
O1 Sm2 O16 110.52(10) . . ?
O6 Sm2 O16 68.61(10) . . ?
O14 Sm2 O24 138.92(10) . . ?
O13 Sm2 O24 78.48(10) . . ?
O5 Sm2 O24 120.14(10) . . ?
O1 Sm2 O24 140.64(10) . . ?
O6 Sm2 O24 73.86(11) . . ?
O16 Sm2 O24 79.53(10) . . ?
O14 Sm2 O25 129.78(10) . . ?
O13 Sm2 O25 74.41(10) . . ?
O5 Sm2 O25 70.41(10) . . ?
O1 Sm2 O25 127.63(10) . . ?
O6 Sm2 O25 69.33(10) . . ?
O16 Sm2 O25 120.87(10) . . ?
O24 Sm2 O25 49.92(10) . . ?
O14 Sm2 O17 89.92(10) . . ?
O13 Sm2 O17 79.27(10) . . ?
O5 Sm2 O17 136.28(10) . . ?
O1 Sm2 O17 64.56(9) . . ?
O6 Sm2 O17 126.03(10) . . ?
O16 Sm2 O17 57.44(9) . . ?
O24 Sm2 O17 94.24(10) . . ?
O25 Sm2 O17 138.75(9) . . ?
O14 Sm2 N6 140.27(10) . . ?
O13 Sm2 N6 74.90(10) . . ?
O5 Sm2 N6 95.03(11) . . ?
O1 Sm2 N6 139.58(10) . . ?
O6 Sm2 N6 69.71(10) . . ?
O16 Sm2 N6 100.79(10) . . ?
O24 Sm2 N6 25.20(10) . . ?
O25 Sm2 N6 24.72(10) . . ?
O17 Sm2 N6 117.26(10) . . ?
O14 Sm2 Co2 32.66(8) . . ?
O13 Sm2 Co2 152.11(7) . . ?
O5 Sm2 Co2 112.59(8) . . ?
O1 Sm2 Co2 95.49(7) . . ?
O6 Sm2 Co2 62.87(7) . . ?
O16 Sm2 Co2 36.06(7) . . ?
O24 Sm2 Co2 110.61(8) . . ?
O25 Sm2 Co2 132.09(7) . . ?
O17 Sm2 Co2 73.89(6) . . ?
N6 Sm2 Co2 124.52(7) . . ?
O14 Sm2 Co1 109.45(8) . . ?
O13 Sm2 Co1 32.78(7) . . ?
O5 Sm2 Co1 66.89(8) . . ?
O1 Sm2 Co1 34.49(7) . . ?
O6 Sm2 Co1 157.41(7) . . ?
O16 Sm2 Co1 133.41(7) . . ?
O24 Sm2 Co1 111.24(8) . . ?
O25 Sm2 Co1 96.59(7) . . ?
O17 Sm2 Co1 76.28(7) . . ?
N6 Sm2 Co1 105.08(8) . . ?
Co2 Sm2 Co1 129.62(3) . . ?
O13 Co1 O12 92.16(13) . . ?
O13 Co1 O3 174.69(13) . . ?
O12 Co1 O3 92.58(13) . . ?
O13 Co1 O1 86.50(13) . . ?
O12 Co1 O1 84.84(13) . . ?
O3 Co1 O1 96.31(13) . . ?
O13 Co1 O4 90.46(13) . . ?
O12 Co1 O4 177.36(13) . . ?
O3 Co1 O4 84.79(13) . . ?
O1 Co1 O4 95.65(13) . . ?
O13 Co1 N1 87.63(14) . . ?
O12 Co1 N1 86.93(14) . . ?
O3 Co1 N1 90.23(15) . . ?
O1 Co1 N1 169.70(14) . . ?
O4 Co1 N1 92.86(14) . . ?
O13 Co1 Sm2 42.27(9) . . ?
O12 Co1 Sm2 99.47(10) . . ?
O3 Co1 Sm2 138.86(10) . . ?
O1 Co1 Sm2 46.61(9) . . ?
O4 Co1 Sm2 82.70(10) . . ?
N1 Co1 Sm2 129.34(11) . . ?
O13 Co1 Sm1 99.18(10) . . ?
O12 Co1 Sm1 41.91(9) . . ?
O3 Co1 Sm1 85.96(10) . . ?
O1 Co1 Sm1 44.81(9) . . ?
O4 Co1 Sm1 137.82(9) . . ?
N1 Co1 Sm1 128.26(11) . . ?
Sm2 Co1 Sm1 77.75(3) . . ?
O14 Co2 O15 88.42(13) . . ?
O14 Co2 O7 88.88(13) . . ?
O15 Co2 O7 176.94(13) . . ?
O14 Co2 O8 175.58(13) . . ?
O15 Co2 O8 95.53(13) . . ?
O7 Co2 O8 87.22(13) . . ?
O14 Co2 O16 91.11(13) . . ?
O15 Co2 O16 80.90(12) . . ?
O7 Co2 O16 97.73(13) . . ?
O8 Co2 O16 91.46(13) . . ?
O14 Co2 N2 86.55(14) . . ?
O15 Co2 N2 87.77(14) . . ?
O7 Co2 N2 93.49(14) . . ?
O8 Co2 N2 91.62(15) . . ?
O16 Co2 N2 168.50(14) . . ?
O14 Co2 Co3 102.79(10) . . ?
O15 Co2 Co3 42.39(9) . . ?
O7 Co2 Co3 137.15(10) . . ?
O8 Co2 Co3 81.50(10) . . ?
O16 Co2 Co3 41.94(9) . . ?
N2 Co2 Co3 127.84(11) . . ?
O14 Co2 Sm2 41.27(9) . . ?
O15 Co2 Sm2 86.37(9) . . ?
O7 Co2 Sm2 90.65(10) . . ?
O8 Co2 Sm2 140.80(9) . . ?
O16 Co2 Sm2 50.07(9) . . ?
N2 Co2 Sm2 127.57(11) . . ?
Co3 Co2 Sm2 73.77(2) . . ?
O10 Co3 O16 176.99(13) . . ?
O10 Co3 O9 83.03(13) . . ?
O16 Co3 O9 94.73(13) . . ?
O10 Co3 O17 96.35(14) . . ?
O16 Co3 O17 85.80(13) . . ?
O9 Co3 O17 177.60(12) . . ?
O10 Co3 O15 100.19(13) . . ?
O16 Co3 O15 81.83(13) . . ?
O9 Co3 O15 91.18(13) . . ?
O17 Co3 O15 91.21(13) . . ?
O10 Co3 N3 89.86(14) . . ?
O16 Co3 N3 88.12(14) . . ?
O9 Co3 N3 89.93(14) . . ?
O17 Co3 N3 87.75(14) . . ?
O15 Co3 N3 169.95(14) . . ?
O10 Co3 Co2 137.38(10) . . ?
O16 Co3 Co2 43.73(9) . . ?
O9 Co3 Co2 80.56(10) . . ?
O17 Co3 Co2 101.38(10) . . ?
O15 Co3 Co2 41.60(9) . . ?
N3 Co3 Co2 128.97(11) . . ?
O2 C1 O3 126.8(4) . . ?
O2 C1 C2 118.8(4) . . ?
O3 C1 C2 114.4(4) . . ?
C4' C2 C3 117.1(9) . . ?
C4 C2 C3 116.5(5) . . ?
C4' C2 C1 120.7(8) . . ?
C4 C2 C1 110.3(5) . . ?
C3 C2 C1 112.2(4) . . ?
C4 C2 H2 105.6 . . ?
C3 C2 H2 105.6 . . ?
C1 C2 H2 105.6 . . ?
C4' C2 H2' 100.6 . . ?
C3 C2 H2' 100.6 . . ?
C1 C2 H2' 100.6 . . ?
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 C4' H4D 109.5 . . ?
C2 C4' H4E 109.5 . . ?
H4D C4' H4E 109.5 . . ?
C2 C4' H4F 109.5 . . ?
H4D C4' H4F 109.5 . . ?
H4E C4' H4F 109.5 . . ?
O5 C5 O4 125.9(4) . . ?
O5 C5 C6 117.9(4) . . ?
O4 C5 C6 116.1(4) . . ?
C7 C6 C8 110.6(4) . . ?
C7 C6 C5 110.2(4) . . ?
C8 C6 C5 108.9(4) . . ?
C7 C6 H6 109.0 . . ?
C8 C6 H6 109.0 . . ?
C5 C6 H6 109.0 . . ?
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 . . ?
O6 C9 O7 126.4(4) . . ?
O6 C9 C10 116.0(5) . . ?
O7 C9 C10 117.4(5) . . ?
O6 C9 C10' 124.7(8) . . ?
O7 C9 C10' 107.6(9) . . ?
C11 C10 C12 114.1(8) . . ?
C11 C10 C9 109.6(6) . . ?
C12 C10 C9 110.8(6) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C12' C10' C11' 102.2(16) . . ?
C12' C10' C9 118.8(13) . . ?
C11' C10' C9 108.5(12) . . ?
C12' C10' H10' 108.9 . . ?
C11' C10' H10' 108.9 . . ?
C9 C10' H10' 108.9 . . ?
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' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 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 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O9 C13 O8 125.2(4) . . ?
O9 C13 C14 116.5(4) . . ?
O8 C13 C14 118.3(4) . . ?
C16 C14 C13 112.3(4) . . ?
C16 C14 C15 112.2(4) . . ?
C13 C14 C15 111.9(4) . . ?
C16 C14 H14 106.7 . . ?
C13 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
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 . . ?
O11 C17 O10 125.7(4) . . ?
O11 C17 C18 120.5(4) . . ?
O10 C17 C18 113.8(4) . . ?
C17 C18 C19 110.2(4) . . ?
C17 C18 C20 110.4(4) . . ?
C19 C18 C20 111.7(4) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
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 109.5(4) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O12 C22 C21 110.3(4) . . ?
O12 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O12 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 N1 108.8(4) . . ?
C24 C23 H23A 109.9 . . ?
N1 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O13 C24 C23 108.0(4) . . ?
O13 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O13 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N1 C25 C26 116.6(4) . . ?
N1 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N1 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 110.3(4) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 113.2(5) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
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 . . ?
N2 C29 C30 108.1(3) . . ?
N2 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
N2 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O14 C30 C29 108.2(3) . . ?
O14 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O14 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N2 C31 C32 109.8(3) . . ?
N2 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N2 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O15 C32 C31 105.5(3) . . ?
O15 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O15 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
N2 C33 C34 116.0(4) . . ?
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 . . ?
C35 C34 C33 111.3(4) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36' C35 C34 116.9(7) . . ?
C34 C35 C36 115.8(7) . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36' C35 H35C 108.1 . . ?
C34 C35 H35C 108.1 . . ?
C36' C35 H35D 108.1 . . ?
C34 C35 H35D 108.1 . . ?
H35C C35 H35D 107.3 . . ?
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 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N3 C37 C38 110.5(3) . . ?
N3 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O16 C38 C37 107.0(3) . . ?
O16 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O16 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
N3 C39 C40 108.6(3) . . ?
N3 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
N3 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O17 C40 C39 109.5(3) . . ?
O17 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O17 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
N3 C41 C42 116.1(4) . . ?
N3 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
N3 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 109.5(4) . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.4(4) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
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 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C45 179.1(12) . . ?
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 176.7(7) . . ?
Co1 O1 Sm1 101.25(12) . . ?
Co1 O1 Sm2 98.90(11) . . ?
Sm1 O1 Sm2 119.36(12) . . ?
Co1 O1 H1 111.6 . . ?
Sm1 O1 H1 119.5 . . ?
Sm2 O1 H1 104.3 . . ?
C1 O2 Sm1 135.3(3) . . ?
C1 O3 Co1 126.8(3) . . ?
C5 O4 Co1 128.5(3) . . ?
C5 O5 Sm2 129.8(3) . . ?
C9 O6 Sm2 133.0(3) . . ?
C9 O7 Co2 122.6(3) . . ?
C13 O8 Co2 125.3(3) . . ?
C13 O9 Co3 126.8(3) . . ?
C17 O10 Co3 128.8(3) . . ?
C17 O11 Sm1 132.2(3) . . ?
C22 O12 Co1 113.4(3) . . ?
C22 O12 Sm1 138.1(3) . . ?
Co1 O12 Sm1 105.54(13) . . ?
C24 O13 Co1 108.9(3) . . ?
C24 O13 Sm2 133.4(3) . . ?
Co1 O13 Sm2 104.95(13) . . ?
C30 O14 Co2 114.7(3) . . ?
C30 O14 Sm2 139.0(3) . . ?
Co2 O14 Sm2 106.07(13) . . ?
C32 O15 Co2 107.8(3) . . ?
C32 O15 Co3 126.3(3) . . ?
Co2 O15 Co3 96.01(13) . . ?
C38 O16 Co3 107.1(2) . . ?
C38 O16 Co2 126.7(3) . . ?
Co3 O16 Co2 94.33(13) . . ?
C38 O16 Sm2 119.8(2) . . ?
Co3 O16 Sm2 112.28(12) . . ?
Co2 O16 Sm2 93.87(11) . . ?
C40 O17 Co3 111.1(2) . . ?
C40 O17 Sm1 118.2(2) . . ?
Co3 O17 Sm1 118.31(14) . . ?
C40 O17 Sm2 98.5(2) . . ?
Co3 O17 Sm2 101.69(12) . . ?
Sm1 O17 Sm2 105.14(11) . . ?
N4 O18 Sm1 95.4(2) . . ?
N4 O19 Sm1 98.3(2) . . ?
N5 O21 Sm1 92.0(2) . . ?
N5 O22 Sm1 99.5(2) . . ?
N6 O24 Sm2 96.8(2) . . ?
N6 O25 Sm2 96.0(2) . . ?
C25 N1 C21 111.7(4) . . ?
C25 N1 C23 112.3(4) . . ?
C21 N1 C23 111.0(4) . . ?
C25 N1 Co1 112.4(3) . . ?
C21 N1 Co1 103.1(3) . . ?
C23 N1 Co1 105.9(3) . . ?
C29 N2 C33 111.2(3) . . ?
C29 N2 C31 110.9(3) . . ?
C33 N2 C31 111.6(3) . . ?
C29 N2 Co2 104.3(3) . . ?
C33 N2 Co2 112.6(3) . . ?
C31 N2 Co2 105.9(3) . . ?
C39 N3 C41 111.5(3) . . ?
C39 N3 C37 111.7(3) . . ?
C41 N3 C37 110.7(3) . . ?
C39 N3 Co3 103.0(2) . . ?
C41 N3 Co3 113.3(3) . . ?
C37 N3 Co3 106.2(2) . . ?
O20 N4 O18 122.0(4) . . ?
O20 N4 O19 121.9(4) . . ?
O18 N4 O19 116.1(3) . . ?
O20 N4 Sm1 176.1(3) . . ?
O18 N4 Sm1 59.6(2) . . ?
O19 N4 Sm1 56.5(2) . . ?
O23 N5 O21 122.9(4) . . ?
O23 N5 O22 119.9(4) . . ?
O21 N5 O22 117.2(3) . . ?
O23 N5 Sm1 166.4(3) . . ?
O21 N5 Sm1 63.3(2) . . ?
O22 N5 Sm1 55.4(2) . . ?
O26 N6 O25 122.4(4) . . ?
O26 N6 O24 120.4(4) . . ?
O25 N6 O24 117.3(3) . . ?
O26 N6 Sm2 178.3(3) . . ?
O25 N6 Sm2 59.3(2) . . ?
O24 N6 Sm2 57.99(19) . . ?

_refine_diff_density_max         2.043
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.158

# start Validation Reply Form
_vrf_PLAT420_sba-5_a             
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: This is no suitable acceptors close to the bridging OH.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SDA-241
_database_code_depnum_ccdc_archive 'CCDC 2239022'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H115 Co3 N8 O32.50 Yb3'
_chemical_formula_weight         2092.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.351(4)
_cell_length_b                   19.684(4)
_cell_length_c                   19.219(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90
_cell_volume                     7905(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3561
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      19.94

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             4184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.212
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80774
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.974
_diffrn_reflns_theta_max         24.532
_diffrn_reflns_theta_full        24.532
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13166
_reflns_number_gt                9458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0016P)²+70.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13166
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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 .

_refine_diff_density_max         1.127
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.178

# start Validation Reply Form
_vrf_PLAT420_SDA-241             
;
PROBLEM: D-H Bond Without Acceptor  O24      --H24E     .     Please Check 
RESPONSE: This hydrogen atom belongs to a water molecule coordinated to a metal centre. There is no suitable acceptor close to this H atom...
;
_vrf_PLAT430_SDA-241             
;
PROBLEM: Short Inter D...A Contact  O32      ..O33      .       2.76 Ang.  
RESPONSE: Some uncoordinated solvent water molecules were found to be disordered. H atoms of these water molecules have not been localized...
;
_vrf_PLAT976_SDA-241             
;
PROBLEM: Check Calcd Resid. Dens.  1.10Ang From O23     .      -1.62 eA-3  
RESPONSE: The high residual peak near O23 atom is related with poor difraction quality of avalaible crystals...
;
# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sd-244sb
_database_code_depnum_ccdc_archive 'CCDC 2239016'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H70 Co2 Ho2 N6 O20'
_chemical_formula_weight         1354.70

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.042(3)
_cell_length_b                   9.4368(19)
_cell_length_c                   19.407(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.00
_cell_volume                     2719.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1162
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      20.75

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14888
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         24.55
_reflns_number_total             4459
_reflns_number_gt                3308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4459
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.53419(2) 1.13382(4) 0.082193(17) 0.01802(14) Uani 1 1 d . . .
Co1 Co 0.65998(7) 0.88856(10) 0.02179(5) 0.0180(3) Uani 1 1 d . . .
C1 C 0.7500(5) 1.1592(8) 0.0625(4) 0.0210(18) Uani 1 1 d . . .
C2 C 0.8422(5) 1.2375(8) 0.0778(4) 0.0265(19) Uani 1 1 d . . .
H2 H 0.8374 1.3272 0.0501 0.032 Uiso 1 1 calc R . .
C3 C 0.9230(6) 1.1499(9) 0.0589(6) 0.043(3) Uani 1 1 d . . .
H3A H 0.9338 1.0678 0.0899 0.065 Uiso 1 1 calc R . .
H3B H 0.9770 1.2096 0.0644 0.065 Uiso 1 1 calc R . .
H3C H 0.9088 1.1176 0.0104 0.065 Uiso 1 1 calc R . .
C4 C 0.8579(6) 1.2772(9) 0.1568(4) 0.039(2) Uani 1 1 d . . .
H4A H 0.8056 1.3295 0.1678 0.059 Uiso 1 1 calc R . .
H4B H 0.9118 1.3365 0.1673 0.059 Uiso 1 1 calc R . .
H4C H 0.8661 1.1906 0.1850 0.059 Uiso 1 1 calc R . .
C5 C 0.3303(5) 1.1372(7) 0.1281(4) 0.0194(17) Uani 1 1 d . . .
C6 C 0.2718(6) 1.1607(9) 0.1851(4) 0.030(2) Uani 1 1 d . . .
H6 H 0.2912 1.0907 0.2233 0.036 Uiso 1 1 calc R . .
C7 C 0.1687(6) 1.1379(11) 0.1594(5) 0.052(3) Uani 1 1 d . . .
H7A H 0.1471 1.2084 0.1236 0.078 Uiso 1 1 calc R . .
H7B H 0.1359 1.1483 0.1988 0.078 Uiso 1 1 calc R . .
H7C H 0.1588 1.0425 0.1396 0.078 Uiso 1 1 calc R . .
C8 C 0.2924(7) 1.3135(10) 0.2162(5) 0.054(3) Uani 1 1 d . . .
H8A H 0.3575 1.3250 0.2299 0.082 Uiso 1 1 calc R . .
H8B H 0.2626 1.3260 0.2572 0.082 Uiso 1 1 calc R . .
H8C H 0.2698 1.3845 0.1809 0.082 Uiso 1 1 calc R . .
C9 C 0.7128(5) 0.7295(8) 0.1469(4) 0.0233(18) Uani 1 1 d . . .
H9A H 0.7661 0.6997 0.1805 0.028 Uiso 1 1 calc R . .
H9B H 0.6638 0.6605 0.1489 0.028 Uiso 1 1 calc R . .
C10 C 0.6825(5) 0.8804(8) 0.1652(4) 0.0250(19) Uani 1 1 d . . .
H10A H 0.6567 0.8781 0.2091 0.030 Uiso 1 1 calc R . .
H10B H 0.7345 0.9460 0.1715 0.030 Uiso 1 1 calc R . .
C11 C 0.7060(5) 0.6007(7) 0.0314(4) 0.0226(18) Uani 1 1 d . . .
H11A H 0.7261 0.5161 0.0598 0.027 Uiso 1 1 calc R . .
H11B H 0.7332 0.5974 -0.0118 0.027 Uiso 1 1 calc R . .
C12 C 0.6015(5) 0.6018(7) 0.0128(4) 0.0263(19) Uani 1 1 d . . .
H12A H 0.5823 0.5380 -0.0273 0.032 Uiso 1 1 calc R . .
H12B H 0.5749 0.5664 0.0531 0.032 Uiso 1 1 calc R . .
C13 C 0.8368(5) 0.7629(7) 0.0749(4) 0.0220(18) Uani 1 1 d . . .
H13A H 0.8545 0.8450 0.1059 0.026 Uiso 1 1 calc R . .
H13B H 0.8470 0.7896 0.0274 0.026 Uiso 1 1 calc R . .
C14 C 0.9004(5) 0.6357(8) 0.1006(5) 0.031(2) Uani 1 1 d . . .
H14A H 0.8851 0.5984 0.1450 0.037 Uiso 1 1 calc R . .
H14B H 0.8914 0.5586 0.0656 0.037 Uiso 1 1 calc R . .
C15 C 1.0000(6) 0.6842(9) 0.1118(5) 0.036(2) Uani 1 1 d . . .
H15A H 1.0092 0.7560 0.1494 0.043 Uiso 1 1 calc R . .
H15B H 1.0127 0.7301 0.0685 0.043 Uiso 1 1 calc R . .
C16 C 1.0695(6) 0.5590(9) 0.1315(6) 0.053(3) Uani 1 1 d . . .
H16A H 1.0614 0.5189 0.1767 0.079 Uiso 1 1 calc R . .
H16B H 1.1310 0.5954 0.1345 0.079 Uiso 1 1 calc R . .
H16C H 1.0590 0.4852 0.0956 0.079 Uiso 1 1 calc R . .
C17 C 0.4596(6) 0.7174(10) 0.1734(5) 0.039(2) Uani 1 1 d . . .
H17A H 0.5008 0.7579 0.1442 0.059 Uiso 1 1 calc R . .
H17B H 0.4785 0.6205 0.1867 0.059 Uiso 1 1 calc R . .
H17C H 0.4609 0.7752 0.2154 0.059 Uiso 1 1 calc R . .
C18 C 0.3679(7) 0.7151(9) 0.1340(5) 0.037(2) Uani 1 1 d . . .
N1 N 0.7361(4) 0.7362(6) 0.0727(3) 0.0219(15) Uani 1 1 d . . .
N2 N 0.5794(4) 1.3245(7) 0.2013(4) 0.0270(16) Uani 1 1 d . . .
N3 N 0.2971(6) 0.7190(11) 0.1014(5) 0.071(3) Uani 1 1 d . . .
O1 O 0.5755(3) 1.0315(5) -0.0228(2) 0.0196(12) Uani 1 1 d . . .
H1 H 0.6046 1.0924 -0.0405 0.024 Uiso 1 1 d R . .
O2 O 0.6801(4) 1.2242(5) 0.0728(3) 0.0246(13) Uani 1 1 d . . .
O3 O 0.7551(3) 1.0276(5) 0.0432(3) 0.0194(12) Uani 1 1 d . . .
O4 O 0.4147(3) 1.1133(5) 0.1474(3) 0.0246(12) Uani 1 1 d . . .
O5 O 0.2887(3) 1.1461(5) 0.0636(3) 0.0221(12) Uani 1 1 d . . .
O6 O 0.6154(3) 0.9270(5) 0.1080(2) 0.0212(12) Uani 1 1 d . . .
O7 O 0.5694(3) 0.7457(5) -0.0047(3) 0.0212(12) Uani 1 1 d . . .
O8 O 0.6024(4) 1.1924(5) 0.2060(3) 0.0272(13) Uani 1 1 d . . .
O9 O 0.5369(3) 1.3676(5) 0.1405(3) 0.0240(12) Uani 1 1 d . . .
O10 O 0.5963(4) 1.4086(6) 0.2516(3) 0.0410(16) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Ho1 O7 2.289(5) 3_675 ?
Ho1 O6 2.315(5) . ?
Ho1 O4 2.364(5) . ?
Ho1 O2 2.389(5) . ?
Ho1 O1 2.422(5) . ?
Ho1 O1 2.425(5) 3_675 ?
Ho1 O9 2.477(5) . ?
Ho1 O8 2.519(5) . ?
Ho1 N2 2.923(7) . ?
Ho1 Co1 3.2822(15) 3_675 ?
Ho1 Co1 3.3191(12) . ?
Co1 O7 1.928(5) . ?
Co1 O6 1.934(5) . ?
Co1 O3 1.937(5) . ?
Co1 O1 1.958(5) . ?
Co1 O5 1.964(5) 3_675 ?
Co1 N1 1.999(6) . ?
Co1 Ho1 3.2822(15) 3_675 ?
C1 O2 1.260(9) . ?
C1 O3 1.304(8) . ?
C1 C2 1.557(11) . ?
C2 C4 1.559(11) . ?
C2 C3 1.561(11) . ?
C2 H2 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 O4 1.285(9) . ?
C5 O5 1.309(9) . ?
C5 C6 1.537(10) . ?
C6 C7 1.566(12) . ?
C6 C8 1.575(11) . ?
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 N1 1.536(9) . ?
C9 C10 1.553(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.445(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.539(9) . ?
C11 C12 1.556(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O7 1.463(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.530(9) . ?
C13 C14 1.567(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.550(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.583(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.468(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.149(12) . ?
N2 O10 1.253(8) . ?
N2 O8 1.293(8) . ?
N2 O9 1.313(8) . ?
O1 Ho1 2.425(5) 3_675 ?
O1 H1 0.8293 . ?
O5 Co1 1.964(5) 3_675 ?
O7 Ho1 2.289(5) 3_675 ?

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
O7 Ho1 O6 147.36(17) 3_675 . ?
O7 Ho1 O4 84.02(18) 3_675 . ?
O6 Ho1 O4 103.60(17) . . ?
O7 Ho1 O2 108.10(18) 3_675 . ?
O6 Ho1 O2 81.81(17) . . ?
O4 Ho1 O2 148.85(17) . . ?
O7 Ho1 O1 83.37(16) 3_675 . ?
O6 Ho1 O1 69.45(16) . . ?
O4 Ho1 O1 137.35(16) . . ?
O2 Ho1 O1 73.55(16) . . ?
O7 Ho1 O1 70.52(16) 3_675 3_675 ?
O6 Ho1 O1 81.74(16) . 3_675 ?
O4 Ho1 O1 71.60(16) . 3_675 ?
O2 Ho1 O1 139.23(16) . 3_675 ?
O1 Ho1 O1 65.77(19) . 3_675 ?
O7 Ho1 O9 79.51(16) 3_675 . ?
O6 Ho1 O9 133.00(17) . . ?
O4 Ho1 O9 77.70(17) . . ?
O2 Ho1 O9 76.59(17) . . ?
O1 Ho1 O9 138.72(17) . . ?
O1 Ho1 O9 138.68(16) 3_675 . ?
O7 Ho1 O8 130.47(17) 3_675 . ?
O6 Ho1 O8 81.81(17) . . ?
O4 Ho1 O8 74.75(17) . . ?
O2 Ho1 O8 75.76(18) . . ?
O1 Ho1 O8 140.29(16) . . ?
O1 Ho1 O8 137.56(16) 3_675 . ?
O9 Ho1 O8 52.69(16) . . ?
O7 Ho1 N2 105.19(18) 3_675 . ?
O6 Ho1 N2 107.42(18) . . ?
O4 Ho1 N2 74.26(18) . . ?
O2 Ho1 N2 74.87(18) . . ?
O1 Ho1 N2 148.38(17) . . ?
O1 Ho1 N2 145.85(17) 3_675 . ?
O9 Ho1 N2 26.52(16) . . ?
O8 Ho1 N2 26.16(16) . . ?
O7 Ho1 Co1 35.08(12) 3_675 3_675 ?
O6 Ho1 Co1 117.80(12) . 3_675 ?
O4 Ho1 Co1 69.25(12) . 3_675 ?
O2 Ho1 Co1 135.64(13) . 3_675 ?
O1 Ho1 Co1 77.26(11) . 3_675 ?
O1 Ho1 Co1 36.35(11) 3_675 3_675 ?
O9 Ho1 Co1 106.68(12) . 3_675 ?
O8 Ho1 Co1 142.02(13) . 3_675 ?
N2 Ho1 Co1 126.75(13) . 3_675 ?
O7 Ho1 Co1 118.78(12) 3_675 . ?
O6 Ho1 Co1 34.68(12) . . ?
O4 Ho1 Co1 131.03(12) . . ?
O2 Ho1 Co1 68.88(12) . . ?
O1 Ho1 Co1 35.74(11) . . ?
O1 Ho1 Co1 76.48(11) 3_675 . ?
O9 Ho1 Co1 144.44(12) . . ?
O8 Ho1 Co1 108.74(12) . . ?
N2 Ho1 Co1 129.38(13) . . ?
Co1 Ho1 Co1 103.86(3) 3_675 . ?
O7 Co1 O6 92.0(2) . . ?
O7 Co1 O3 176.0(2) . . ?
O6 Co1 O3 91.9(2) . . ?
O7 Co1 O1 89.0(2) . . ?
O6 Co1 O1 87.9(2) . . ?
O3 Co1 O1 91.9(2) . . ?
O7 Co1 O5 90.8(2) . 3_675 ?
O6 Co1 O5 177.0(2) . 3_675 ?
O3 Co1 O5 85.3(2) . 3_675 ?
O1 Co1 O5 93.2(2) . 3_675 ?
O7 Co1 N1 87.4(2) . . ?
O6 Co1 N1 87.5(2) . . ?
O3 Co1 N1 92.0(2) . . ?
O1 Co1 N1 174.0(2) . . ?
O5 Co1 N1 91.5(2) 3_675 . ?
O7 Co1 Ho1 43.02(15) . 3_675 ?
O6 Co1 Ho1 98.47(15) . 3_675 ?
O3 Co1 Ho1 136.90(15) . 3_675 ?
O1 Co1 Ho1 47.24(14) . 3_675 ?
O5 Co1 Ho1 84.32(15) 3_675 3_675 ?
N1 Co1 Ho1 129.91(18) . 3_675 ?
O7 Co1 Ho1 99.42(15) . . ?
O6 Co1 Ho1 42.95(14) . . ?
O3 Co1 Ho1 84.01(15) . . ?
O1 Co1 Ho1 46.28(14) . . ?
O5 Co1 Ho1 137.45(15) 3_675 . ?
N1 Co1 Ho1 129.84(18) . . ?
Ho1 Co1 Ho1 76.14(3) 3_675 . ?
O2 C1 O3 126.8(7) . . ?
O2 C1 C2 118.6(6) . . ?
O3 C1 C2 114.5(7) . . ?
C1 C2 C4 107.0(7) . . ?
C1 C2 C3 114.0(6) . . ?
C4 C2 C3 110.9(7) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
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 . . ?
O4 C5 O5 126.1(7) . . ?
O4 C5 C6 117.9(6) . . ?
O5 C5 C6 115.9(7) . . ?
C5 C6 C7 113.7(7) . . ?
C5 C6 C8 107.9(7) . . ?
C7 C6 C8 111.9(7) . . ?
C5 C6 H6 107.7 . . ?
C7 C6 H6 107.7 . . ?
C8 C6 H6 107.7 . . ?
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 . . ?
N1 C9 C10 107.2(6) . . ?
N1 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
N1 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O6 C10 C9 107.3(6) . . ?
O6 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
O6 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N1 C11 C12 108.5(6) . . ?
N1 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O7 C12 C11 110.1(6) . . ?
O7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 C14 115.7(6) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 110.2(6) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 113.6(7) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C17 176.7(10) . . ?
C13 N1 C9 110.7(6) . . ?
C13 N1 C11 111.0(6) . . ?
C9 N1 C11 111.3(6) . . ?
C13 N1 Co1 112.5(4) . . ?
C9 N1 Co1 107.2(4) . . ?
C11 N1 Co1 104.0(4) . . ?
O10 N2 O8 122.5(7) . . ?
O10 N2 O9 120.9(6) . . ?
O8 N2 O9 116.6(6) . . ?
O10 N2 Ho1 178.0(5) . . ?
O8 N2 Ho1 59.2(3) . . ?
O9 N2 Ho1 57.4(3) . . ?
Co1 O1 Ho1 97.97(19) . . ?
Co1 O1 Ho1 96.40(19) . 3_675 ?
Ho1 O1 Ho1 114.23(19) . 3_675 ?
Co1 O1 H1 108.2 . . ?
Ho1 O1 H1 107.2 . . ?
Ho1 O1 H1 127.8 3_675 . ?
C1 O2 Ho1 129.7(5) . . ?
C1 O3 Co1 129.2(5) . . ?
C5 O4 Ho1 129.0(4) . . ?
C5 O5 Co1 127.1(5) . 3_675 ?
C10 O6 Co1 108.2(4) . . ?
C10 O6 Ho1 134.7(4) . . ?
Co1 O6 Ho1 102.4(2) . . ?
C12 O7 Co1 113.2(4) . . ?
C12 O7 Ho1 141.2(4) . 3_675 ?
Co1 O7 Ho1 101.9(2) . 3_675 ?
N2 O8 Ho1 94.6(4) . . ?
N2 O9 Ho1 96.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.55
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.171
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_V_5101_SD137
_database_code_depnum_ccdc_archive 'CCDC 2239017'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H70 Co2 Er2 N6 O20'
_chemical_formula_weight         1359.36

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8137(4)
_cell_length_b                   9.4719(3)
_cell_length_c                   19.6397(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.451(2)
_cell_angle_gamma                90
_cell_volume                     2710.00(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3323
_cell_measurement_theta_min      3.4740
_cell_measurement_theta_max      29.0790

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.738
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            10454
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4742
_reflns_number_gt                3715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     341
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.52950(2) 0.36414(3) 0.07771(2) 0.03754(11) Uani 1 1 d . . . . .
Co1 Co 0.66002(5) 0.60407(8) 0.03062(4) 0.0346(2) Uani 1 1 d . . . . .
C1 C 0.7457(4) 0.3355(7) 0.0661(3) 0.0438(16) Uani 1 1 d . . . . .
C2 C 0.8351(4) 0.2535(7) 0.0807(4) 0.0536(18) Uani 1 1 d D . . . .
H2 H 0.825376 0.161517 0.057666 0.064 Uiso 0.59(3) 1 calc R U P A 1
H2' H 0.819570 0.152819 0.078108 0.064 Uiso 0.41(3) 1 calc R U P A 2
C3 C 0.9141(10) 0.327(2) 0.0558(13) 0.103(5) Uani 0.59(3) 1 d D U P A 1
H3A H 0.899408 0.339579 0.006526 0.154 Uiso 0.59(3) 1 calc R U P A 1
H3B H 0.924100 0.418002 0.077769 0.154 Uiso 0.59(3) 1 calc R U P A 1
H3C H 0.968655 0.271242 0.067450 0.154 Uiso 0.59(3) 1 calc R U P A 1
C4 C 0.8528(15) 0.230(3) 0.1578(6) 0.101(5) Uani 0.59(3) 1 d D U P A 1
H4A H 0.801025 0.183447 0.170816 0.152 Uiso 0.59(3) 1 calc R U P A 1
H4B H 0.906615 0.172943 0.170724 0.152 Uiso 0.59(3) 1 calc R U P A 1
H4C H 0.862060 0.319703 0.181043 0.152 Uiso 0.59(3) 1 calc R U P A 1
C3' C 0.8922(17) 0.284(4) 0.0253(14) 0.101(6) Uani 0.41(3) 1 d D U P A 2
H3'1 H 0.855922 0.265852 -0.019611 0.152 Uiso 0.41(3) 1 calc R U P A 2
H3'2 H 0.911481 0.380413 0.028246 0.152 Uiso 0.41(3) 1 calc R U P A 2
H3'3 H 0.945138 0.223214 0.032210 0.152 Uiso 0.41(3) 1 calc R U P A 2
C4' C 0.8915(19) 0.281(4) 0.1515(11) 0.103(5) Uani 0.41(3) 1 d D U P A 2
H4'1 H 0.855050 0.261802 0.186229 0.155 Uiso 0.41(3) 1 calc R U P A 2
H4'2 H 0.944438 0.220642 0.158695 0.155 Uiso 0.41(3) 1 calc R U P A 2
H4'3 H 0.910781 0.377841 0.154731 0.155 Uiso 0.41(3) 1 calc R U P A 2
C5 C 0.6776(4) 0.6429(6) -0.1111(3) 0.0479(16) Uani 1 1 d . . . . .
C6 C 0.7397(5) 0.6619(11) -0.1636(4) 0.089(3) Uani 1 1 d D . . . .
H6 H 0.705136 0.667059 -0.211109 0.107 Uiso 0.235(14) 1 calc R U P B 1
H6' H 0.719006 0.593574 -0.200667 0.107 Uiso 0.765(14) 1 calc R U P B 2
C7 C 0.806(3) 0.539(4) -0.154(3) 0.152(9) Uani 0.235(14) 1 d D U P B 1
H7A H 0.773375 0.452096 -0.164751 0.227 Uiso 0.235(14) 1 calc R U P B 1
H7B H 0.850614 0.550140 -0.183392 0.227 Uiso 0.235(14) 1 calc R U P B 1
H7C H 0.837530 0.535923 -0.106249 0.227 Uiso 0.235(14) 1 calc R U P B 1
C8 C 0.799(3) 0.788(4) -0.145(3) 0.151(7) Uani 0.235(14) 1 d D U P B 1
H8A H 0.838352 0.800660 -0.178119 0.227 Uiso 0.235(14) 1 calc R U P B 1
H8B H 0.760894 0.870389 -0.144677 0.227 Uiso 0.235(14) 1 calc R U P B 1
H8C H 0.835407 0.775252 -0.099676 0.227 Uiso 0.235(14) 1 calc R U P B 1
C7' C 0.8382(8) 0.629(2) -0.1368(9) 0.150(6) Uani 0.765(14) 1 d D U P B 2
H7'1 H 0.873177 0.643776 -0.172848 0.224 Uiso 0.765(14) 1 calc R U P B 2
H7'2 H 0.860917 0.690499 -0.098492 0.224 Uiso 0.765(14) 1 calc R U P B 2
H7'3 H 0.844076 0.532857 -0.121658 0.224 Uiso 0.765(14) 1 calc R U P B 2
C8' C 0.7207(10) 0.8067(16) -0.1956(8) 0.154(6) Uani 0.765(14) 1 d D U P B 2
H8'1 H 0.655824 0.817830 -0.211345 0.231 Uiso 0.765(14) 1 calc R U P B 2
H8'2 H 0.742232 0.877696 -0.161709 0.231 Uiso 0.765(14) 1 calc R U P B 2
H8'3 H 0.751888 0.816295 -0.234167 0.231 Uiso 0.765(14) 1 calc R U P B 2
C9 C 0.7090(4) 0.7466(7) 0.1564(3) 0.0590(19) Uani 1 1 d . . . . .
H9A H 0.661207 0.815397 0.159024 0.071 Uiso 1 1 calc R U . . .
H9B H 0.762111 0.770336 0.191093 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6757(4) 0.6016(6) 0.1698(3) 0.0507(17) Uani 1 1 d . . . . .
H10A H 0.726684 0.535861 0.177972 0.061 Uiso 1 1 calc R U . . .
H10B H 0.646677 0.602445 0.210317 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7025(4) 0.8837(6) 0.0488(4) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.732208 0.893893 0.008916 0.069 Uiso 1 1 calc R U . . .
H11B H 0.719730 0.963835 0.079133 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3993(4) 0.1182(6) -0.0256(4) 0.0548(19) Uani 1 1 d . . . . .
H12A H 0.416342 0.052634 0.012547 0.066 Uiso 1 1 calc R U . . .
H12B H 0.428924 0.088083 -0.063293 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8348(3) 0.7271(7) 0.0899(4) 0.0563(18) Uani 1 1 d . . . . .
H13A H 0.845458 0.706090 0.043694 0.068 Uiso 1 1 calc R U . . .
H13B H 0.852867 0.644546 0.118380 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8970(4) 0.8494(7) 0.1188(4) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.886453 0.928886 0.087178 0.072 Uiso 1 1 calc R U . . .
H14B H 0.882716 0.878904 0.162903 0.072 Uiso 1 1 calc R U . . .
C15 C 0.9965(4) 0.8043(9) 0.1282(5) 0.089(3) Uani 1 1 d . . . . .
H15A H 1.007089 0.728601 0.161933 0.106 Uiso 1 1 calc R U . . .
H15B H 1.008662 0.767786 0.084614 0.106 Uiso 1 1 calc R U . . .
C16 C 1.0612(5) 0.9215(10) 0.1515(7) 0.149(5) Uani 1 1 d . . . . .
H16A H 1.057950 0.990114 0.115192 0.223 Uiso 1 1 calc R U . . .
H16B H 1.122587 0.884970 0.162783 0.223 Uiso 1 1 calc R U . . .
H16C H 1.045090 0.965264 0.191771 0.223 Uiso 1 1 calc R U . . .
O1 O 0.4250(2) 0.5307(4) 0.01950(18) 0.0362(9) Uani 1 1 d . . . . .
H1 H 0.384132 0.566836 0.038893 0.043 Uiso 1 1 d R U . . .
O2 O 0.6729(2) 0.2730(4) 0.0716(2) 0.0498(11) Uani 1 1 d . . . . .
O3 O 0.7538(2) 0.4648(4) 0.0525(2) 0.0403(10) Uani 1 1 d . . . . .
O4 O 0.4065(3) 0.3738(4) 0.1350(2) 0.0543(12) Uani 1 1 d . . . . .
O5 O 0.7151(2) 0.6443(4) -0.0483(2) 0.0441(10) Uani 1 1 d . . . . .
O6 O 0.6117(2) 0.5607(4) 0.11071(18) 0.0376(9) Uani 1 1 d . . . . .
O7 O 0.4293(2) 0.2545(4) -0.00430(19) 0.0390(10) Uani 1 1 d . . . . .
O8 O 0.5306(3) 0.1318(4) 0.1296(2) 0.0555(12) Uani 1 1 d . . . . .
O9 O 0.5964(3) 0.2980(5) 0.1967(2) 0.0556(12) Uani 1 1 d . . . . .
O10 O 0.5982(4) 0.0824(6) 0.2336(3) 0.098(2) Uani 1 1 d . . . . .
N1 N 0.7339(3) 0.7504(5) 0.0862(3) 0.0421(12) Uani 1 1 d . . . . .
N2 N 0.5761(4) 0.1682(6) 0.1882(3) 0.0584(16) Uani 1 1 d . . . . .
N3 N 0.3217(8) 0.8316(14) 0.0972(6) 0.142(7) Uani 0.5681 1 d G U P C 1
C17 C 0.3729(5) 0.7805(9) 0.1373(4) 0.194(7) Uani 0.5681 1 d G U P C 1
C18 C 0.4387(8) 0.7145(17) 0.1924(7) 0.101(6) Uani 0.5681 1 d G U P C 1
H18A H 0.444971 0.771319 0.233487 0.152 Uiso 0.5681 1 d G U P C 1
H18B H 0.497121 0.706682 0.178143 0.152 Uiso 0.5681 1 d G U P C 1
H18C H 0.417227 0.622192 0.201839 0.152 Uiso 0.5681 1 d G U P C 1
N3A N 0.4534(8) 0.8134(18) 0.1768(9) 0.142(7) Uani 0.4319 1 d G U P C 2
C17A C 0.3868(5) 0.7881(10) 0.1443(4) 0.194(7) Uani 0.4319 1 d G U P C 2
C18A C 0.2975(7) 0.7515(15) 0.1033(8) 0.083(7) Uani 0.4319 1 d G U P C 2
H18D H 0.279808 0.659272 0.116308 0.124 Uiso 0.4319 1 d G U P C 2
H18E H 0.301488 0.751576 0.055003 0.124 Uiso 0.4319 1 d G U P C 2
H18F H 0.252639 0.819402 0.111476 0.124 Uiso 0.4319 1 d G U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Er1 O7 2.238(3) . ?
Er1 O6 2.255(3) . ?
Er1 O4 2.311(4) . ?
Er1 O2 2.317(4) . ?
Er1 O1 2.356(3) . ?
Er1 O1 2.358(4) 3_665 ?
Er1 O8 2.423(4) . ?
Er1 O9 2.448(4) . ?
Er1 N2 2.843(6) . ?
Er1 Co1 3.2145(7) 3_665 ?
Er1 Co1 3.2260(8) . ?
Co1 O6 1.887(4) . ?
Co1 O7 1.888(3) 3_665 ?
Co1 O3 1.907(4) . ?
Co1 O5 1.916(4) . ?
Co1 O1 1.933(3) 3_665 ?
Co1 N1 1.969(4) . ?
C1 O2 1.253(7) . ?
C1 O3 1.264(7) . ?
C1 C2 1.517(8) . ?
C2 C3' 1.521(14) . ?
C2 C4 1.506(12) . ?
C2 C4' 1.510(14) . ?
C2 C3 1.518(12) . ?
C2 H2 0.9800 . ?
C2 H2' 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5 O5 1.259(7) . ?
C5 O4 1.259(7) 3_665 ?
C5 C6 1.512(9) . ?
C6 C8 1.490(17) . ?
C6 C7' 1.492(11) . ?
C6 C8' 1.514(12) . ?
C6 C7 1.519(18) . ?
C6 H6 0.9800 . ?
C6 H6' 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9 N1 1.490(7) . ?
C9 C10 1.499(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O6 1.413(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.493(7) . ?
C11 C12 1.494(7) 3_665 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O7 1.404(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.501(6) . ?
C13 C14 1.523(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.485(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O1 H1 0.8441 . ?
O8 N2 1.272(6) . ?
O9 N2 1.269(6) . ?
O10 N2 1.208(6) . ?
N3 C17 1.1004 . ?
C17 C18 1.4593 . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9601 . ?
N3A C17A 1.1003 . ?
C17A C18A 1.4593 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

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
O7 Er1 O6 147.48(13) . . ?
O7 Er1 O4 83.69(14) . . ?
O6 Er1 O4 105.07(14) . . ?
O7 Er1 O2 106.55(13) . . ?
O6 Er1 O2 82.53(13) . . ?
O4 Er1 O2 148.38(15) . . ?
O7 Er1 O1 70.71(12) . . ?
O6 Er1 O1 81.93(12) . . ?
O4 Er1 O1 72.73(13) . . ?
O2 Er1 O1 138.82(13) . . ?
O7 Er1 O1 82.13(12) . 3_665 ?
O6 Er1 O1 70.43(12) . 3_665 ?
O4 Er1 O1 138.09(13) . 3_665 ?
O2 Er1 O1 73.51(13) . 3_665 ?
O1 Er1 O1 65.37(14) . 3_665 ?
O7 Er1 O8 80.45(13) . . ?
O6 Er1 O8 131.83(13) . . ?
O4 Er1 O8 77.11(15) . . ?
O2 Er1 O8 75.34(15) . . ?
O1 Er1 O8 139.96(13) . . ?
O1 Er1 O8 137.97(14) 3_665 . ?
O7 Er1 O9 131.98(15) . . ?
O6 Er1 O9 80.38(14) . . ?
O4 Er1 O9 76.33(14) . . ?
O2 Er1 O9 74.79(15) . . ?
O1 Er1 O9 138.68(14) . . ?
O1 Er1 O9 139.06(12) 3_665 . ?
O8 Er1 O9 52.84(14) . . ?
O7 Er1 N2 106.49(15) . . ?
O6 Er1 N2 106.01(15) . . ?
O4 Er1 N2 75.97(15) . . ?
O2 Er1 N2 72.44(16) . . ?
O1 Er1 N2 148.70(15) . . ?
O1 Er1 N2 145.93(14) 3_665 . ?
O8 Er1 N2 26.44(14) . . ?
O9 Er1 N2 26.43(14) . . ?
O7 Er1 Co1 35.05(9) . 3_665 ?
O6 Er1 Co1 118.32(9) . 3_665 ?
O4 Er1 Co1 69.36(10) . 3_665 ?
O2 Er1 Co1 134.42(10) . 3_665 ?
O1 Er1 Co1 36.67(8) . 3_665 ?
O1 Er1 Co1 76.59(7) 3_665 3_665 ?
O8 Er1 Co1 107.55(10) . 3_665 ?
O9 Er1 Co1 144.03(10) . 3_665 ?
N2 Er1 Co1 128.91(11) . 3_665 ?
O7 Er1 Co1 118.32(10) . . ?
O6 Er1 Co1 34.92(9) . . ?
O4 Er1 Co1 132.71(11) . . ?
O2 Er1 Co1 69.20(10) . . ?
O1 Er1 Co1 76.37(8) . . ?
O1 Er1 Co1 36.49(8) 3_665 . ?
O8 Er1 Co1 143.27(10) . . ?
O9 Er1 Co1 107.10(11) . . ?
N2 Er1 Co1 127.12(11) . . ?
Co1 Er1 Co1 103.955(16) 3_665 . ?
O6 Co1 O7 91.72(16) . 3_665 ?
O6 Co1 O3 91.87(16) . . ?
O7 Co1 O3 176.39(17) 3_665 . ?
O6 Co1 O5 177.00(15) . . ?
O7 Co1 O5 91.00(16) 3_665 . ?
O3 Co1 O5 85.40(17) . . ?
O6 Co1 O1 88.29(15) . 3_665 ?
O7 Co1 O1 88.26(15) 3_665 3_665 ?
O3 Co1 O1 92.22(15) . 3_665 ?
O5 Co1 O1 93.06(15) . 3_665 ?
O6 Co1 N1 86.98(18) . . ?
O7 Co1 N1 86.77(17) 3_665 . ?
O3 Co1 N1 93.05(17) . . ?
O5 Co1 N1 91.91(19) . . ?
O1 Co1 N1 173.03(18) 3_665 . ?
O6 Co1 Er1 98.89(10) . 3_665 ?
O7 Co1 Er1 42.92(10) 3_665 3_665 ?
O3 Co1 Er1 136.63(11) . 3_665 ?
O5 Co1 Er1 83.98(11) . 3_665 ?
O1 Co1 Er1 46.72(10) 3_665 3_665 ?
N1 Co1 Er1 129.19(13) . 3_665 ?
O6 Co1 Er1 43.14(10) . . ?
O7 Co1 Er1 98.73(11) 3_665 . ?
O3 Co1 Er1 84.16(12) . . ?
O5 Co1 Er1 137.50(11) . . ?
O1 Co1 Er1 46.49(11) 3_665 . ?
N1 Co1 Er1 129.67(16) . . ?
Er1 Co1 Er1 76.044(16) 3_665 . ?
O2 C1 O3 126.4(5) . . ?
O2 C1 C2 118.5(6) . . ?
O3 C1 C2 115.1(5) . . ?
C3' C2 C4' 109.9(12) . . ?
C4 C2 C3 112.8(9) . . ?
C3' C2 C1 110.4(11) . . ?
C4 C2 C1 104.6(9) . . ?
C4' C2 C1 113.8(12) . . ?
C3 C2 C1 113.6(9) . . ?
C4 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C3' C2 H2' 107.5 . . ?
C4' C2 H2' 107.5 . . ?
C1 C2 H2' 107.5 . . ?
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 . . ?
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 126.7(6) . 3_665 ?
O5 C5 C6 117.0(6) . . ?
O4 C5 C6 116.3(6) 3_665 . ?
C8 C6 C5 109(2) . . ?
C7' C6 C5 114.3(9) . . ?
C7' C6 C8' 115.5(9) . . ?
C5 C6 C8' 107.5(8) . . ?
C8 C6 C7 104(3) . . ?
C5 C6 C7 106(2) . . ?
C8 C6 H6 112.2 . . ?
C5 C6 H6 112.2 . . ?
C7 C6 H6 112.2 . . ?
C7' C6 H6' 106.3 . . ?
C5 C6 H6' 106.3 . . ?
C8' C6 H6' 106.3 . . ?
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 . . ?
C6 C7' H7'1 109.5 . . ?
C6 C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C6 C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C6 C8' H8'1 109.5 . . ?
C6 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C6 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
N1 C9 C10 109.2(5) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 107.4(5) . . ?
O6 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O6 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N1 C11 C12 110.3(5) . 3_665 ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 3_665 . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 3_665 . ?
H11A C11 H11B 108.1 . . ?
O7 C12 C11 110.4(5) . 3_665 ?
O7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 3_665 . ?
O7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 3_665 . ?
H12A C12 H12B 108.1 . . ?
N1 C13 C14 115.9(5) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 109.9(5) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 112.8(7) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Co1 O1 Er1 96.60(15) 3_665 . ?
Co1 O1 Er1 97.02(14) 3_665 3_665 ?
Er1 O1 Er1 114.63(14) . 3_665 ?
Co1 O1 H1 92.5 3_665 . ?
Er1 O1 H1 121.0 . . ?
Er1 O1 H1 121.9 3_665 . ?
C1 O2 Er1 129.8(4) . . ?
C1 O3 Co1 128.7(3) . . ?
C5 O4 Er1 128.9(4) 3_665 . ?
C5 O5 Co1 127.9(4) . . ?
C10 O6 Co1 109.0(3) . . ?
C10 O6 Er1 135.2(3) . . ?
Co1 O6 Er1 101.93(15) . . ?
C12 O7 Co1 113.8(3) . 3_665 ?
C12 O7 Er1 140.7(3) . . ?
Co1 O7 Er1 102.03(16) 3_665 . ?
N2 O8 Er1 95.5(3) . . ?
N2 O9 Er1 94.5(3) . . ?
C9 N1 C11 111.6(5) . . ?
C9 N1 C13 111.3(5) . . ?
C11 N1 C13 111.5(5) . . ?
C9 N1 Co1 106.9(3) . . ?
C11 N1 Co1 103.3(3) . . ?
C13 N1 Co1 111.8(4) . . ?
O10 N2 O9 121.9(6) . . ?
O10 N2 O8 121.0(6) . . ?
O9 N2 O8 117.1(5) . . ?
O10 N2 Er1 177.4(5) . . ?
O9 N2 Er1 59.1(3) . . ?
O8 N2 Er1 58.0(3) . . ?
N3 C17 C18 177.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3A C17A C18A 177.8 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.114



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SD-248_sb
_database_code_depnum_ccdc_archive 'CCDC 2239018'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H91.50 Co3 N7.50 O26 Pr2'
_chemical_formula_weight         1636.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.774(3)
_cell_length_b                   15.375(3)
_cell_length_c                   16.834(3)
_cell_angle_alpha                111.10(3)
_cell_angle_beta                 110.58(3)
_cell_angle_gamma                96.02(3)
_cell_volume                     3220.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    324
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      15.86

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1666
_exptl_transmission_factor_min   0.4361
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.324
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25283
_diffrn_reflns_av_unetI/netI     0.2547
_diffrn_reflns_av_R_equivalents  0.1835
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         24.585
_diffrn_reflns_theta_full        24.585
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10742
_reflns_number_gt                5985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10742
_refine_ls_number_parameters     817
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.871
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 . ?

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) . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.197

# start Validation Reply Form
_vrf_RINTA01_SD-248_sb           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The only available crystal was poor quality.
;
_vrf_PLAT020_SD-248_sb           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.184 Report
RESPONSE: The only available crystal was poor quality.
;
_vrf_PLAT342_SD-248_sb           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02059 Ang.  
RESPONSE: Some iso-propanol groups were found to be disordered over two positions. Therefore, SIMU, DELU, SADI, and ISOR restrains were used to deal with the disordered moieties in the structures and to obtain reasonable geometrical parameters and thermal displacement coefficients.
;
_vrf_PLAT973_SD-248_sb           
;
PROBLEM: Check Calcd Positive Resid. Density on       Pr1       1.85 eA-3  
RESPONSE: The high residual peal near heavy Pr atom is related with poor diffraction quality of avalaible crystals.
;
# end Validation Reply Form  

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SD-251sb_3
_database_code_depnum_ccdc_archive 'CCDC 2239023'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H128 Co4 Gd4 N8 O40'
_chemical_formula_weight         2514.46

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.110(2)
_cell_length_b                   34.643(7)
_cell_length_c                   21.499(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.76(3)
_cell_angle_gamma                90
_cell_volume                     8988(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    237
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      14.51

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             5008
_exptl_transmission_factor_min   0.4263
_exptl_transmission_factor_max   0.7449
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.717
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21899
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7892
_reflns_number_gt                4924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7892
_refine_ls_number_parameters     565
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 1.000000 -0.01168(2) 0.250000 0.0307(2) Uani 1 2 d S T P . .
Gd2 Gd 0.81807(5) 0.07345(2) 0.33775(2) 0.03153(18) Uani 1 1 d . . . . .
Gd3 Gd 1.000000 0.15679(2) 0.250000 0.0324(2) Uani 1 2 d S T P . .
Co1 Co 0.79787(12) -0.02281(4) 0.34642(6) 0.0287(4) Uani 1 1 d . . . . .
Co2 Co 0.80665(12) 0.16998(4) 0.35404(6) 0.0294(3) Uani 1 1 d . . . . .
C1 C 1.2021(10) -0.0780(3) 0.2533(5) 0.035(3) Uani 1 1 d . . . . .
C2 C 1.2497(10) -0.1156(3) 0.2833(5) 0.042(3) Uani 1 1 d . . . . .
H2A H 1.255046 -0.111926 0.329620 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1670(15) -0.1473(4) 0.2678(10) 0.109(7) Uani 1 1 d . . . . .
H3A H 1.157634 -0.150901 0.222404 0.163 Uiso 1 1 calc R U . . .
H3B H 1.095650 -0.140337 0.283071 0.163 Uiso 1 1 calc R U . . .
H3C H 1.193856 -0.171379 0.287647 0.163 Uiso 1 1 calc R U . . .
C4 C 1.3619(11) -0.1246(4) 0.2655(6) 0.055(4) Uani 1 1 d . . . . .
H4A H 1.389103 -0.148067 0.286947 0.083 Uiso 1 1 calc R U . . .
H4B H 1.411813 -0.103039 0.277332 0.083 Uiso 1 1 calc R U . . .
H4C H 1.359288 -0.128512 0.220225 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5919(9) 0.0184(3) 0.3406(5) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.4666(9) 0.0179(3) 0.3428(5) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.433813 0.035346 0.309150 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4412(11) 0.0347(4) 0.4049(6) 0.056(4) Uani 1 1 d . . . . .
H7A H 0.361341 0.039464 0.404633 0.084 Uiso 1 1 calc R U . . .
H7B H 0.481331 0.059105 0.411885 0.084 Uiso 1 1 calc R U . . .
H7C H 0.464290 0.016534 0.438360 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4151(10) -0.0210(3) 0.3330(5) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.454276 -0.039646 0.361099 0.060 Uiso 1 1 calc R U . . .
H8B H 0.419947 -0.029023 0.289663 0.060 Uiso 1 1 calc R U . . .
H8C H 0.337071 -0.019771 0.341953 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7778(9) 0.1270(3) 0.4653(5) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.7335(10) 0.1262(3) 0.5299(5) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.797287 0.119167 0.560304 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6893(11) 0.1644(3) 0.5513(5) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.626517 0.172431 0.522524 0.070 Uiso 1 1 calc R U . . .
H11B H 0.747912 0.183908 0.551765 0.070 Uiso 1 1 calc R U . . .
H11C H 0.664935 0.161493 0.593350 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6476(13) 0.0945(4) 0.5332(7) 0.068(5) Uani 1 1 d . . . . .
H12A H 0.622646 0.093493 0.575324 0.102 Uiso 1 1 calc R U . . .
H12B H 0.680572 0.069620 0.523224 0.102 Uiso 1 1 calc R U . . .
H12C H 0.584293 0.099853 0.503016 0.102 Uiso 1 1 calc R U . . .
C13 C 0.9900(9) 0.2227(3) 0.3645(4) 0.030(2) Uani 1 1 d . . . . .
C14 C 1.0436(10) 0.2593(3) 0.3914(5) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.995295 0.270405 0.422445 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0549(12) 0.2885(4) 0.3400(6) 0.052(3) Uani 1 1 d . . . . .
H15A H 1.103705 0.278184 0.309908 0.077 Uiso 1 1 calc R U . . .
H15B H 1.086604 0.312459 0.358081 0.077 Uiso 1 1 calc R U . . .
H15C H 0.981744 0.293893 0.318812 0.077 Uiso 1 1 calc R U . . .
C16 C 1.1573(9) 0.2488(4) 0.4255(6) 0.044(3) Uani 1 1 d . . . . .
H16A H 1.205673 0.238083 0.395470 0.065 Uiso 1 1 calc R U . . .
H16B H 1.146817 0.229590 0.458003 0.065 Uiso 1 1 calc R U . . .
H16C H 1.191436 0.272025 0.444661 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9151(10) -0.0695(4) 0.4364(6) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.955985 -0.052965 0.468134 0.058 Uiso 1 1 calc R U . . .
H17B H 0.913367 -0.096071 0.453074 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9717(11) -0.0692(4) 0.3783(6) 0.048(3) Uani 1 1 d . . . . .
H18A H 1.052722 -0.071546 0.388370 0.057 Uiso 1 1 calc R U . . .
H18B H 0.946570 -0.091418 0.351974 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7718(11) -0.0262(3) 0.4710(5) 0.039(3) Uani 1 1 d . . . . .
H19A H 0.691030 -0.021228 0.467168 0.047 Uiso 1 1 calc R U . . .
H19B H 0.792326 -0.036654 0.513269 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8318(12) 0.0101(3) 0.4627(5) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.797151 0.031199 0.485326 0.052 Uiso 1 1 calc R U . . .
H20B H 0.909648 0.007413 0.480237 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7190(10) -0.0860(3) 0.4205(5) 0.039(3) Uani 1 1 d . . . . .
H21A H 0.742609 -0.105778 0.391190 0.047 Uiso 1 1 calc R U . . .
H21B H 0.646738 -0.075690 0.402988 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7019(10) -0.1057(3) 0.4828(5) 0.041(3) Uani 1 1 d . . . . .
H22A H 0.774797 -0.108844 0.506814 0.049 Uiso 1 1 calc R U . . .
H22B H 0.655833 -0.088853 0.507369 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6480(12) -0.1441(4) 0.4752(5) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.696215 -0.161359 0.452711 0.061 Uiso 1 1 calc R U . . .
H23B H 0.577189 -0.141146 0.449133 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6245(11) -0.1633(4) 0.5372(5) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.694259 -0.166828 0.563035 0.075 Uiso 1 1 calc R U . . .
H24B H 0.589370 -0.188432 0.528764 0.075 Uiso 1 1 calc R U . . .
H24C H 0.574821 -0.146789 0.559253 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5793(9) 0.1784(3) 0.3384(4) 0.053(4) Uani 1 1 d D . . . .
H25A H 0.535921 0.182397 0.374940 0.064 Uiso 1 1 calc R U . . .
H25B H 0.531869 0.186305 0.300886 0.064 Uiso 1 1 calc DR U . . .
C26 C 0.6017(10) 0.1375(4) 0.3335(8) 0.062(3) Uani 1 1 d D . . . .
H26A H 0.578913 0.124256 0.371136 0.074 Uiso 1 1 calc R U . . .
H26B H 0.556801 0.126930 0.296835 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6900(11) 0.2289(4) 0.2892(5) 0.046(3) Uani 1 1 d . . . . .
H27A H 0.738420 0.251206 0.301067 0.055 Uiso 1 1 calc R U . . .
H27B H 0.617417 0.238768 0.271445 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7424(11) 0.2039(4) 0.2420(7) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.686306 0.186187 0.221744 0.074 Uiso 1 1 calc R U . . .
H28B H 0.771049 0.220383 0.209241 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6612(10) 0.2291(3) 0.4005(5) 0.042(3) Uani 1 1 d . . . . .
H29A H 0.732722 0.241680 0.413533 0.050 Uiso 1 1 calc R U . . .
H29B H 0.641312 0.212447 0.435325 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5715(9) 0.2604(4) 0.3886(5) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.505347 0.249165 0.365195 0.050 Uiso 1 1 calc R U . . .
H30B H 0.600006 0.281360 0.362921 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5385(11) 0.2774(4) 0.4517(6) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.495640 0.257768 0.472935 0.059 Uiso 1 1 calc R U . . .
H31B H 0.606681 0.282964 0.478830 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4703(12) 0.3139(4) 0.4437(6) 0.057(4) Uani 1 1 d . . . . .
H32A H 0.516283 0.334778 0.429092 0.085 Uiso 1 1 calc R U . . .
H32B H 0.443372 0.321172 0.483866 0.085 Uiso 1 1 calc R U . . .
H32C H 0.407037 0.309479 0.413104 0.085 Uiso 1 1 calc R U . . .
N1 N 0.7994(7) -0.0547(3) 0.4234(4) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.6755(7) 0.2043(2) 0.3448(4) 0.032(2) Uani 1 1 d D . . . .
N3 N 1.0717(8) 0.0439(3) 0.3675(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.7943(9) 0.1086(3) 0.1957(5) 0.048(3) Uani 1 1 d D . . . .
O1 O 0.8183(5) 0.01234(19) 0.2774(3) 0.0261(16) Uani 1 1 d . . . . .
H1 H 0.759784 0.010806 0.243210 0.031 Uiso 1 1 d R U . . .
O2 O 0.9253(6) 0.13368(18) 0.3477(3) 0.0271(16) Uani 1 1 d . . . . .
H2 H 0.980268 0.133968 0.383781 0.033 Uiso 1 1 d R U . . .
O3 O 1.1244(6) -0.0623(2) 0.2800(3) 0.0359(19) Uani 1 1 d . . . . .
O4 O 0.7551(6) -0.0663(2) 0.2940(3) 0.0328(18) Uani 1 1 d . . . . .
O5 O 0.6423(6) -0.0137(2) 0.3458(3) 0.0329(18) Uani 1 1 d . . . . .
O6 O 0.6338(6) 0.0506(2) 0.3297(3) 0.0362(18) Uani 1 1 d . . . . .
O7 O 0.8012(6) 0.0954(2) 0.4418(3) 0.0363(19) Uani 1 1 d . . . . .
O8 O 0.7833(6) 0.1598(2) 0.4401(3) 0.0337(18) Uani 1 1 d . . . . .
O9 O 0.8984(6) 0.2123(2) 0.3846(3) 0.0349(18) Uani 1 1 d . . . . .
O10 O 1.0421(6) 0.2053(2) 0.3240(3) 0.0389(19) Uani 1 1 d . . . . .
O11 O 0.9483(6) -0.0348(2) 0.3458(3) 0.0338(18) Uani 1 1 d . . . . .
O12 O 0.8292(6) 0.01928(19) 0.3990(3) 0.0269(16) Uani 1 1 d . . . . .
O13 O 0.7120(6) 0.1300(2) 0.3274(3) 0.0330(17) Uani 1 1 d . . . . .
O14 O 0.8291(6) 0.1827(2) 0.2722(3) 0.0348(18) Uani 1 1 d . . . . .
O15 O 1.0013(5) 0.0462(2) 0.3175(3) 0.0282(16) Uani 1 1 d . . . . .
O16 O 1.0504(10) 0.0650(2) 0.4115(4) 0.065(3) Uani 1 1 d . . . . .
O17 O 1.1469(7) 0.0209(3) 0.3659(4) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.8720(6) 0.1004(2) 0.2375(3) 0.0328(17) Uani 1 1 d . . . . .
O19 O 0.7004(10) 0.0956(5) 0.1823(9) 0.057(4) Uani 0.62(2) 1 d D U P A 1
O20 O 0.8313(12) 0.1374(4) 0.1632(6) 0.038(4) Uani 0.62(2) 1 d D U P A 1
O19' O 0.7180(18) 0.0855(6) 0.2186(12) 0.044(6) Uani 0.38(2) 1 d D U P A 2
O20' O 0.778(3) 0.1260(8) 0.1466(9) 0.059(7) Uani 0.38(2) 1 d D U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Gd1 O11 2.344(6) . ?
Gd1 O11 2.344(6) 2_755 ?
Gd1 O3 2.365(7) . ?
Gd1 O3 2.365(7) 2_755 ?
Gd1 O1 2.469(7) 2_755 ?
Gd1 O1 2.469(7) . ?
Gd1 O15 2.475(7) . ?
Gd1 O15 2.475(7) 2_755 ?
Gd1 Co1 3.3585(17) 2_755 ?
Gd1 Co1 3.3586(17) . ?
Gd2 O12 2.289(6) . ?
Gd2 O13 2.343(7) . ?
Gd2 O6 2.360(7) . ?
Gd2 O7 2.389(6) . ?
Gd2 O2 2.458(6) . ?
Gd2 O1 2.483(6) . ?
Gd2 O15 2.483(6) . ?
Gd2 O18 2.486(6) . ?
Gd2 O19' 2.77(3) . ?
Gd2 Co1 3.3499(16) . ?
Gd2 Co2 3.3665(17) . ?
Gd3 O14 2.341(7) 2_755 ?
Gd3 O14 2.341(7) . ?
Gd3 O10 2.342(7) . ?
Gd3 O10 2.342(7) 2_755 ?
Gd3 O2 2.486(6) . ?
Gd3 O2 2.486(6) 2_755 ?
Gd3 O18 2.495(7) 2_755 ?
Gd3 O18 2.495(7) . ?
Gd3 O20 2.734(16) . ?
Gd3 O20 2.734(16) 2_755 ?
Gd3 Co2 3.4004(16) 2_755 ?
Gd3 Co2 3.4005(16) . ?
Co1 O12 1.864(7) . ?
Co1 O11 1.870(8) . ?
Co1 O5 1.909(8) . ?
Co1 O4 1.927(7) . ?
Co1 O1 1.951(7) . ?
Co1 N1 1.989(9) . ?
Co2 O14 1.856(7) . ?
Co2 O13 1.858(7) . ?
Co2 O9 1.922(8) . ?
Co2 O2 1.923(7) . ?
Co2 O8 1.926(7) . ?
Co2 N2 1.980(9) . ?
C1 O4 1.247(12) 2_755 ?
C1 O3 1.265(12) . ?
C1 C2 1.543(15) . ?
C2 C4 1.476(16) . ?
C2 C3 1.506(19) . ?
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 O6 1.256(12) . ?
C5 O5 1.270(12) . ?
C5 C6 1.522(15) . ?
C6 C8 1.491(15) . ?
C6 C7 1.511(14) . ?
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 1.247(12) . ?
C9 O8 1.265(12) . ?
C9 C10 1.529(14) . ?
C10 C11 1.512(14) . ?
C10 C12 1.519(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 O10 1.270(11) . ?
C13 O9 1.276(12) . ?
C13 C14 1.515(14) . ?
C14 C15 1.515(15) . ?
C14 C16 1.549(15) . ?
C14 H14 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 . ?
C17 C18 1.474(17) . ?
C17 N1 1.496(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O11 1.396(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.471(16) . ?
C19 N1 1.480(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O12 1.404(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N1 1.456(13) . ?
C21 C22 1.533(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.485(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.447(13) . ?
C25 N2 1.467(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O13 1.377(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N2 1.491(13) . ?
C27 C28 1.513(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O14 1.397(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N2 1.495(12) . ?
C29 C30 1.543(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.561(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N3 O17 1.212(11) . ?
N3 O16 1.241(12) . ?
N3 O15 1.316(11) . ?
N4 O20' 1.217(18) . ?
N4 O19 1.233(14) . ?
N4 O18 1.278(11) . ?
N4 O20 1.318(14) . ?
N4 O19' 1.345(18) . ?
O1 H1 0.9800 . ?
O2 H2 0.9800 . ?

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
O11 Gd1 O11 140.0(4) . 2_755 ?
O11 Gd1 O3 73.6(2) . . ?
O11 Gd1 O3 77.0(2) 2_755 . ?
O11 Gd1 O3 77.0(2) . 2_755 ?
O11 Gd1 O3 73.6(2) 2_755 2_755 ?
O3 Gd1 O3 84.4(4) . 2_755 ?
O11 Gd1 O1 129.3(2) . 2_755 ?
O11 Gd1 O1 66.2(2) 2_755 2_755 ?
O3 Gd1 O1 75.8(2) . 2_755 ?
O3 Gd1 O1 138.1(2) 2_755 2_755 ?
O11 Gd1 O1 66.2(2) . . ?
O11 Gd1 O1 129.3(2) 2_755 . ?
O3 Gd1 O1 138.1(2) . . ?
O3 Gd1 O1 75.8(2) 2_755 . ?
O1 Gd1 O1 140.6(3) 2_755 . ?
O11 Gd1 O15 75.6(2) . . ?
O11 Gd1 O15 143.5(2) 2_755 . ?
O3 Gd1 O15 117.9(2) . . ?
O3 Gd1 O15 137.1(2) 2_755 . ?
O1 Gd1 O15 84.5(2) 2_755 . ?
O1 Gd1 O15 63.2(2) . . ?
O11 Gd1 O15 143.5(2) . 2_755 ?
O11 Gd1 O15 75.6(2) 2_755 2_755 ?
O3 Gd1 O15 137.1(2) . 2_755 ?
O3 Gd1 O15 117.9(2) 2_755 2_755 ?
O1 Gd1 O15 63.2(2) 2_755 2_755 ?
O1 Gd1 O15 84.5(2) . 2_755 ?
O15 Gd1 O15 71.8(3) . 2_755 ?
O11 Gd1 Co1 139.89(19) . 2_755 ?
O11 Gd1 Co1 32.51(19) 2_755 2_755 ?
O3 Gd1 Co1 66.59(17) . 2_755 ?
O3 Gd1 Co1 103.13(17) 2_755 2_755 ?
O1 Gd1 Co1 35.09(16) 2_755 2_755 ?
O1 Gd1 Co1 153.59(16) . 2_755 ?
O15 Gd1 Co1 119.06(15) . 2_755 ?
O15 Gd1 Co1 72.56(15) 2_755 2_755 ?
O11 Gd1 Co1 32.51(19) . . ?
O11 Gd1 Co1 139.89(19) 2_755 . ?
O3 Gd1 Co1 103.13(17) . . ?
O3 Gd1 Co1 66.59(17) 2_755 . ?
O1 Gd1 Co1 153.59(16) 2_755 . ?
O1 Gd1 Co1 35.09(16) . . ?
O15 Gd1 Co1 72.56(15) . . ?
O15 Gd1 Co1 119.06(15) 2_755 . ?
Co1 Gd1 Co1 166.82(5) 2_755 . ?
O12 Gd2 O13 138.2(2) . . ?
O12 Gd2 O6 77.2(3) . . ?
O13 Gd2 O6 76.4(3) . . ?
O12 Gd2 O7 74.2(2) . . ?
O13 Gd2 O7 74.5(2) . . ?
O6 Gd2 O7 91.2(3) . . ?
O12 Gd2 O2 129.8(2) . . ?
O13 Gd2 O2 65.2(2) . . ?
O6 Gd2 O2 141.3(2) . . ?
O7 Gd2 O2 74.6(2) . . ?
O12 Gd2 O1 66.3(2) . . ?
O13 Gd2 O1 133.5(2) . . ?
O6 Gd2 O1 73.6(2) . . ?
O7 Gd2 O1 139.9(2) . . ?
O2 Gd2 O1 138.2(2) . . ?
O12 Gd2 O15 77.2(2) . . ?
O13 Gd2 O15 142.4(2) . . ?
O6 Gd2 O15 135.5(2) . . ?
O7 Gd2 O15 115.6(2) . . ?
O2 Gd2 O15 82.2(2) . . ?
O1 Gd2 O15 62.9(2) . . ?
O12 Gd2 O18 143.0(2) . . ?
O13 Gd2 O18 77.6(2) . . ?
O6 Gd2 O18 112.1(3) . . ?
O7 Gd2 O18 137.9(2) . . ?
O2 Gd2 O18 65.3(2) . . ?
O1 Gd2 O18 81.7(2) . . ?
O15 Gd2 O18 71.8(2) . . ?
O12 Gd2 O19' 130.9(4) . . ?
O13 Gd2 O19' 65.9(5) . . ?
O6 Gd2 O19' 69.2(4) . . ?
O7 Gd2 O19' 138.8(5) . . ?
O2 Gd2 O19' 98.0(4) . . ?
O1 Gd2 O19' 70.5(5) . . ?
O15 Gd2 O19' 103.0(5) . . ?
O18 Gd2 O19' 43.0(4) . . ?
O12 Gd2 Co1 32.14(16) . . ?
O13 Gd2 Co1 142.69(18) . . ?
O6 Gd2 Co1 66.27(18) . . ?
O7 Gd2 Co1 104.64(19) . . ?
O2 Gd2 Co1 151.74(17) . . ?
O1 Gd2 Co1 35.27(15) . . ?
O15 Gd2 Co1 72.64(16) . . ?
O18 Gd2 Co1 116.59(16) . . ?
O19' Gd2 Co1 100.0(4) . . ?
O12 Gd2 Co2 139.06(16) . . ?
O13 Gd2 Co2 32.06(18) . . ?
O6 Gd2 Co2 107.08(18) . . ?
O7 Gd2 Co2 65.07(18) . . ?
O2 Gd2 Co2 34.27(16) . . ?
O1 Gd2 Co2 154.58(16) . . ?
O15 Gd2 Co2 116.17(16) . . ?
O18 Gd2 Co2 74.53(16) . . ?
O19' Gd2 Co2 85.8(4) . . ?
Co1 Gd2 Co2 168.30(4) . . ?
O14 Gd3 O14 134.9(4) 2_755 . ?
O14 Gd3 O10 73.5(3) 2_755 . ?
O14 Gd3 O10 74.5(3) . . ?
O14 Gd3 O10 74.5(3) 2_755 2_755 ?
O14 Gd3 O10 73.5(3) . 2_755 ?
O10 Gd3 O10 88.2(4) . 2_755 ?
O14 Gd3 O2 133.2(2) 2_755 . ?
O14 Gd3 O2 64.0(2) . . ?
O10 Gd3 O2 74.4(2) . . ?
O10 Gd3 O2 137.0(2) 2_755 . ?
O14 Gd3 O2 64.0(2) 2_755 2_755 ?
O14 Gd3 O2 133.2(2) . 2_755 ?
O10 Gd3 O2 137.0(2) . 2_755 ?
O10 Gd3 O2 74.4(2) 2_755 2_755 ?
O2 Gd3 O2 142.4(3) . 2_755 ?
O14 Gd3 O18 76.7(3) 2_755 2_755 ?
O14 Gd3 O18 146.1(2) . 2_755 ?
O10 Gd3 O18 113.0(3) . 2_755 ?
O10 Gd3 O18 137.2(2) 2_755 2_755 ?
O2 Gd3 O18 85.6(2) . 2_755 ?
O2 Gd3 O18 64.7(2) 2_755 2_755 ?
O14 Gd3 O18 146.1(2) 2_755 . ?
O14 Gd3 O18 76.7(3) . . ?
O10 Gd3 O18 137.2(2) . . ?
O10 Gd3 O18 113.0(3) 2_755 . ?
O2 Gd3 O18 64.7(2) . . ?
O2 Gd3 O18 85.6(2) 2_755 . ?
O18 Gd3 O18 76.9(3) 2_755 . ?
O14 Gd3 O20 125.3(3) 2_755 . ?
O14 Gd3 O20 67.1(3) . . ?
O10 Gd3 O20 138.5(3) . . ?
O10 Gd3 O20 66.7(3) 2_755 . ?
O2 Gd3 O20 101.2(3) . . ?
O2 Gd3 O20 69.4(3) 2_755 . ?
O18 Gd3 O20 107.7(3) 2_755 . ?
O18 Gd3 O20 46.5(3) . . ?
O14 Gd3 O20 67.1(3) 2_755 2_755 ?
O14 Gd3 O20 125.3(3) . 2_755 ?
O10 Gd3 O20 66.7(3) . 2_755 ?
O10 Gd3 O20 138.5(3) 2_755 2_755 ?
O2 Gd3 O20 69.4(3) . 2_755 ?
O2 Gd3 O20 101.2(3) 2_755 2_755 ?
O18 Gd3 O20 46.5(3) 2_755 2_755 ?
O18 Gd3 O20 107.7(3) . 2_755 ?
O20 Gd3 O20 151.5(5) . 2_755 ?
O14 Gd3 Co2 31.35(17) 2_755 2_755 ?
O14 Gd3 Co2 138.67(18) . 2_755 ?
O10 Gd3 Co2 103.16(19) . 2_755 ?
O10 Gd3 Co2 65.13(19) 2_755 2_755 ?
O2 Gd3 Co2 156.53(17) . 2_755 ?
O2 Gd3 Co2 33.82(16) 2_755 2_755 ?
O18 Gd3 Co2 73.78(16) 2_755 2_755 ?
O18 Gd3 Co2 119.32(16) . 2_755 ?
O20 Gd3 Co2 95.8(3) . 2_755 ?
O20 Gd3 Co2 88.0(3) 2_755 2_755 ?
O14 Gd3 Co2 138.67(17) 2_755 . ?
O14 Gd3 Co2 31.35(17) . . ?
O10 Gd3 Co2 65.13(19) . . ?
O10 Gd3 Co2 103.16(19) 2_755 . ?
O2 Gd3 Co2 33.83(16) . . ?
O2 Gd3 Co2 156.53(17) 2_755 . ?
O18 Gd3 Co2 119.32(16) 2_755 . ?
O18 Gd3 Co2 73.78(16) . . ?
O20 Gd3 Co2 88.0(3) . . ?
O20 Gd3 Co2 95.8(3) 2_755 . ?
Co2 Gd3 Co2 164.56(5) 2_755 . ?
O12 Co1 O11 91.6(3) . . ?
O12 Co1 O5 91.5(3) . . ?
O11 Co1 O5 176.5(3) . . ?
O12 Co1 O4 176.0(3) . . ?
O11 Co1 O4 92.1(3) . . ?
O5 Co1 O4 84.7(3) . . ?
O12 Co1 O1 86.6(3) . . ?
O11 Co1 O1 87.0(3) . . ?
O5 Co1 O1 94.6(3) . . ?
O4 Co1 O1 95.1(3) . . ?
O12 Co1 N1 86.7(3) . . ?
O11 Co1 N1 86.6(3) . . ?
O5 Co1 N1 92.2(3) . . ?
O4 Co1 N1 92.1(3) . . ?
O1 Co1 N1 170.6(3) . . ?
O12 Co1 Gd2 40.79(19) . . ?
O11 Co1 Gd2 98.4(2) . . ?
O5 Co1 Gd2 84.9(2) . . ?
O4 Co1 Gd2 139.7(2) . . ?
O1 Co1 Gd2 47.30(18) . . ?
N1 Co1 Gd2 127.1(3) . . ?
O12 Co1 Gd1 99.3(2) . . ?
O11 Co1 Gd1 42.3(2) . . ?
O5 Co1 Gd1 138.3(2) . . ?
O4 Co1 Gd1 84.4(2) . . ?
O1 Co1 Gd1 46.7(2) . . ?
N1 Co1 Gd1 128.3(2) . . ?
Gd2 Co1 Gd1 77.94(3) . . ?
O14 Co2 O13 91.2(3) . . ?
O14 Co2 O9 91.0(3) . . ?
O13 Co2 O9 176.8(3) . . ?
O14 Co2 O2 85.3(3) . . ?
O13 Co2 O2 86.3(3) . . ?
O9 Co2 O2 96.2(3) . . ?
O14 Co2 O8 176.7(3) . . ?
O13 Co2 O8 91.4(3) . . ?
O9 Co2 O8 86.4(3) . . ?
O2 Co2 O8 96.9(3) . . ?
O14 Co2 N2 86.7(3) . . ?
O13 Co2 N2 87.0(3) . . ?
O9 Co2 N2 90.7(3) . . ?
O2 Co2 N2 169.5(3) . . ?
O8 Co2 N2 91.4(3) . . ?
O14 Co2 Gd2 97.3(2) . . ?
O13 Co2 Gd2 42.0(2) . . ?
O9 Co2 Gd2 140.0(2) . . ?
O2 Co2 Gd2 46.02(19) . . ?
O8 Co2 Gd2 85.9(2) . . ?
N2 Co2 Gd2 128.7(3) . . ?
O14 Co2 Gd3 41.0(2) . . ?
O13 Co2 Gd3 98.0(2) . . ?
O9 Co2 Gd3 85.3(2) . . ?
O2 Co2 Gd3 46.03(19) . . ?
O8 Co2 Gd3 140.4(2) . . ?
N2 Co2 Gd3 127.2(2) . . ?
Gd2 Co2 Gd3 76.21(3) . . ?
O4 C1 O3 127.2(10) 2_755 . ?
O4 C1 C2 116.7(9) 2_755 . ?
O3 C1 C2 116.1(9) . . ?
C4 C2 C3 113.4(12) . . ?
C4 C2 C1 112.9(9) . . ?
C3 C2 C1 107.7(10) . . ?
C4 C2 H2A 107.5 . . ?
C3 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
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 . . ?
O6 C5 O5 126.6(10) . . ?
O6 C5 C6 115.9(10) . . ?
O5 C5 C6 117.3(10) . . ?
C8 C6 C7 111.0(10) . . ?
C8 C6 C5 114.4(9) . . ?
C7 C6 C5 107.4(10) . . ?
C8 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
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 O8 126.4(10) . . ?
O7 C9 C10 117.4(9) . . ?
O8 C9 C10 116.2(9) . . ?
C11 C10 C12 111.0(11) . . ?
C11 C10 C9 114.8(9) . . ?
C12 C10 C9 110.4(10) . . ?
C11 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
C9 C10 H10 106.7 . . ?
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 . . ?
O10 C13 O9 126.3(10) . . ?
O10 C13 C14 116.0(10) . . ?
O9 C13 C14 117.7(9) . . ?
C15 C14 C13 110.0(9) . . ?
C15 C14 C16 111.8(10) . . ?
C13 C14 C16 108.7(9) . . ?
C15 C14 H14 108.7 . . ?
C13 C14 H14 108.7 . . ?
C16 C14 H14 108.7 . . ?
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 . . ?
C18 C17 N1 109.5(10) . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O11 C18 C17 109.9(10) . . ?
O11 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O11 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 N1 110.1(9) . . ?
C20 C19 H19A 109.6 . . ?
N1 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
O12 C20 C19 109.9(9) . . ?
O12 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O12 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C22 115.7(9) . . ?
N1 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
N1 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 113.1(9) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 113.8(10) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 116.9(10) . . ?
C26 C25 H25A 108.1 . . ?
N2 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
N2 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
O13 C26 C25 112.4(11) . . ?
O13 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
O13 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N2 C27 C28 107.1(10) . . ?
N2 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N2 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
O14 C28 C27 109.2(12) . . ?
O14 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O14 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N2 C29 C30 113.5(9) . . ?
N2 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 110.4(9) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.2(10) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
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 . . ?
C21 N1 C19 109.7(8) . . ?
C21 N1 C17 111.5(9) . . ?
C19 N1 C17 111.1(9) . . ?
C21 N1 Co1 114.7(7) . . ?
C19 N1 Co1 102.6(6) . . ?
C17 N1 Co1 106.8(7) . . ?
C25 N2 C27 114.8(8) . . ?
C25 N2 C29 106.4(8) . . ?
C27 N2 C29 110.0(9) . . ?
C25 N2 Co2 105.5(7) . . ?
C27 N2 Co2 106.1(7) . . ?
C29 N2 Co2 114.2(7) . . ?
O17 N3 O16 127.8(11) . . ?
O17 N3 O15 117.0(10) . . ?
O16 N3 O15 115.2(10) . . ?
O20' N4 O18 140.8(19) . . ?
O19 N4 O18 133.9(14) . . ?
O19 N4 O20 120.0(13) . . ?
O18 N4 O20 106.1(11) . . ?
O20' N4 O19' 123(2) . . ?
O18 N4 O19' 95.7(14) . . ?
Co1 O1 Gd1 98.2(3) . . ?
Co1 O1 Gd2 97.4(3) . . ?
Gd1 O1 Gd2 116.9(3) . . ?
Co1 O1 H1 114.0 . . ?
Gd1 O1 H1 114.0 . . ?
Gd2 O1 H1 114.0 . . ?
Co2 O2 Gd2 99.7(3) . . ?
Co2 O2 Gd3 100.1(3) . . ?
Gd2 O2 Gd3 115.3(3) . . ?
Co2 O2 H2 113.5 . . ?
Gd2 O2 H2 113.4 . . ?
Gd3 O2 H2 113.3 . . ?
C1 O3 Gd1 132.6(7) . . ?
C1 O4 Co1 128.4(7) 2_755 . ?
C5 O5 Co1 127.7(7) . . ?
C5 O6 Gd2 132.7(7) . . ?
C9 O7 Gd2 134.3(7) . . ?
C9 O8 Co2 126.4(7) . . ?
C13 O9 Co2 126.5(7) . . ?
C13 O10 Gd3 135.6(7) . . ?
C18 O11 Co1 110.1(7) . . ?
C18 O11 Gd1 132.3(7) . . ?
Co1 O11 Gd1 105.1(3) . . ?
C20 O12 Co1 113.7(6) . . ?
C20 O12 Gd2 137.9(6) . . ?
Co1 O12 Gd2 107.1(3) . . ?
C26 O13 Co2 114.1(7) . . ?
C26 O13 Gd2 132.7(7) . . ?
Co2 O13 Gd2 105.9(3) . . ?
C28 O14 Co2 113.7(8) . . ?
C28 O14 Gd3 138.6(8) . . ?
Co2 O14 Gd3 107.6(3) . . ?
N3 O15 Gd1 113.7(6) . . ?
N3 O15 Gd2 114.1(6) . . ?
Gd1 O15 Gd2 116.6(3) . . ?
N4 O18 Gd2 117.5(7) . . ?
N4 O18 Gd3 108.5(7) . . ?
Gd2 O18 Gd3 113.9(3) . . ?
N4 O20 Gd3 95.3(9) . . ?
N4 O19' Gd2 99.6(14) . . ?

_refine_diff_density_max         2.091
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.265

# start Validation Reply Form
_vrf_PLAT973_SD-251sb_3          
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       2.44 eA-3  
RESPONSE:The resid. peak near Gd is related with poor diffracting crystals
;
_vrf_PLAT420_SD-251sb_3          
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE:The is no suitable acceptor around this H atom
;
# end Validation Reply Form  


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sba-1_a
_database_code_depnum_ccdc_archive 'CCDC 2239014'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H70 Co2 N6 O20 Y2'
_chemical_formula_weight         1202.66

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.727(3)
_cell_length_b                   9.2429(19)
_cell_length_c                   19.002(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                90
_cell_volume                     2554.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28335
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.556
_exptl_transmission_factor_max   0.753
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.963
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_T_max  0.2228
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            57941
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4670
_reflns_number_gt                4154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+1.9053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4670
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.46597(2) 0.36654(3) 0.41792(2) 0.02418(13) Uani 1 1 d . . . . .
Co1 Co 0.65995(3) 0.38842(4) 0.52197(2) 0.02341(14) Uani 1 1 d . . . . .
O1 O 0.57456(13) 0.5320(2) 0.47731(11) 0.0251(5) Uani 1 1 d . . . . .
H1 H 0.604363 0.582962 0.460260 0.030 Uiso 1 1 d R U . . .
O2 O 0.71102(15) 0.3540(2) 0.43651(12) 0.0273(5) Uani 1 1 d . . . . .
O3 O 0.58553(15) 0.3858(2) 0.35262(13) 0.0292(5) Uani 1 1 d . . . . .
O4 O 0.75515(14) 0.5274(2) 0.54317(12) 0.0261(5) Uani 1 1 d . . . . .
O5 O 0.67876(14) 0.7238(2) 0.57266(12) 0.0290(5) Uani 1 1 d . . . . .
O6 O 0.56949(14) 0.2450(2) 0.49546(12) 0.0266(5) Uani 1 1 d . . . . .
O7 O 0.61548(14) 0.4273(2) 0.60815(12) 0.0268(5) Uani 1 1 d . . . . .
O8 O 0.46393(16) 0.1330(2) 0.35930(13) 0.0311(5) Uani 1 1 d . . . . .
O9 O 0.4035(2) 0.0924(3) 0.24905(15) 0.0465(7) Uani 1 1 d . . . . .
O10 O 0.39709(15) 0.3076(3) 0.29435(12) 0.0311(5) Uani 1 1 d . . . . .
N1 N 0.73668(17) 0.2347(3) 0.57279(14) 0.0255(6) Uani 1 1 d . . . . .
N2 N 0.42082(19) 0.1752(3) 0.29932(16) 0.0319(6) Uani 1 1 d . . . . .
N3 N 0.7031(3) 0.7798(6) 0.3993(2) 0.0712(13) Uani 1 1 d . . . . .
C1 C 0.6704(2) 0.3628(3) 0.37234(19) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.7289(2) 0.3394(4) 0.3150(2) 0.0354(8) Uani 1 1 d . . . . .
H2 H 0.709404 0.412100 0.276594 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8309(3) 0.3622(5) 0.3411(3) 0.0542(12) Uani 1 1 d . . . . .
H3A H 0.840528 0.458252 0.362914 0.081 Uiso 1 1 calc R U . . .
H3B H 0.864759 0.355145 0.300803 0.081 Uiso 1 1 calc R U . . .
H3C H 0.853147 0.288049 0.376515 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7084(3) 0.1895(5) 0.2826(2) 0.0538(11) Uani 1 1 d . . . . .
H4A H 0.728951 0.115505 0.318573 0.081 Uiso 1 1 calc R U . . .
H4B H 0.741077 0.177180 0.241905 0.081 Uiso 1 1 calc R U . . .
H4C H 0.642138 0.179594 0.266676 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7504(2) 0.6578(3) 0.56286(18) 0.0258(7) Uani 1 1 d . . . . .
C6 C 0.8417(2) 0.7371(4) 0.57784(19) 0.0310(7) Uani 1 1 d . . . . .
H6 H 0.836098 0.828531 0.549329 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8578(3) 0.7776(4) 0.6568(2) 0.0429(9) Uani 1 1 d . . . . .
H7A H 0.807320 0.839179 0.667141 0.064 Uiso 1 1 calc R U . . .
H7B H 0.916042 0.830184 0.668185 0.064 Uiso 1 1 calc R U . . .
H7C H 0.860329 0.689514 0.685734 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9221(3) 0.6503(4) 0.5581(3) 0.0484(11) Uani 1 1 d . . . . .
H8A H 0.932555 0.564713 0.588749 0.073 Uiso 1 1 calc R U . . .
H8B H 0.977547 0.710510 0.564611 0.073 Uiso 1 1 calc R U . . .
H8C H 0.907863 0.619756 0.508155 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7058(2) 0.1017(3) 0.53119(19) 0.0288(7) Uani 1 1 d . . . . .
H9A H 0.726389 0.014473 0.559479 0.035 Uiso 1 1 calc R U . . .
H9B H 0.732806 0.099222 0.486687 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6011(2) 0.1035(4) 0.5136(2) 0.0302(7) Uani 1 1 d . . . . .
H10A H 0.580726 0.037340 0.473172 0.036 Uiso 1 1 calc R U . . .
H10B H 0.574382 0.069051 0.555204 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7125(2) 0.2297(4) 0.64730(18) 0.0313(7) Uani 1 1 d . . . . .
H11A H 0.662057 0.159816 0.649297 0.038 Uiso 1 1 calc R U . . .
H11B H 0.766588 0.198735 0.681740 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6829(2) 0.3799(3) 0.66566(19) 0.0300(7) Uani 1 1 d . . . . .
H12A H 0.656554 0.377723 0.710489 0.036 Uiso 1 1 calc R U . . .
H12B H 0.736202 0.446457 0.672038 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8376(2) 0.2615(4) 0.57529(19) 0.0292(7) Uani 1 1 d . . . . .
H13A H 0.855408 0.345460 0.606794 0.035 Uiso 1 1 calc R U . . .
H13B H 0.848405 0.288303 0.526851 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9000(2) 0.1359(3) 0.6011(2) 0.0328(8) Uani 1 1 d . . . . .
H14A H 0.890575 0.056559 0.565756 0.039 Uiso 1 1 calc R U . . .
H14B H 0.884358 0.099021 0.646649 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0003(2) 0.1834(4) 0.6120(2) 0.0424(9) Uani 1 1 d . . . . .
H15A H 1.013592 0.228755 0.567532 0.051 Uiso 1 1 calc R U . . .
H15B H 1.010007 0.257607 0.650023 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0673(2) 0.0604(5) 0.6320(3) 0.0552(12) Uani 1 1 d . . . . .
H16A H 1.056909 0.018283 0.677390 0.083 Uiso 1 1 calc R U . . .
H16B H 1.130380 0.097203 0.636782 0.083 Uiso 1 1 calc R U . . .
H16C H 1.057969 -0.013901 0.594771 0.083 Uiso 1 1 calc R U . . .
C17 C 0.5401(3) 0.7836(5) 0.3260(2) 0.0463(9) Uani 1 1 d . . . . .
H17A H 0.539649 0.726796 0.282424 0.069 Uiso 1 1 calc R U . . .
H17B H 0.521079 0.883102 0.313480 0.069 Uiso 1 1 calc R U . . .
H17C H 0.497295 0.740454 0.354704 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6319(3) 0.7841(4) 0.3666(2) 0.0422(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 O6 2.247(2) . ?
Y1 O7 2.265(2) 3_666 ?
Y1 O3 2.315(2) . ?
Y1 O5 2.322(2) 3_666 ?
Y1 O1 2.361(2) 3_666 ?
Y1 O1 2.367(2) . ?
Y1 O8 2.427(2) . ?
Y1 O10 2.468(2) . ?
Y1 N2 2.860(3) . ?
Y1 Co1 3.2145(11) . ?
Y1 Co1 3.2466(7) 3_666 ?
Y1 Y1 3.9796(9) 3_666 ?
Co1 O6 1.891(2) . ?
Co1 O7 1.891(2) . ?
Co1 O4 1.897(2) . ?
Co1 O2 1.920(2) . ?
Co1 O1 1.930(2) . ?
Co1 N1 1.971(3) . ?
O1 H1 0.7514 . ?
O2 C1 1.273(4) . ?
O3 C1 1.265(4) . ?
O4 C5 1.268(4) . ?
O5 C5 1.258(4) . ?
O6 C10 1.412(4) . ?
O7 C12 1.425(4) . ?
O8 N2 1.275(4) . ?
O9 N2 1.219(4) . ?
O10 N2 1.272(4) . ?
N1 C9 1.493(4) . ?
N1 C13 1.500(4) . ?
N1 C11 1.514(4) . ?
N3 C18 1.133(5) . ?
C1 C2 1.507(5) . ?
C2 C3 1.521(5) . ?
C2 C4 1.526(6) . ?
C2 H2 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 C6 1.518(4) . ?
C6 C8 1.526(5) . ?
C6 C7 1.528(5) . ?
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 C10 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.447(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
O6 Y1 O7 147.71(8) . 3_666 ?
O6 Y1 O3 83.98(8) . . ?
O7 Y1 O3 103.85(8) 3_666 . ?
O6 Y1 O5 107.80(8) . 3_666 ?
O7 Y1 O5 81.88(8) 3_666 3_666 ?
O3 Y1 O5 148.62(8) . 3_666 ?
O6 Y1 O1 83.18(8) . 3_666 ?
O7 Y1 O1 69.79(8) 3_666 3_666 ?
O3 Y1 O1 137.39(8) . 3_666 ?
O5 Y1 O1 73.80(8) 3_666 3_666 ?
O6 Y1 O1 70.89(8) . . ?
O7 Y1 O1 81.69(8) 3_666 . ?
O3 Y1 O1 72.06(8) . . ?
O5 Y1 O1 139.04(8) 3_666 . ?
O1 Y1 O1 65.34(8) 3_666 . ?
O6 Y1 O8 79.30(8) . . ?
O7 Y1 O8 132.86(8) 3_666 . ?
O3 Y1 O8 77.17(8) . . ?
O5 Y1 O8 76.71(8) 3_666 . ?
O1 Y1 O8 138.93(8) 3_666 . ?
O1 Y1 O8 138.77(8) . . ?
O6 Y1 O10 130.41(8) . . ?
O7 Y1 O10 81.57(8) 3_666 . ?
O3 Y1 O10 74.95(8) . . ?
O5 Y1 O10 75.47(8) 3_666 . ?
O1 Y1 O10 140.31(7) 3_666 . ?
O1 Y1 O10 137.91(8) . . ?
O8 Y1 O10 52.66(8) . . ?
O6 Y1 N2 104.90(8) . . ?
O7 Y1 N2 107.38(8) 3_666 . ?
O3 Y1 N2 74.17(8) . . ?
O5 Y1 N2 74.68(8) 3_666 . ?
O1 Y1 N2 148.43(8) 3_666 . ?
O1 Y1 N2 146.23(8) . . ?
O8 Y1 N2 26.33(8) . . ?
O10 Y1 N2 26.34(8) . . ?
O6 Y1 Co1 35.19(6) . . ?
O7 Y1 Co1 118.06(6) 3_666 . ?
O3 Y1 Co1 69.36(6) . . ?
O5 Y1 Co1 135.47(6) 3_666 . ?
O1 Y1 Co1 76.97(5) 3_666 . ?
O1 Y1 Co1 36.64(5) . . ?
O8 Y1 Co1 106.49(6) . . ?
O10 Y1 Co1 142.33(6) . . ?
N2 Y1 Co1 126.69(6) . . ?
O6 Y1 Co1 118.96(6) . 3_666 ?
O7 Y1 Co1 34.69(6) 3_666 3_666 ?
O3 Y1 Co1 131.28(6) . 3_666 ?
O5 Y1 Co1 69.01(6) 3_666 3_666 ?
O1 Y1 Co1 36.09(5) 3_666 3_666 ?
O1 Y1 Co1 76.24(5) . 3_666 ?
O8 Y1 Co1 144.63(6) . 3_666 ?
O10 Y1 Co1 108.47(6) . 3_666 ?
N2 Y1 Co1 129.34(6) . 3_666 ?
Co1 Y1 Co1 103.964(17) . 3_666 ?
O6 Y1 Y1 74.62(6) . 3_666 ?
O7 Y1 Y1 73.09(6) 3_666 3_666 ?
O3 Y1 Y1 104.68(6) . 3_666 ?
O5 Y1 Y1 106.48(6) 3_666 3_666 ?
O1 Y1 Y1 32.71(5) 3_666 3_666 ?
O1 Y1 Y1 32.62(5) . 3_666 ?
O8 Y1 Y1 153.44(6) . 3_666 ?
O10 Y1 Y1 153.87(6) . 3_666 ?
N2 Y1 Y1 178.82(6) . 3_666 ?
Co1 Y1 Y1 52.345(18) . 3_666 ?
Co1 Y1 Y1 51.619(19) 3_666 3_666 ?
O6 Co1 O7 92.18(10) . . ?
O6 Co1 O4 175.84(10) . . ?
O7 Co1 O4 91.87(10) . . ?
O6 Co1 O2 90.68(10) . . ?
O7 Co1 O2 177.00(10) . . ?
O4 Co1 O2 85.25(10) . . ?
O6 Co1 O1 88.96(9) . . ?
O7 Co1 O1 87.69(9) . . ?
O4 Co1 O1 92.10(9) . . ?
O2 Co1 O1 93.27(9) . . ?
O6 Co1 N1 87.17(10) . . ?
O7 Co1 N1 87.85(10) . . ?
O4 Co1 N1 92.08(10) . . ?
O2 Co1 N1 91.39(10) . . ?
O1 Co1 N1 173.98(10) . . ?
O6 Co1 Y1 43.23(6) . . ?
O7 Co1 Y1 98.57(7) . . ?
O4 Co1 Y1 136.78(7) . . ?
O2 Co1 Y1 84.14(7) . . ?
O1 Co1 Y1 47.03(6) . . ?
N1 Co1 Y1 129.91(8) . . ?
O6 Co1 Y1 99.51(7) . 3_666 ?
O7 Co1 Y1 42.96(7) . 3_666 ?
O4 Co1 Y1 84.09(7) . 3_666 ?
O2 Co1 Y1 137.27(7) . 3_666 ?
O1 Co1 Y1 46.09(6) . 3_666 ?
N1 Co1 Y1 130.21(8) . 3_666 ?
Y1 Co1 Y1 76.037(17) . 3_666 ?
Co1 O1 Y1 97.83(9) . 3_666 ?
Co1 O1 Y1 96.33(9) . . ?
Y1 O1 Y1 114.66(8) 3_666 . ?
Co1 O1 H1 103.7 . . ?
Y1 O1 H1 110.9 3_666 . ?
Y1 O1 H1 126.6 . . ?
C1 O2 Co1 127.7(2) . . ?
C1 O3 Y1 128.9(2) . . ?
C5 O4 Co1 129.3(2) . . ?
C5 O5 Y1 129.7(2) . 3_666 ?
C10 O6 Co1 113.16(18) . . ?
C10 O6 Y1 141.8(2) . . ?
Co1 O6 Y1 101.59(10) . . ?
C12 O7 Co1 108.15(19) . . ?
C12 O7 Y1 135.03(19) . 3_666 ?
Co1 O7 Y1 102.35(9) . 3_666 ?
N2 O8 Y1 96.10(18) . . ?
N2 O10 Y1 94.28(18) . . ?
C9 N1 C13 111.7(2) . . ?
C9 N1 C11 111.9(2) . . ?
C13 N1 C11 110.7(2) . . ?
C9 N1 Co1 103.33(19) . . ?
C13 N1 Co1 112.67(19) . . ?
C11 N1 Co1 106.23(19) . . ?
O9 N2 O10 121.6(3) . . ?
O9 N2 O8 121.4(3) . . ?
O10 N2 O8 116.9(3) . . ?
O9 N2 Y1 178.6(2) . . ?
O10 N2 Y1 59.38(16) . . ?
O8 N2 Y1 57.57(15) . . ?
O3 C1 O2 126.0(3) . . ?
O3 C1 C2 117.4(3) . . ?
O2 C1 C2 116.6(3) . . ?
C1 C2 C3 113.1(3) . . ?
C1 C2 C4 108.8(3) . . ?
C3 C2 C4 112.3(3) . . ?
C1 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C4 C2 H2 107.5 . . ?
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 . . ?
O5 C5 O4 126.3(3) . . ?
O5 C5 C6 118.5(3) . . ?
O4 C5 C6 115.2(3) . . ?
C5 C6 C8 113.5(3) . . ?
C5 C6 C7 107.4(3) . . ?
C8 C6 C7 111.3(3) . . ?
C5 C6 H6 108.2 . . ?
C8 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
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 . . ?
N1 C9 C10 108.7(3) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 110.3(3) . . ?
O6 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O6 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 N1 107.8(3) . . ?
C12 C11 H11A 110.1 . . ?
N1 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
N1 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
O7 C12 C11 107.3(3) . . ?
O7 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
O7 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N1 C13 C14 115.6(3) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 110.5(3) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 113.4(3) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C17 177.6(5) . . ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.104



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SD-249_sb
_database_code_depnum_ccdc_archive 'CCDC 2239019'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H91.50 Co3 N7.50 Nd2 O26'
_chemical_formula_weight         1643.04

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.900(3)
_cell_length_b                   15.490(3)
_cell_length_c                   16.960(3)
_cell_angle_alpha                110.90(3)
_cell_angle_beta                 110.74(3)
_cell_angle_gamma                96.08(3)
_cell_volume                     3296.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    623
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      15.39

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1670
_exptl_transmission_factor_min   0.5296
_exptl_transmission_factor_max   0.7450
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.367
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33300
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         24.253
_diffrn_reflns_theta_full        24.253
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10546
_reflns_number_gt                6733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10546
_refine_ls_number_parameters     822
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.174



