# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2061609'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_Complex3            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11
         Low    'MainMol' Ueq as Compared to Neighbors of        C16
         Low    'MainMol' Ueq as Compared to Neighbors of        C21
         Low    'MainMol' Ueq as Compared to Neighbors of        C32
RESPONSE: This is due to the presence of t-butyl moiety.
;
_vrf_PLAT420_Complex3            
;
PROBLEM: D-H Without Acceptor       O13      --H13A
RESPONSE: The hydrogen atoms on O13 were fixed into calculated positions 
          and not identified from electron density map.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H108 Co4 Ho3 N2 O30, C22 H44 Ho O10, 2(C H4 O), 2(H2O)'
_chemical_formula_sum            'C84 H164 Co4 Ho4 N2 O44'
_chemical_formula_weight         2801.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   19.075(3)
_cell_length_b                   12.3733(18)
_cell_length_c                   27.043(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.465(5)
_cell_angle_gamma                90
_cell_volume                     6088.4(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    94615
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      25.141

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2812
_exptl_transmission_factor_min   0.457
_exptl_transmission_factor_max   0.498
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.172
_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 (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94615
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_full        25.141
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10806
_reflns_number_gt                8719
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0543P)²+45.9838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10806
_refine_ls_number_parameters     675
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_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
Ho1 Ho 0.7500 -0.02997(4) 0.2500 0.03804(13) Uani 1 2 d S T P . .
Ho2 Ho 0.62214(2) 0.21386(3) 0.24695(2) 0.04719(13) Uani 1 1 d . . . . .
Ho3 Ho 0.2500 0.71190(6) 0.2500 0.06144(18) Uani 1 2 d DS T P . .
Co2 Co 0.56057(5) -0.03327(8) 0.19985(4) 0.0417(2) Uani 1 1 d . . . . .
Co1 Co 0.62523(6) -0.01232(9) 0.31907(4) 0.0457(3) Uani 1 1 d . . . . .
O15 O 0.7014(3) 0.0842(4) 0.2985(2) 0.0423(12) Uani 1 1 d D . . . .
O16 O 0.7179(3) -0.1497(5) 0.1797(2) 0.0508(13) Uani 1 1 d . . . . .
H16A H 0.7409 -0.1337 0.1565 0.076 Uiso 1 1 d R U . . .
H16B H 0.6708 -0.1424 0.1615 0.076 Uiso 1 1 d R U . . .
O4 O 0.6429(3) 0.0570(4) 0.1990(2) 0.0431(12) Uani 1 1 d D . . . .
O5 O 0.6332(3) -0.1083(4) 0.25509(19) 0.0402(11) Uani 1 1 d . . . . .
O1 O 0.5758(3) -0.1271(5) 0.1491(2) 0.0516(14) Uani 1 1 d . . . . .
O3 O 0.5494(3) 0.0582(4) 0.2538(2) 0.0445(12) Uani 1 1 d . . . . .
O7 O 0.5229(3) 0.2146(5) 0.1710(3) 0.0620(16) Uani 1 1 d . . . . .
O11 O 0.6956(3) -0.1069(5) 0.3810(2) 0.0587(15) Uani 1 1 d . . . . .
O6 O 0.4944(3) 0.0442(5) 0.1448(2) 0.0553(14) Uani 1 1 d . . . . .
O9 O 0.5863(4) 0.2362(5) 0.3228(3) 0.0682(17) Uani 1 1 d . . . . .
O21 O 0.1342(3) 0.6513(7) 0.2546(3) 0.076(2) Uani 1 1 d D . . . .
O12 O 0.6800(4) 0.2818(5) 0.1916(3) 0.0699(18) Uani 1 1 d . . . . .
O14 O 0.7930(4) 0.3340(5) 0.2014(3) 0.0728(19) Uani 1 1 d . . . . .
O8 O 0.6053(4) 0.0889(6) 0.3712(3) 0.078(2) Uani 1 1 d . . . . .
O10 O 0.5779(4) -0.1369(6) 0.3541(2) 0.0691(18) Uani 1 1 d . . . . .
O20 O 0.3162(5) 0.5275(8) 0.1639(3) 0.104(3) Uani 1 1 d . . . . .
O13 O 0.5524(5) 0.3771(6) 0.2404(4) 0.100(3) Uani 1 1 d . . . . .
H13A H 0.5770 0.4291 0.2628 0.149 Uiso 1 1 d R U . . .
H13B H 0.5119 0.3673 0.2509 0.149 Uiso 1 1 d R U . . .
O17 O 0.3348(4) 0.8305(8) 0.3053(3) 0.096(3) Uani 1 1 d . . . . .
O19 O 0.2200(4) 0.5878(8) 0.1843(3) 0.090(2) Uani 1 1 d . . . . .
N N 0.4773(4) -0.1075(6) 0.2058(3) 0.0524(17) Uani 1 1 d . . . . .
O18 O 0.2277(4) 0.8224(8) 0.3157(3) 0.101(3) Uani 1 1 d . . . . .
C1 C 0.5264(5) -0.1951(7) 0.1216(3) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.6402(5) -0.1538(7) 0.3866(3) 0.053(2) Uani 1 1 d . . . . .
C10 C 0.4877(5) 0.1465(9) 0.1398(4) 0.060(2) Uani 1 1 d . . . . .
C9 C 0.4737(5) 0.0532(7) 0.2537(4) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.4427 0.0943 0.2249 0.066 Uiso 1 1 calc R U . . .
H9B H 0.4688 0.0834 0.2857 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5434(6) -0.2477(9) 0.0796(4) 0.072(3) Uani 1 1 d . . . . .
H6 H 0.5868 -0.2313 0.0723 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6247(5) -0.2264(7) 0.2575(4) 0.060(2) Uani 1 1 d . . . . .
H30A H 0.5771 -0.2428 0.2609 0.090 Uiso 1 1 calc R U . . .
H30B H 0.6621 -0.2547 0.2868 0.090 Uiso 1 1 calc R U . . .
H30C H 0.6292 -0.2587 0.2263 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2490(6) 0.5427(9) 0.1542(4) 0.071(3) Uani 1 1 d . . . . .
C21 C 0.6452(6) -0.2246(8) 0.4336(4) 0.069(3) Uani 1 1 d . . . . .
C25 C 0.7269(6) 0.3461(7) 0.1842(4) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.4507(5) -0.0667(8) 0.2488(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.4737 -0.1055 0.2808 0.071 Uiso 1 1 calc R U . . .
H8B H 0.3978 -0.0740 0.2403 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4403(5) -0.1777(8) 0.1740(3) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.3963 -0.2011 0.1784 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5903(5) 0.1878(9) 0.3638(4) 0.064(2) Uani 1 1 d . . . . .
C41 C 0.0667(7) 0.6406(13) 0.2143(5) 0.115(5) Uani 1 1 d D . . . .
H41A H 0.0597 0.7023 0.1918 0.173 Uiso 1 1 calc R U . . .
H41B H 0.0269 0.6361 0.2291 0.173 Uiso 1 1 calc R U . . .
H41C H 0.0679 0.5763 0.1947 0.173 Uiso 1 1 calc R U . . .
C2 C 0.4614(5) -0.2229(9) 0.1322(4) 0.065(2) Uani 1 1 d . . . . .
C36 C 0.2920(6) 0.8583(10) 0.3291(4) 0.074(3) Uani 1 1 d . . . . .
O23 O 0.4014(7) 0.3647(14) 0.2160(6) 0.169(6) Uani 1 1 d . . . . .
H23 H 0.3779 0.4153 0.1996 0.254 Uiso 1 1 calc R U . . .
C5 C 0.4954(7) -0.3231(11) 0.0497(5) 0.093(4) Uani 1 1 d . . . . .
H5 H 0.5064 -0.3557 0.0219 0.112 Uiso 1 1 calc R U . . .
C11 C 0.4273(6) 0.1845(10) 0.0910(4) 0.078(3) Uani 1 1 d . . . . .
O22A O 0.8141(9) 0.0904(15) 0.3981(5) 0.117(6) Uani 0.61(2) 1 d . U P A 1
O22B O 0.8408(14) 0.096(2) 0.4423(9) 0.109(9) Uani 0.39(2) 1 d . U P A 2
C16 C 0.5728(8) 0.2470(10) 0.4086(5) 0.087(4) Uani 1 1 d . . . . .
C3 C 0.4145(7) -0.3000(11) 0.1007(5) 0.093(4) Uani 1 1 d . . . . .
H3 H 0.3707 -0.3171 0.1074 0.112 Uiso 1 1 calc R U . . .
C32 C 0.1977(6) 0.5028(10) 0.1019(4) 0.077(3) Uani 1 1 d . . . . .
C24 C 0.7220(9) -0.2699(15) 0.4551(7) 0.148(7) Uani 1 1 d . . . . .
H24A H 0.7567 -0.2116 0.4638 0.221 Uiso 1 1 calc R U . . .
H24B H 0.7329 -0.3154 0.4296 0.221 Uiso 1 1 calc R U . . .
H24C H 0.7250 -0.3116 0.4857 0.221 Uiso 1 1 calc R U . . .
C37 C 0.3159(7) 0.9375(12) 0.3739(6) 0.098(4) Uani 1 1 d . . . . .
C39 C 0.3974(8) 0.9217(15) 0.4023(6) 0.130(6) Uani 1 1 d . . . . .
H39A H 0.4125 0.9728 0.4302 0.195 Uiso 1 1 calc R U . . .
H39B H 0.4255 0.9326 0.3787 0.195 Uiso 1 1 calc R U . . .
H39C H 0.4053 0.8496 0.4161 0.195 Uiso 1 1 calc R U . . .
C4 C 0.4311(8) -0.3507(12) 0.0608(5) 0.112(5) Uani 1 1 d . . . . .
H4A H 0.3998 -0.4029 0.0413 0.134 Uiso 1 1 calc R U . . .
C38 C 0.3014(11) 1.0510(12) 0.3495(8) 0.152(7) Uani 1 1 d . . . . .
H38A H 0.3172 1.1047 0.3761 0.228 Uiso 1 1 calc R U . . .
H38B H 0.2498 1.0594 0.3323 0.228 Uiso 1 1 calc R U . . .
H38C H 0.3282 1.0595 0.3248 0.228 Uiso 1 1 calc R U . . .
C40 C 0.2716(9) 0.9242(14) 0.4107(6) 0.122(5) Uani 1 1 d . . . . .
H40A H 0.2834 0.8563 0.4284 0.182 Uiso 1 1 calc R U . . .
H40B H 0.2202 0.9257 0.3918 0.182 Uiso 1 1 calc R U . . .
H40C H 0.2826 0.9820 0.4355 0.182 Uiso 1 1 calc R U . . .
C12 C 0.4269(12) 0.1152(16) 0.0466(5) 0.173(10) Uani 1 1 d . . . . .
H12A H 0.4152 0.0423 0.0535 0.259 Uiso 1 1 calc R U . . .
H12B H 0.4745 0.1168 0.0414 0.259 Uiso 1 1 calc R U . . .
H12C H 0.3907 0.1412 0.0160 0.259 Uiso 1 1 calc R U . . .
C26 C 0.6949(7) 0.4438(11) 0.1501(5) 0.098(4) Uani 1 1 d D U . . .
C14 C 0.4354(9) 0.3014(12) 0.0797(6) 0.139(7) Uani 1 1 d . . . . .
H14A H 0.4796 0.3115 0.0703 0.208 Uiso 1 1 calc R U . . .
H14B H 0.4378 0.3435 0.1100 0.208 Uiso 1 1 calc R U . . .
H14C H 0.3939 0.3241 0.0516 0.208 Uiso 1 1 calc R U . . .
C13 C 0.3563(7) 0.1749(17) 0.1056(7) 0.149(8) Uani 1 1 d . . . . .
H13C H 0.3169 0.2083 0.0793 0.223 Uiso 1 1 calc R U . . .
H13D H 0.3622 0.2105 0.1382 0.223 Uiso 1 1 calc R U . . .
H13E H 0.3451 0.1000 0.1086 0.223 Uiso 1 1 calc R U . . .
C19 C 0.5570(14) 0.3641(13) 0.3968(7) 0.180(10) Uani 1 1 d . . . . .
H19A H 0.5176 0.3713 0.3651 0.270 Uiso 1 1 calc R U . . .
H19B H 0.6002 0.3990 0.3932 0.270 Uiso 1 1 calc R U . . .
H19C H 0.5432 0.3974 0.4246 0.270 Uiso 1 1 calc R U . . .
C35 C 0.2355(9) 0.5190(15) 0.0602(5) 0.128(6) Uani 1 1 d . . . . .
H35A H 0.2057 0.4883 0.0282 0.191 Uiso 1 1 calc R U . . .
H35B H 0.2826 0.4841 0.0706 0.191 Uiso 1 1 calc R U . . .
H35C H 0.2419 0.5949 0.0555 0.191 Uiso 1 1 calc R U . . .
C22 C 0.5908(11) -0.3145(15) 0.4198(7) 0.177(10) Uani 1 1 d . . . . .
H22A H 0.5918 -0.3540 0.4506 0.266 Uiso 1 1 calc R U . . .
H22B H 0.6031 -0.3621 0.3956 0.266 Uiso 1 1 calc R U . . .
H22C H 0.5425 -0.2853 0.4044 0.266 Uiso 1 1 calc R U . . .
C33 C 0.1244(9) 0.5574(17) 0.0878(6) 0.152(8) Uani 1 1 d . . . . .
H33A H 0.1030 0.5487 0.1154 0.229 Uiso 1 1 calc R U . . .
H33B H 0.0928 0.5256 0.0567 0.229 Uiso 1 1 calc R U . . .
H33C H 0.1305 0.6330 0.0821 0.229 Uiso 1 1 calc R U . . .
C23 C 0.6311(14) -0.1503(16) 0.4742(6) 0.186(11) Uani 1 1 d . . . . .
H23A H 0.5806 -0.1274 0.4632 0.279 Uiso 1 1 calc R U . . .
H23B H 0.6625 -0.0882 0.4785 0.279 Uiso 1 1 calc R U . . .
H23C H 0.6411 -0.1882 0.5065 0.279 Uiso 1 1 calc R U . . .
C34 C 0.1875(12) 0.3801(13) 0.1072(7) 0.159(8) Uani 1 1 d . . . . .
H34A H 0.1636 0.3671 0.1332 0.239 Uiso 1 1 calc R U . . .
H34B H 0.2346 0.3453 0.1170 0.239 Uiso 1 1 calc R U . . .
H34C H 0.1579 0.3515 0.0746 0.239 Uiso 1 1 calc R U . . .
C17 C 0.5060(15) 0.1975(18) 0.4166(11) 0.238(16) Uani 1 1 d . . . . .
H17A H 0.5183 0.1285 0.4332 0.357 Uiso 1 1 calc R U . . .
H17B H 0.4693 0.1881 0.3837 0.357 Uiso 1 1 calc R U . . .
H17C H 0.4872 0.2440 0.4381 0.357 Uiso 1 1 calc R U . . .
C18 C 0.6355(15) 0.2350(19) 0.4558(7) 0.211(13) Uani 1 1 d . . . . .
H18A H 0.6277 0.2789 0.4830 0.316 Uiso 1 1 calc R U . . .
H18B H 0.6797 0.2576 0.4488 0.316 Uiso 1 1 calc R U . . .
H18C H 0.6400 0.1606 0.4665 0.316 Uiso 1 1 calc R U . . .
C27 C 0.7398(15) 0.5367(15) 0.1658(9) 0.209(10) Uani 1 1 d . U . . .
H27A H 0.7386 0.5592 0.1995 0.314 Uiso 1 1 calc R U . . .
H27B H 0.7894 0.5198 0.1670 0.314 Uiso 1 1 calc R U . . .
H27C H 0.7216 0.5940 0.1413 0.314 Uiso 1 1 calc R U . . .
C29A C 0.6319(18) 0.500(2) 0.1684(12) 0.114(9) Uani 0.49(2) 1 d . U P B 1
H29A H 0.5905 0.4518 0.1621 0.171 Uiso 0.49(2) 1 calc R U P B 1
H29B H 0.6500 0.5157 0.2048 0.171 Uiso 0.49(2) 1 calc R U P B 1
H29C H 0.6169 0.5656 0.1494 0.171 Uiso 0.49(2) 1 calc R U P B 1
C29B C 0.6238(17) 0.417(2) 0.1092(11) 0.118(10) Uani 0.51(2) 1 d . U P B 2
H29D H 0.6122 0.3419 0.1120 0.177 Uiso 0.51(2) 1 calc R U P B 2
H29E H 0.5850 0.4609 0.1141 0.177 Uiso 0.51(2) 1 calc R U P B 2
H29F H 0.6289 0.4302 0.0755 0.177 Uiso 0.51(2) 1 calc R U P B 2
C28 C 0.7076(6) 0.4293(9) 0.0988(4) 0.119(3) Uani 1 1 d D U . . .
H28A H 0.6805 0.3676 0.0817 0.179 Uiso 1 1 calc R U . . .
H28B H 0.6913 0.4926 0.0780 0.179 Uiso 1 1 calc R U . . .
H28C H 0.7590 0.4184 0.1037 0.179 Uiso 1 1 calc R U . . .
C43 C 0.3652(12) 0.3250(17) 0.2516(9) 0.164(8) Uani 1 1 d . . . . .
H43A H 0.4002 0.2887 0.2797 0.246 Uiso 1 1 calc R U . . .
H43B H 0.3272 0.2754 0.2340 0.246 Uiso 1 1 calc R U . . .
H43C H 0.3440 0.3844 0.2649 0.246 Uiso 1 1 calc R U . . .
H21 H 0.129(3) 0.628(16) 0.283(2) 0.246 Uiso 1 1 d D U . . .
H4 H 0.646(4) 0.069(6) 0.1706(14) 0.03(2) Uiso 1 1 d D . . . .
H15 H 0.727(4) 0.109(7) 0.324(2) 0.06(3) Uiso 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
Ho1 O15 2.303(5) 2_655 ?
Ho1 O15 2.303(5) . ?
Ho1 O16 2.342(5) . ?
Ho1 O16 2.342(5) 2_655 ?
Ho1 O4 2.354(5) 2_655 ?
Ho1 O4 2.354(5) . ?
Ho1 O5 2.471(5) 2_655 ?
Ho1 O5 2.471(5) . ?
Ho1 Co1 3.4451(11) . ?
Ho1 Co1 3.4452(11) 2_655 ?
Ho1 Co2 3.4578(11) 2_655 ?
Ho1 Co2 3.4578(11) . ?
Ho2 O12 2.270(7) . ?
Ho2 O14 2.328(7) 2_655 ?
Ho2 O7 2.339(6) . ?
Ho2 O15 2.353(5) . ?
Ho2 O9 2.365(7) . ?
Ho2 O13 2.395(7) . ?
Ho2 O3 2.413(5) . ?
Ho2 O4 2.433(5) . ?
Ho2 Co2 3.3844(12) . ?
Ho2 Co1 3.4015(12) . ?
Ho3 O19 2.288(8) . ?
Ho3 O19 2.288(8) 2 ?
Ho3 O17 2.357(8) . ?
Ho3 O17 2.357(8) 2 ?
Ho3 O21 2.370(6) . ?
Ho3 O21 2.370(6) 2 ?
Ho3 O18 2.379(8) 2 ?
Ho3 O18 2.379(8) . ?
Ho3 C36 2.733(11) 2 ?
Ho3 C36 2.733(11) . ?
Co2 N 1.883(7) . ?
Co2 O1 1.885(6) . ?
Co2 O6 1.898(6) . ?
Co2 O3 1.908(5) . ?
Co2 O4 1.934(5) . ?
Co2 O5 1.942(5) . ?
Co1 O8 2.006(7) . ?
Co1 O15 2.082(6) . ?
Co1 O3 2.106(5) . ?
Co1 O5 2.141(5) . ?
Co1 O10 2.145(7) . ?
Co1 O11 2.150(6) . ?
Co1 C20 2.484(9) . ?
O15 H15 0.79(2) . ?
O16 H16A 0.8904 . ?
O16 H16B 0.8894 . ?
O4 H4 0.80(2) . ?
O5 C30 1.474(10) . ?
O1 C1 1.314(10) . ?
O3 C9 1.445(10) . ?
O7 C10 1.238(11) . ?
O11 C20 1.254(11) . ?
O6 C10 1.276(11) . ?
O9 C15 1.242(12) . ?
O21 C41 1.422(13) . ?
O21 H21 0.852(11) . ?
O12 C25 1.258(11) . ?
O14 C25 1.216(12) . ?
O14 Ho2 2.328(7) 2_655 ?
O8 C15 1.259(12) . ?
O10 C20 1.267(10) . ?
O20 C31 1.244(13) . ?
O13 H13A 0.9115 . ?
O13 H13B 0.9086 . ?
O17 C36 1.232(12) . ?
O19 C31 1.244(12) . ?
N C7 1.276(11) . ?
N C8 1.490(11) . ?
O18 C36 1.251(13) . ?
C1 C2 1.398(13) . ?
C1 C6 1.429(13) . ?
C20 C21 1.521(12) . ?
C10 C11 1.541(12) . ?
C9 C8 1.543(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 C5 1.385(15) . ?
C6 H6 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.539(14) . ?
C21 C22 1.490(17) . ?
C21 C24 1.511(18) . ?
C21 C23 1.517(18) . ?
C25 C26 1.532(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C2 1.422(13) . ?
C7 H7 0.9300 . ?
C15 C16 1.536(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C2 C3 1.406(14) . ?
C36 C37 1.518(16) . ?
O23 C43 1.43(2) . ?
O23 H23 0.8200 . ?
C5 C4 1.391(17) . ?
C5 H5 0.9300 . ?
C11 C12 1.473(19) . ?
C11 C14 1.496(17) . ?
C11 C13 1.525(18) . ?
C16 C18 1.47(2) . ?
C16 C17 1.49(2) . ?
C16 C19 1.50(2) . ?
C3 C4 1.366(17) . ?
C3 H3 0.9300 . ?
C32 C33 1.494(18) . ?
C32 C35 1.524(17) . ?
C32 C34 1.543(19) . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9601 . ?
C37 C40 1.497(18) . ?
C37 C39 1.525(19) . ?
C37 C38 1.54(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C4 H4A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 C27 1.42(2) . ?
C26 C28 1.488(13) . ?
C26 C29B 1.51(3) . ?
C26 C29A 1.59(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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
O15 Ho1 O15 104.3(3) 2_655 . ?
O15 Ho1 O16 88.74(19) 2_655 . ?
O15 Ho1 O16 142.97(18) . . ?
O15 Ho1 O16 142.98(18) 2_655 2_655 ?
O15 Ho1 O16 88.73(19) . 2_655 ?
O16 Ho1 O16 101.5(3) . 2_655 ?
O15 Ho1 O4 68.09(19) 2_655 2_655 ?
O15 Ho1 O4 79.18(19) . 2_655 ?
O16 Ho1 O4 137.27(18) . 2_655 ?
O16 Ho1 O4 81.00(19) 2_655 2_655 ?
O15 Ho1 O4 79.17(19) 2_655 . ?
O15 Ho1 O4 68.09(18) . . ?
O16 Ho1 O4 81.00(19) . . ?
O16 Ho1 O4 137.27(18) 2_655 . ?
O4 Ho1 O4 125.6(3) 2_655 . ?
O15 Ho1 O5 71.67(17) 2_655 2_655 ?
O15 Ho1 O5 142.74(18) . 2_655 ?
O16 Ho1 O5 74.17(17) . 2_655 ?
O16 Ho1 O5 77.09(17) 2_655 2_655 ?
O4 Ho1 O5 64.78(17) 2_655 2_655 ?
O4 Ho1 O5 141.69(17) . 2_655 ?
O15 Ho1 O5 142.74(17) 2_655 . ?
O15 Ho1 O5 71.67(17) . . ?
O16 Ho1 O5 77.09(17) . . ?
O16 Ho1 O5 74.17(17) 2_655 . ?
O4 Ho1 O5 141.69(17) 2_655 . ?
O4 Ho1 O5 64.78(17) . . ?
O5 Ho1 O5 133.8(2) 2_655 . ?
O15 Ho1 Co1 136.98(14) 2_655 . ?
O15 Ho1 Co1 36.00(14) . . ?
O16 Ho1 Co1 115.16(13) . . ?
O16 Ho1 Co1 69.82(13) 2_655 . ?
O4 Ho1 Co1 105.79(13) 2_655 . ?
O4 Ho1 Co1 70.73(13) . . ?
O5 Ho1 Co1 146.74(11) 2_655 . ?
O5 Ho1 Co1 38.14(11) . . ?
O15 Ho1 Co1 36.01(14) 2_655 2_655 ?
O15 Ho1 Co1 136.99(14) . 2_655 ?
O16 Ho1 Co1 69.82(13) . 2_655 ?
O16 Ho1 Co1 115.16(13) 2_655 2_655 ?
O4 Ho1 Co1 70.73(13) 2_655 2_655 ?
O4 Ho1 Co1 105.79(13) . 2_655 ?
O5 Ho1 Co1 38.14(11) 2_655 2_655 ?
O5 Ho1 Co1 146.74(11) . 2_655 ?
Co1 Ho1 Co1 172.73(4) . 2_655 ?
O15 Ho1 Co2 71.27(13) 2_655 2_655 ?
O15 Ho1 Co2 109.61(13) . 2_655 ?
O16 Ho1 Co2 107.39(13) . 2_655 ?
O16 Ho1 Co2 71.71(13) 2_655 2_655 ?
O4 Ho1 Co2 32.31(13) 2_655 2_655 ?
O4 Ho1 Co2 148.87(13) . 2_655 ?
O5 Ho1 Co2 33.25(12) 2_655 2_655 ?
O5 Ho1 Co2 145.80(12) . 2_655 ?
Co1 Ho1 Co2 126.78(3) . 2_655 ?
Co1 Ho1 Co2 53.33(3) 2_655 2_655 ?
O15 Ho1 Co2 109.60(13) 2_655 . ?
O15 Ho1 Co2 71.27(13) . . ?
O16 Ho1 Co2 71.71(13) . . ?
O16 Ho1 Co2 107.39(13) 2_655 . ?
O4 Ho1 Co2 148.87(13) 2_655 . ?
O4 Ho1 Co2 32.31(13) . . ?
O5 Ho1 Co2 145.80(12) 2_655 . ?
O5 Ho1 Co2 33.25(12) . . ?
Co1 Ho1 Co2 53.33(3) . . ?
Co1 Ho1 Co2 126.78(3) 2_655 . ?
Co2 Ho1 Co2 178.65(4) 2_655 . ?
O12 Ho2 O14 76.8(3) . 2_655 ?
O12 Ho2 O7 81.1(2) . . ?
O14 Ho2 O7 139.3(2) 2_655 . ?
O12 Ho2 O15 106.8(2) . . ?
O14 Ho2 O15 82.7(2) 2_655 . ?
O7 Ho2 O15 136.9(2) . . ?
O12 Ho2 O9 148.5(2) . . ?
O14 Ho2 O9 74.7(3) 2_655 . ?
O7 Ho2 O9 113.1(2) . . ?
O15 Ho2 O9 82.4(2) . . ?
O12 Ho2 O13 90.4(3) . . ?
O14 Ho2 O13 77.1(3) 2_655 . ?
O7 Ho2 O13 69.3(3) . . ?
O15 Ho2 O13 149.6(3) . . ?
O9 Ho2 O13 70.6(3) . . ?
O12 Ho2 O3 138.6(2) . . ?
O14 Ho2 O3 140.9(2) 2_655 . ?
O7 Ho2 O3 74.8(2) . . ?
O15 Ho2 O3 72.10(18) . . ?
O9 Ho2 O3 72.8(2) . . ?
O13 Ho2 O3 111.1(3) . . ?
O12 Ho2 O4 75.8(2) . . ?
O14 Ho2 O4 129.3(2) 2_655 . ?
O7 Ho2 O4 75.7(2) . . ?
O15 Ho2 O4 66.00(18) . . ?
O9 Ho2 O4 133.8(2) . . ?
O13 Ho2 O4 144.0(2) . . ?
O3 Ho2 O4 66.03(17) . . ?
O12 Ho2 Co2 105.59(18) . . ?
O14 Ho2 Co2 154.52(18) 2_655 . ?
O7 Ho2 Co2 64.83(16) . . ?
O15 Ho2 Co2 72.29(14) . . ?
O9 Ho2 Co2 105.89(17) . . ?
O13 Ho2 Co2 127.7(2) . . ?
O3 Ho2 Co2 33.40(12) . . ?
O4 Ho2 Co2 34.11(12) . . ?
O12 Ho2 Co1 138.96(18) . . ?
O14 Ho2 Co1 106.99(19) 2_655 . ?
O7 Ho2 Co1 112.13(16) . . ?
O15 Ho2 Co1 37.08(13) . . ?
O9 Ho2 Co1 63.81(16) . . ?
O13 Ho2 Co1 130.6(2) . . ?
O3 Ho2 Co1 37.88(12) . . ?
O4 Ho2 Co1 70.84(13) . . ?
Co2 Ho2 Co1 54.32(3) . . ?
O12 Ho2 Ho1 82.80(18) . . ?
O14 Ho2 Ho1 99.50(17) 2_655 . ?
O7 Ho2 Ho1 111.16(16) . . ?
O15 Ho2 Ho1 33.48(13) . . ?
O9 Ho2 Ho1 114.68(16) . . ?
O13 Ho2 Ho1 173.0(2) . . ?
O3 Ho2 Ho1 75.46(12) . . ?
O4 Ho2 Ho1 35.47(12) . . ?
Co2 Ho2 Ho1 56.51(2) . . ?
Co1 Ho2 Ho1 56.17(2) . . ?
O19 Ho3 O19 95.7(5) . 2 ?
O19 Ho3 O17 151.0(3) . . ?
O19 Ho3 O17 87.8(3) 2 . ?
O19 Ho3 O17 87.8(3) . 2 ?
O19 Ho3 O17 151.0(3) 2 2 ?
O17 Ho3 O17 103.0(5) . 2 ?
O19 Ho3 O21 79.0(3) . . ?
O19 Ho3 O21 76.5(3) 2 . ?
O17 Ho3 O21 129.6(3) . . ?
O17 Ho3 O21 75.9(3) 2 . ?
O19 Ho3 O21 76.5(3) . 2 ?
O19 Ho3 O21 79.0(3) 2 2 ?
O17 Ho3 O21 75.9(3) . 2 ?
O17 Ho3 O21 129.6(3) 2 2 ?
O21 Ho3 O21 143.1(4) . 2 ?
O19 Ho3 O18 82.2(3) . 2 ?
O19 Ho3 O18 155.1(3) 2 2 ?
O17 Ho3 O18 82.7(3) . 2 ?
O17 Ho3 O18 53.9(3) 2 2 ?
O21 Ho3 O18 126.8(3) . 2 ?
O21 Ho3 O18 76.4(3) 2 2 ?
O19 Ho3 O18 155.1(3) . . ?
O19 Ho3 O18 82.2(3) 2 . ?
O17 Ho3 O18 53.9(3) . . ?
O17 Ho3 O18 82.7(3) 2 . ?
O21 Ho3 O18 76.4(3) . . ?
O21 Ho3 O18 126.8(3) 2 . ?
O18 Ho3 O18 109.8(5) 2 . ?
O19 Ho3 C36 83.7(3) . 2 ?
O19 Ho3 C36 177.6(3) 2 2 ?
O17 Ho3 C36 93.9(3) . 2 ?
O17 Ho3 C36 26.7(3) 2 2 ?
O21 Ho3 C36 101.1(3) . 2 ?
O21 Ho3 C36 103.1(3) 2 2 ?
O18 Ho3 C36 27.2(3) 2 2 ?
O18 Ho3 C36 97.3(3) . 2 ?
O19 Ho3 C36 177.6(3) . . ?
O19 Ho3 C36 83.7(3) 2 . ?
O17 Ho3 C36 26.7(3) . . ?
O17 Ho3 C36 93.9(3) 2 . ?
O21 Ho3 C36 103.1(3) . . ?
O21 Ho3 C36 101.1(3) 2 . ?
O18 Ho3 C36 97.3(3) 2 . ?
O18 Ho3 C36 27.2(3) . . ?
C36 Ho3 C36 97.0(5) 2 . ?
N Co2 O1 94.6(3) . . ?
N Co2 O6 86.2(3) . . ?
O1 Co2 O6 87.2(3) . . ?
N Co2 O3 86.2(3) . . ?
O1 Co2 O3 177.0(2) . . ?
O6 Co2 O3 95.7(2) . . ?
N Co2 O4 172.8(3) . . ?
O1 Co2 O4 92.5(2) . . ?
O6 Co2 O4 92.9(2) . . ?
O3 Co2 O4 86.8(2) . . ?
N Co2 O5 97.2(3) . . ?
O1 Co2 O5 92.0(2) . . ?
O6 Co2 O5 176.5(2) . . ?
O3 Co2 O5 85.0(2) . . ?
O4 Co2 O5 83.7(2) . . ?
N Co2 Ho2 127.9(2) . . ?
O1 Co2 Ho2 135.92(17) . . ?
O6 Co2 Ho2 85.02(19) . . ?
O3 Co2 Ho2 44.10(16) . . ?
O4 Co2 Ho2 44.88(16) . . ?
O5 Co2 Ho2 93.19(14) . . ?
N Co2 Ho1 141.4(2) . . ?
O1 Co2 Ho1 85.51(17) . . ?
O6 Co2 Ho1 132.26(18) . . ?
O3 Co2 Ho1 92.07(15) . . ?
O4 Co2 Ho1 40.59(16) . . ?
O5 Co2 Ho1 44.25(14) . . ?
Ho2 Co2 Ho1 68.77(2) . . ?
O8 Co1 O15 97.1(3) . . ?
O8 Co1 O3 95.9(3) . . ?
O15 Co1 O3 84.1(2) . . ?
O8 Co1 O5 171.4(3) . . ?
O15 Co1 O5 83.0(2) . . ?
O3 Co1 O5 75.5(2) . . ?
O8 Co1 O10 86.9(3) . . ?
O15 Co1 O10 161.9(2) . . ?
O3 Co1 O10 113.2(2) . . ?
O5 Co1 O10 95.7(2) . . ?
O8 Co1 O11 89.9(3) . . ?
O15 Co1 O11 101.4(2) . . ?
O3 Co1 O11 171.5(2) . . ?
O5 Co1 O11 98.5(2) . . ?
O10 Co1 O11 60.8(2) . . ?
O8 Co1 C20 85.8(3) . . ?
O15 Co1 C20 131.7(3) . . ?
O3 Co1 C20 143.8(3) . . ?
O5 Co1 C20 100.6(2) . . ?
O10 Co1 C20 30.7(3) . . ?
O11 Co1 C20 30.3(3) . . ?
O8 Co1 Ho2 85.1(2) . . ?
O15 Co1 Ho2 42.94(14) . . ?
O3 Co1 Ho2 44.69(15) . . ?
O5 Co1 Ho2 89.22(13) . . ?
O10 Co1 Ho2 155.10(19) . . ?
O11 Co1 Ho2 142.52(17) . . ?
C20 Co1 Ho2 168.5(2) . . ?
O8 Co1 Ho1 136.7(2) . . ?
O15 Co1 Ho1 40.56(15) . . ?
O3 Co1 Ho1 89.09(14) . . ?
O5 Co1 Ho1 45.47(13) . . ?
O10 Co1 Ho1 130.1(2) . . ?
O11 Co1 Ho1 90.93(16) . . ?
C20 Co1 Ho1 114.1(2) . . ?
Ho2 Co1 Ho1 68.73(2) . . ?
Co1 O15 Ho1 103.4(2) . . ?
Co1 O15 Ho2 100.0(2) . . ?
Ho1 O15 Ho2 112.2(2) . . ?
Co1 O15 H15 107(7) . . ?
Ho1 O15 H15 120(7) . . ?
Ho2 O15 H15 112(7) . . ?
Ho1 O16 H16A 111.6 . . ?
Ho1 O16 H16B 111.1 . . ?
H16A O16 H16B 102.5 . . ?
Co2 O4 Ho1 107.1(2) . . ?
Co2 O4 Ho2 101.0(2) . . ?
Ho1 O4 Ho2 107.7(2) . . ?
Co2 O4 H4 114(5) . . ?
Ho1 O4 H4 110(5) . . ?
Ho2 O4 H4 115(6) . . ?
C30 O5 Co2 116.4(5) . . ?
C30 O5 Co1 118.6(5) . . ?
Co2 O5 Co1 98.6(2) . . ?
C30 O5 Ho1 120.3(5) . . ?
Co2 O5 Ho1 102.5(2) . . ?
Co1 O5 Ho1 96.39(18) . . ?
C1 O1 Co2 124.4(5) . . ?
C9 O3 Co2 108.3(5) . . ?
C9 O3 Co1 114.7(5) . . ?
Co2 O3 Co1 100.9(2) . . ?
C9 O3 Ho2 129.2(5) . . ?
Co2 O3 Ho2 102.5(2) . . ?
Co1 O3 Ho2 97.4(2) . . ?
C10 O7 Ho2 136.6(6) . . ?
C20 O11 Co1 89.7(5) . . ?
C10 O6 Co2 127.3(6) . . ?
C15 O9 Ho2 139.6(6) . . ?
C41 O21 Ho3 129.3(7) . . ?
C41 O21 H21 110.0(17) . . ?
Ho3 O21 H21 120.6(16) . . ?
C25 O12 Ho2 148.1(7) . . ?
C25 O14 Ho2 139.7(6) . 2_655 ?
C15 O8 Co1 125.3(7) . . ?
C20 O10 Co1 89.7(6) . . ?
Ho2 O13 H13A 112.5 . . ?
Ho2 O13 H13B 111.7 . . ?
H13A O13 H13B 101.6 . . ?
C36 O17 Ho3 93.9(7) . . ?
C31 O19 Ho3 138.8(7) . . ?
C7 N C8 120.5(7) . . ?
C7 N Co2 125.7(6) . . ?
C8 N Co2 113.3(5) . . ?
C36 O18 Ho3 92.4(6) . . ?
O1 C1 C2 124.9(8) . . ?
O1 C1 C6 116.5(8) . . ?
C2 C1 C6 118.5(8) . . ?
O11 C20 O10 119.2(8) . . ?
O11 C20 C21 121.6(8) . . ?
O10 C20 C21 119.1(9) . . ?
O11 C20 Co1 59.9(4) . . ?
O10 C20 Co1 59.7(5) . . ?
C21 C20 Co1 169.7(7) . . ?
O7 C10 O6 125.9(8) . . ?
O7 C10 C11 119.3(9) . . ?
O6 C10 C11 114.7(9) . . ?
O3 C9 C8 107.4(6) . . ?
O3 C9 H9A 110.2 . . ?
C8 C9 H9A 110.3 . . ?
O3 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C5 C6 C1 120.3(10) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O20 C31 O19 124.2(10) . . ?
O20 C31 C32 118.5(10) . . ?
O19 C31 C32 117.4(10) . . ?
C22 C21 C24 109.9(13) . . ?
C22 C21 C23 111.8(15) . . ?
C24 C21 C23 107.9(14) . . ?
C22 C21 C20 110.9(10) . . ?
C24 C21 C20 110.3(10) . . ?
C23 C21 C20 105.9(9) . . ?
O14 C25 O12 124.6(9) . . ?
O14 C25 C26 120.5(9) . . ?
O12 C25 C26 114.9(10) . . ?
N C8 C9 103.8(7) . . ?
N C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
N C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N C7 C2 125.0(8) . . ?
N C7 H7 117.5 . . ?
C2 C7 H7 117.5 . . ?
O9 C15 O8 124.1(9) . . ?
O9 C15 C16 120.4(10) . . ?
O8 C15 C16 115.5(10) . . ?
O21 C41 H41A 109.4 . . ?
O21 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O21 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 C2 C3 119.1(10) . . ?
C1 C2 C7 123.0(8) . . ?
C3 C2 C7 117.9(9) . . ?
O17 C36 O18 119.7(10) . . ?
O17 C36 C37 120.6(11) . . ?
O18 C36 C37 119.7(10) . . ?
O17 C36 Ho3 59.3(6) . . ?
O18 C36 Ho3 60.4(6) . . ?
C37 C36 Ho3 178.7(10) . . ?
C43 O23 H23 109.5 . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.8 . . ?
C12 C11 C14 111.9(13) . . ?
C12 C11 C13 112.2(15) . . ?
C14 C11 C13 106.3(13) . . ?
C12 C11 C10 109.9(10) . . ?
C14 C11 C10 111.9(10) . . ?
C13 C11 C10 104.4(9) . . ?
C18 C16 C17 110.0(19) . . ?
C18 C16 C19 110.0(16) . . ?
C17 C16 C19 107.7(16) . . ?
C18 C16 C15 108.9(12) . . ?
C17 C16 C15 108.5(12) . . ?
C19 C16 C15 111.8(11) . . ?
C4 C3 C2 122.2(11) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C33 C32 C35 111.4(13) . . ?
C33 C32 C31 112.2(10) . . ?
C35 C32 C31 109.0(10) . . ?
C33 C32 C34 109.5(14) . . ?
C35 C32 C34 107.4(12) . . ?
C31 C32 C34 107.1(11) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C37 C36 111.4(11) . . ?
C40 C37 C39 110.1(14) . . ?
C36 C37 C39 109.7(11) . . ?
C40 C37 C38 108.7(13) . . ?
C36 C37 C38 105.9(13) . . ?
C39 C37 C38 111.0(14) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 C4 C5 119.2(11) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.4 . . ?
C37 C40 H40B 109.6 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C26 C28 97.1(14) . . ?
C27 C26 C29B 136.6(16) . . ?
C28 C26 C29B 69.6(15) . . ?
C27 C26 C25 111.4(13) . . ?
C28 C26 C25 108.6(10) . . ?
C29B C26 C25 112.0(14) . . ?
C27 C26 C29A 90.0(18) . . ?
C28 C26 C29A 133.7(14) . . ?
C25 C26 C29A 111.0(12) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C11 C13 H13D 109.6 . . ?
H13C C13 H13D 109.5 . . ?
C11 C13 H13E 109.3 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C35 H35A 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.3 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.6 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.7 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C29A H29A 109.5 . . ?
C26 C29A H29B 109.4 . . ?
H29A C29A H29B 109.5 . . ?
C26 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26 C29B H29D 109.5 . . ?
C26 C29B H29E 109.7 . . ?
H29D C29B H29E 109.5 . . ?
C26 C29B H29F 109.2 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26 C28 H28A 109.3 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O23 C43 H43A 109.5 . . ?
O23 C43 H43B 109.4 . . ?
H43A C43 H43B 109.5 . . ?
O23 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2061610'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_Complex4            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.028 Ang.
RESPONSE: The best possible crystal was measured. The crystals of this 
          coumpound diffracted somewhat weakly.
;
_vrf_PLAT420_Complex4            
;
PROBLEM: D-H Without Acceptor       O1W      --H1WA     .     Please Check 
         D-H Without Acceptor       O1W      --H1WB     .     Please Check
		 D-H Without Acceptor       O35      --H35      .     Please Check
RESPONSE: No solvent molecules could be identified within the crystal lattice.
;
_vrf_PLAT910_Complex4            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very
          strong and were treated as overflows.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H129 Co7 N4 O37 Tb3'
_chemical_formula_sum            'C81 H129 Co7 N4 O37 Tb3'
_chemical_formula_weight         2640.14
_chemical_melting_point          ?

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'
Co Co 0.3494 0.9721 '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'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   17.9546(11)
_cell_length_b                   38.827(2)
_cell_length_c                   18.5890(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.214(3)
_cell_angle_gamma                90
_cell_volume                     11909.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    90447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.099
_cell_measurement_theta_min      2.770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90447
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10076
_reflns_number_total             20922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20922
_refine_ls_number_restraints     965
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+57.9978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2491
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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
Tb2 Tb 0.55695(5) 0.35107(2) 0.14985(4) 0.0654(2) Uani 1 1 d . . . . .
Tb1 Tb 0.29819(5) 0.37158(2) 0.28769(4) 0.0665(2) Uani 1 1 d . . . . .
Tb3 Tb 0.38488(6) 0.27108(2) 0.20012(5) 0.0863(3) Uani 1 1 d D . . . .
Co3 Co 0.44761(11) 0.40111(4) 0.22898(10) 0.0545(5) Uani 1 1 d . . . . .
Co5 Co 0.57043(11) 0.43621(5) 0.18379(10) 0.0572(5) Uani 1 1 d . . . . .
Co2 Co 0.36711(11) 0.45305(4) 0.29267(10) 0.0559(5) Uani 1 1 d D . . . .
Co1 Co 0.49064(12) 0.39816(5) 0.40546(10) 0.0587(5) Uani 1 1 d . . . . .
Co4 Co 0.40446(12) 0.40806(5) 0.05351(10) 0.0619(5) Uani 1 1 d D . . . .
Co7 Co 0.22689(14) 0.31361(5) 0.14559(13) 0.0782(6) Uani 1 1 d . . . . .
Co6 Co 0.56899(15) 0.28139(6) 0.25337(14) 0.0869(7) Uani 1 1 d . . . . .
O21 O 0.5642(5) 0.3959(2) 0.2423(5) 0.058(2) Uani 1 1 d D . . . .
O22 O 0.4276(5) 0.3699(2) 0.1354(5) 0.061(2) Uani 1 1 d D . . . .
O17 O 0.4740(5) 0.4361(2) 0.3215(5) 0.053(2) Uani 1 1 d D . . . .
O10 O 0.5398(5) 0.4077(2) 0.0925(5) 0.060(2) Uani 1 1 d . . . . .
O18 O 0.3366(6) 0.4160(2) 0.2181(5) 0.057(2) Uani 1 1 d D . . . .
O19 O 0.4354(6) 0.3676(2) 0.3093(5) 0.059(2) Uani 1 1 d D . . . .
O2 O 0.3673(5) 0.4206(2) 0.3700(5) 0.055(2) Uani 1 1 d . . . . .
O20 O 0.4566(5) 0.4392(2) 0.1530(5) 0.057(2) Uani 1 1 d D . . . .
O36 O 0.3128(6) 0.3110(2) 0.2482(6) 0.073(3) Uani 1 1 d D . . . .
O1 O 0.3769(5) 0.4829(2) 0.2165(5) 0.061(2) Uani 1 1 d . . . . .
O24 O 0.6181(6) 0.3249(3) 0.2684(6) 0.080(3) Uani 1 1 d . . . . .
O11 O 0.6848(5) 0.4307(2) 0.2149(5) 0.065(2) Uani 1 1 d . . . . .
O9 O 0.5889(5) 0.4637(2) 0.2722(5) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.2011(6) 0.4156(3) 0.2664(6) 0.080(3) Uani 1 1 d . . . . .
O6 O 0.4697(6) 0.3718(2) 0.4906(5) 0.072(3) Uani 1 1 d . . . . .
O3 O 0.2568(6) 0.4675(2) 0.2633(5) 0.069(3) Uani 1 1 d . . . . .
O35 O 0.3163(6) 0.3172(3) 0.1153(6) 0.079(3) Uani 1 1 d D . . . .
O5 O 0.3508(7) 0.3505(3) 0.4156(6) 0.085(3) Uani 1 1 d . . . . .
O15 O 0.3463(6) 0.4536(3) -0.0171(6) 0.082(3) Uani 1 1 d . . . . .
O14 O 0.3907(7) 0.3802(3) -0.0434(6) 0.084(3) Uani 1 1 d . . . . .
O8 O 0.6124(6) 0.3871(3) 0.4262(6) 0.074(3) Uani 1 1 d . . . . .
O7 O 0.5898(6) 0.4283(3) 0.4939(6) 0.075(3) Uani 1 1 d . . . . .
O16 O 0.2848(6) 0.4196(3) 0.0340(6) 0.081(3) Uani 1 1 d . . . . .
O28 O 0.2263(6) 0.3610(2) 0.1592(5) 0.070(3) Uani 1 1 d . . . . .
O34 O 0.4881(7) 0.2961(3) 0.1577(6) 0.075(3) Uani 1 1 d D . . . .
O12 O 0.6871(6) 0.3735(3) 0.1867(6) 0.084(3) Uani 1 1 d . . . . .
O13 O 0.4888(6) 0.3422(3) 0.0167(6) 0.079(3) Uani 1 1 d . . . . .
O29 O 0.1870(7) 0.3391(3) 0.2892(6) 0.084(3) Uani 1 1 d . . . . .
O33 O 0.4944(7) 0.2976(3) 0.2944(6) 0.083(3) Uani 1 1 d D . . . .
O30 O 0.1452(7) 0.3058(3) 0.1827(7) 0.089(3) Uani 1 1 d . . . . .
O25 O 0.6267(7) 0.3053(3) 0.1201(7) 0.094(3) Uani 1 1 d . . . . .
O27 O 0.2329(7) 0.2656(3) 0.1328(7) 0.091(3) Uani 1 1 d D . . . .
N2 N 0.5771(7) 0.4719(3) 0.1201(6) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.3959(6) 0.4860(3) 0.3731(6) 0.057(3) Uani 1 1 d . . . . .
O31 O 0.3724(8) 0.2462(3) 0.3168(8) 0.122(4) Uani 1 1 d . . . . .
O23 O 0.5149(7) 0.2385(3) 0.2389(7) 0.106(4) Uani 1 1 d . . . . .
N4 N 0.1492(9) 0.3209(4) 0.0460(8) 0.092(4) Uani 1 1 d . . . . .
C39 C 0.4330(10) 0.3547(4) -0.0436(9) 0.075(4) Uani 1 1 d . . . . .
O26 O 0.6356(8) 0.2628(3) 0.2063(8) 0.115(4) Uani 1 1 d . . . . .
C1 C 0.3855(9) 0.5162(4) 0.2254(8) 0.067(4) Uani 1 1 d . . . . .
C33 C 0.5708(9) 0.4225(4) 0.0384(8) 0.070(4) Uani 1 1 d . . . . .
H33A H 0.5437 0.4126 -0.0134 0.084 Uiso 1 1 calc R . . . .
H33B H 0.6286 0.4183 0.0560 0.084 Uiso 1 1 calc R . . . .
C32 C 0.5533(9) 0.4613(3) 0.0371(7) 0.065(4) Uani 1 1 d . . . . .
H32A H 0.5846 0.4739 0.0135 0.078 Uiso 1 1 calc R . . . .
H32B H 0.4962 0.4659 0.0073 0.078 Uiso 1 1 calc R . . . .
C9 C 0.3540(9) 0.4390(4) 0.4298(8) 0.070(4) Uani 1 1 d . . . . .
H9A H 0.3673 0.4246 0.4759 0.084 Uiso 1 1 calc R . . . .
H9B H 0.2975 0.4457 0.4120 0.084 Uiso 1 1 calc R . . . .
C35 C 0.8113(10) 0.4065(4) 0.2343(10) 0.089(5) Uani 1 1 d . . . . .
C7 C 0.4002(9) 0.5187(4) 0.3626(9) 0.070(4) Uani 1 1 d . . . . .
H7 H 0.4079 0.5332 0.4048 0.084 Uiso 1 1 calc R . . . .
C31 C 0.6048(8) 0.5016(4) 0.1423(8) 0.067(4) Uani 1 1 d . . . . .
H31 H 0.6087 0.5168 0.1053 0.080 Uiso 1 1 calc R . . . .
C15 C 0.4070(10) 0.3559(4) 0.4801(9) 0.074(4) Uani 1 1 d . . . . .
C6 C 0.3940(9) 0.5340(4) 0.2921(9) 0.075(4) Uani 1 1 d . . . . .
C10 C 0.1974(10) 0.4477(4) 0.2554(9) 0.073(4) Uani 1 1 d . . . . .
C34 C 0.7174(10) 0.4016(5) 0.2084(10) 0.084 Uani 1 1 d . . . . .
C44 C 0.2817(10) 0.4455(4) -0.0074(9) 0.078(4) Uani 1 1 d . . . . .
C72 C 0.1377(10) 0.3181(4) 0.2422(10) 0.084(4) Uani 1 1 d . . . . .
C20 C 0.6401(10) 0.4097(4) 0.4773(9) 0.079(4) Uani 1 1 d . . . . .
O32 O 0.3546(9) 0.2112(4) 0.2206(9) 0.136(5) Uani 1 1 d . . . . .
N3 N 0.6509(10) 0.2702(4) 0.3503(10) 0.114(5) Uani 1 1 d . . . . .
C2 C 0.3813(10) 0.5345(4) 0.1564(10) 0.090(5) Uani 1 1 d . . . . .
H2 H 0.3735 0.5225 0.1106 0.108 Uiso 1 1 calc R . . . .
C69 C 0.0983(11) 0.2971(4) 0.0028(10) 0.093(5) Uani 1 1 d . . . . .
H69 H 0.0551 0.3040 -0.0424 0.111 Uiso 1 1 calc R . . . .
O1W O 0.3722(9) 0.2362(3) 0.0830(9) 0.157(5) Uani 1 1 d . . . . .
H1WA H 0.3541 0.2116 0.0717 0.235 Uiso 1 1 d GR . . . .
H1WB H 0.3838 0.2437 0.0368 0.235 Uiso 1 1 d GR . . . .
C11 C 0.1186(11) 0.4645(5) 0.2414(11) 0.093(5) Uani 1 1 d . . . . .
C8 C 0.4094(9) 0.4718(3) 0.4502(8) 0.066(4) Uani 1 1 d . . . . .
H8A H 0.3933 0.4880 0.4811 0.079 Uiso 1 1 calc R . . . .
H8B H 0.4659 0.4656 0.4786 0.079 Uiso 1 1 calc R . . . .
C40 C 0.4250(14) 0.3376(5) -0.1218(9) 0.101 Uani 1 1 d . . . . .
C70 C 0.1371(11) 0.3588(4) 0.0245(10) 0.101(5) Uani 1 1 d . . . . .
H70A H 0.1745 0.3665 0.0018 0.121 Uiso 1 1 calc R . . . .
H70B H 0.0821 0.3633 -0.0122 0.121 Uiso 1 1 calc R . . . .
C25 C 0.6191(10) 0.4949(4) 0.2818(9) 0.081(4) Uani 1 1 d . . . . .
C57 C 0.6966(12) 0.3250(5) 0.3283(11) 0.114(6) Uani 1 1 d . . . . .
H57A H 0.7115 0.3479 0.3502 0.137 Uiso 1 1 calc R . . . .
H57B H 0.7364 0.3171 0.3088 0.137 Uiso 1 1 calc R . . . .
C64 C 0.1073(10) 0.2606(4) 0.0230(10) 0.081(4) Uani 1 1 d . . . . .
C66 C 0.0487(11) 0.2054(5) -0.0157(11) 0.094(5) Uani 1 1 d . . . . .
H66 H 0.0068 0.1915 -0.0483 0.113 Uiso 1 1 calc R . . . .
C16 C 0.3930(11) 0.3406(5) 0.5518(10) 0.090(5) Uani 1 1 d . . . . .
C26 C 0.6308(10) 0.5135(4) 0.2226(10) 0.083(4) Uani 1 1 d . . . . .
C38 C 0.8442(11) 0.4414(5) 0.2717(12) 0.130(7) Uani 1 1 d . . . . .
H38A H 0.8233 0.4593 0.2333 0.195 Uiso 1 1 calc GR . . . .
H38B H 0.9023 0.4412 0.2912 0.195 Uiso 1 1 calc GR . . . .
H38C H 0.8276 0.4455 0.3141 0.195 Uiso 1 1 calc GR . . . .
C63 C 0.1767(10) 0.2472(4) 0.0845(9) 0.077(4) Uani 1 1 d . . . . .
C71 C 0.1537(11) 0.3756(4) 0.0991(10) 0.096(5) Uani 1 1 d . . . . .
H71A H 0.1080 0.3725 0.1139 0.115 Uiso 1 1 calc R . . . .
H71B H 0.1612 0.4001 0.0943 0.115 Uiso 1 1 calc R . . . .
C30 C 0.6368(11) 0.5107(5) 0.3532(10) 0.102(5) Uani 1 1 d . . . . .
H30 H 0.6263 0.4990 0.3918 0.122 Uiso 1 1 calc R . . . .
C5 C 0.3994(11) 0.5710(5) 0.2906(12) 0.111(6) Uani 1 1 d . . . . .
H5 H 0.4046 0.5832 0.3354 0.134 Uiso 1 1 calc R . . . .
C21 C 0.7294(12) 0.4163(5) 0.5190(11) 0.098(5) Uani 1 1 d . . . . .
C73 C 0.0668(13) 0.3046(6) 0.2605(13) 0.114(6) Uani 1 1 d . . . . .
C67 C 0.1121(11) 0.1907(4) 0.0415(10) 0.090(5) Uani 1 1 d . . . . .
H67 H 0.1127 0.1669 0.0478 0.108 Uiso 1 1 calc R . . . .
C45 C 0.2079(11) 0.4677(5) -0.0433(11) 0.091(5) Uani 1 1 d . . . . .
C3 C 0.3889(12) 0.5696(5) 0.1588(12) 0.125(7) Uani 1 1 d . . . . .
H3 H 0.3884 0.5811 0.1148 0.150 Uiso 1 1 calc R . . . .
C65 C 0.0437(10) 0.2397(4) -0.0273(10) 0.085(5) Uani 1 1 d . . . . .
H65 H -0.0006 0.2493 -0.0675 0.102 Uiso 1 1 calc R . . . .
C58 C 0.6527(13) 0.2777(6) 0.1523(12) 0.110(6) Uani 1 1 d . . . . .
C68 C 0.1795(11) 0.2108(4) 0.0934(10) 0.094(5) Uani 1 1 d . . . . .
H68 H 0.2238 0.2002 0.1317 0.113 Uiso 1 1 calc R . . . .
C55 C 0.6699(13) 0.2382(6) 0.3744(12) 0.116(6) Uani 1 1 d . . . . .
H55 H 0.7134 0.2345 0.4218 0.139 Uiso 1 1 calc R . . . .
C77 C 0.3543(12) 0.2178(6) 0.2903(13) 0.114(6) Uani 1 1 d . . . . .
C37 C 0.8328(12) 0.4011(5) 0.1648(12) 0.131(7) Uani 1 1 d . . . . .
H37A H 0.8124 0.3792 0.1414 0.197 Uiso 1 1 calc GR . . . .
H37B H 0.8906 0.4016 0.1813 0.197 Uiso 1 1 calc GR . . . .
H37C H 0.8090 0.4190 0.1272 0.197 Uiso 1 1 calc GR . . . .
C49 C 0.5626(14) 0.2096(6) 0.2782(13) 0.117(6) Uani 1 1 d . . . . .
C50 C 0.6294(15) 0.2104(6) 0.3337(13) 0.119(6) Uani 1 1 d . . . . .
C27 C 0.6611(12) 0.5476(5) 0.2353(12) 0.112(6) Uani 1 1 d . . . . .
H27 H 0.6682 0.5600 0.1957 0.134 Uiso 1 1 calc R . . . .
C19 C 0.3718(14) 0.3028(5) 0.5378(12) 0.143(7) Uani 1 1 d . . . . .
H19A H 0.3203 0.3004 0.4948 0.214 Uiso 1 1 calc GR . . . .
H19B H 0.3691 0.2929 0.5840 0.214 Uiso 1 1 calc GR . . . .
H19C H 0.4127 0.2912 0.5258 0.214 Uiso 1 1 calc GR . . . .
C41 C 0.3521(14) 0.3506(6) -0.1891(11) 0.145(8) Uani 1 1 d . . . . .
H41A H 0.3056 0.3495 -0.1758 0.218 Uiso 1 1 calc GR . . . .
H41B H 0.3428 0.3366 -0.2343 0.218 Uiso 1 1 calc GR . . . .
H41C H 0.3611 0.3740 -0.2001 0.218 Uiso 1 1 calc GR . . . .
C28 C 0.6800(13) 0.5622(6) 0.3093(13) 0.136(7) Uani 1 1 d . . . . .
H28 H 0.6997 0.5846 0.3191 0.163 Uiso 1 1 calc R . . . .
C42 C 0.4144(15) 0.3004(6) -0.1169(14) 0.175(9) Uani 1 1 d . . . . .
H42A H 0.4656 0.2900 -0.0858 0.262 Uiso 1 1 calc GR . . . .
H42B H 0.3941 0.2906 -0.1685 0.262 Uiso 1 1 calc GR . . . .
H42C H 0.3766 0.2961 -0.0931 0.262 Uiso 1 1 calc GR . . . .
C13 C 0.0505(12) 0.4463(6) 0.1770(13) 0.156(8) Uani 1 1 d . . . . .
H13A H 0.0532 0.4514 0.1275 0.234 Uiso 1 1 calc GR . . . .
H13B H -0.0005 0.4541 0.1764 0.234 Uiso 1 1 calc GR . . . .
H13C H 0.0554 0.4219 0.1859 0.234 Uiso 1 1 calc GR . . . .
C4 C 0.3975(13) 0.5892(6) 0.2266(13) 0.139(7) Uani 1 1 d . . . . .
H4 H 0.4015 0.6131 0.2273 0.167 Uiso 1 1 calc R . . . .
C36 C 0.8556(12) 0.3782(5) 0.2975(12) 0.140(7) Uani 1 1 d . . . . .
H36A H 0.8295 0.3762 0.3335 0.210 Uiso 1 1 calc GR . . . .
H36B H 0.9113 0.3846 0.3255 0.210 Uiso 1 1 calc GR . . . .
H36C H 0.8531 0.3564 0.2720 0.210 Uiso 1 1 calc GR . . . .
C17 C 0.4663(15) 0.3459(6) 0.6241(12) 0.167(9) Uani 1 1 d . . . . .
H17A H 0.5132 0.3383 0.6157 0.251 Uiso 1 1 calc GR . . . .
H17B H 0.4616 0.3329 0.6660 0.251 Uiso 1 1 calc GR . . . .
H17C H 0.4719 0.3699 0.6374 0.251 Uiso 1 1 calc GR . . . .
C29 C 0.6694(13) 0.5431(6) 0.3692(13) 0.132(7) Uani 1 1 d . . . . .
H29 H 0.6844 0.5524 0.4190 0.158 Uiso 1 1 calc R . . . .
C56 C 0.6902(13) 0.3000(6) 0.3894(12) 0.128(7) Uani 1 1 d . . . . .
H56A H 0.7438 0.2943 0.4276 0.153 Uiso 1 1 calc R . . . .
H56B H 0.6596 0.3104 0.4166 0.153 Uiso 1 1 calc R . . . .
C52 C 0.6376(16) 0.1506(7) 0.3315(15) 0.160(9) Uani 1 1 d . . . . .
H52 H 0.6679 0.1305 0.3465 0.192 Uiso 1 1 calc R . . . .
C14 C 0.1184(12) 0.5018(6) 0.2135(14) 0.157(8) Uani 1 1 d . . . . .
H14A H 0.1713 0.5117 0.2398 0.236 Uiso 1 1 calc GR . . . .
H14B H 0.0794 0.5150 0.2252 0.236 Uiso 1 1 calc GR . . . .
H14C H 0.1043 0.5020 0.1580 0.236 Uiso 1 1 calc GR . . . .
C43 C 0.4987(16) 0.3438(7) -0.1339(15) 0.206(11) Uani 1 1 d . . . . .
H43A H 0.5001 0.3291 -0.1748 0.309 Uiso 1 1 calc GR . . . .
H43B H 0.5447 0.3391 -0.0863 0.309 Uiso 1 1 calc GR . . . .
H43C H 0.5002 0.3674 -0.1485 0.309 Uiso 1 1 calc GR . . . .
C24A C 0.756(2) 0.4251(12) 0.447(2) 0.107(12) Uani 0.68(7) 1 d . U P A 1
H24A H 0.8134 0.4213 0.4633 0.160 Uiso 0.68(7) 1 calc GR . P A 1
H24B H 0.7440 0.4487 0.4319 0.160 Uiso 0.68(7) 1 calc GR . P A 1
H24C H 0.7271 0.4104 0.4033 0.160 Uiso 0.68(7) 1 calc GR . P A 1
C24B C 0.767(4) 0.403(3) 0.479(5) 0.12(2) Uani 0.32(7) 1 d . U P A 2
H24D H 0.8068 0.4189 0.4764 0.173 Uiso 0.32(7) 1 calc GR . P A 2
H24E H 0.7294 0.3974 0.4276 0.173 Uiso 0.32(7) 1 calc GR . P A 2
H24F H 0.7944 0.3821 0.5049 0.173 Uiso 0.32(7) 1 calc GR . P A 2
C18 C 0.3199(14) 0.3579(5) 0.5550(13) 0.143(8) Uani 1 1 d . . . . .
H18A H 0.3267 0.3824 0.5552 0.214 Uiso 1 1 calc GR . . . .
H18B H 0.3134 0.3510 0.6017 0.214 Uiso 1 1 calc GR . . . .
H18C H 0.2728 0.3514 0.5100 0.214 Uiso 1 1 calc GR . . . .
C47 C 0.1818(17) 0.4761(7) 0.0266(17) 0.199 Uani 1 1 d . . . . .
H47A H 0.1258 0.4827 0.0061 0.299 Uiso 1 1 calc GR . . . .
H47B H 0.2144 0.4946 0.0573 0.299 Uiso 1 1 calc GR . . . .
H47C H 0.1894 0.4560 0.0589 0.299 Uiso 1 1 calc GR . . . .
C12 C 0.1095(15) 0.4664(7) 0.3185(15) 0.182(10) Uani 1 1 d . . . . .
H12A H 0.0944 0.4441 0.3309 0.273 Uiso 1 1 calc GR . . . .
H12B H 0.0684 0.4829 0.3148 0.273 Uiso 1 1 calc GR . . . .
H12C H 0.1601 0.4733 0.3589 0.273 Uiso 1 1 calc GR . . . .
C51 C 0.6767(15) 0.1784(6) 0.3705(13) 0.128 Uani 1 1 d . . . . .
H51 H 0.7257 0.1781 0.4138 0.154 Uiso 1 1 calc R . . . .
C48 C 0.2215(14) 0.5019(6) -0.0652(14) 0.170(9) Uani 1 1 d . . . . .
H48A H 0.1859 0.5177 -0.0548 0.255 Uiso 1 1 calc GR . . . .
H48B H 0.2109 0.5024 -0.1200 0.255 Uiso 1 1 calc GR . . . .
H48C H 0.2767 0.5084 -0.0354 0.255 Uiso 1 1 calc GR . . . .
C53 C 0.5621(16) 0.1457(7) 0.2739(14) 0.162(9) Uani 1 1 d . . . . .
H53 H 0.5392 0.1241 0.2573 0.194 Uiso 1 1 calc R . . . .
C54 C 0.5207(15) 0.1790(6) 0.2409(14) 0.149(8) Uani 1 1 d . . . . .
H54 H 0.4708 0.1797 0.1986 0.179 Uiso 1 1 calc R . . . .
C80A C 0.394(5) 0.180(2) 0.403(5) 0.16(3) Uani 0.35(6) 1 d . U P B 1
H80A H 0.4232 0.1994 0.4310 0.234 Uiso 0.35(6) 1 calc GR . P B 1
H80B H 0.4269 0.1665 0.3836 0.234 Uiso 0.35(6) 1 calc GR . P B 1
H80C H 0.3790 0.1656 0.4382 0.234 Uiso 0.35(6) 1 calc GR . P B 1
C80B C 0.359(3) 0.1984(12) 0.424(2) 0.146(16) Uani 0.65(6) 1 d . U P B 2
H80E H 0.3562 0.1782 0.4525 0.220 Uiso 0.65(6) 1 calc GR . P B 2
H80F H 0.3327 0.2172 0.4380 0.220 Uiso 0.65(6) 1 calc GR . P B 2
H80G H 0.4150 0.2042 0.4371 0.220 Uiso 0.65(6) 1 calc GR . P B 2
C78 C 0.3167(16) 0.1914(6) 0.3348(15) 0.138(7) Uani 1 1 d . . . . .
C59 C 0.7173(14) 0.2582(6) 0.1266(14) 0.121(6) Uani 1 1 d D . . . .
C74A C 0.016(5) 0.2757(18) 0.195(6) 0.17(3) Uani 0.39(6) 1 d . U P C 1
H74A H -0.0414 0.2804 0.1774 0.256 Uiso 0.39(6) 1 calc GR . P C 1
H74B H 0.0265 0.2532 0.2185 0.256 Uiso 0.39(6) 1 calc GR . P C 1
H74C H 0.0315 0.2765 0.1517 0.256 Uiso 0.39(6) 1 calc GR . P C 1
C74B C 0.060(3) 0.2675(9) 0.256(3) 0.125(15) Uani 0.61(6) 1 d . U P C 2
H74D H 0.1047 0.2575 0.2990 0.187 Uiso 0.61(6) 1 calc GR . P C 2
H74E H 0.0615 0.2598 0.2075 0.187 Uiso 0.61(6) 1 calc GR . P C 2
H74F H 0.0101 0.2606 0.2588 0.187 Uiso 0.61(6) 1 calc GR . P C 2
C75A C 0.014(3) 0.3289(13) 0.250(4) 0.135(19) Uani 0.47(5) 1 d . U P C 1
H75A H 0.0177 0.3374 0.2994 0.203 Uiso 0.47(5) 1 calc GR . P C 1
H75B H -0.0393 0.3201 0.2207 0.203 Uiso 0.47(5) 1 calc GR . P C 1
H75C H 0.0252 0.3473 0.2208 0.203 Uiso 0.47(5) 1 calc GR . P C 1
C75B C -0.010(3) 0.3196(13) 0.180(4) 0.15(2) Uani 0.53(5) 1 d . U P C 2
H75E H -0.0545 0.3261 0.1926 0.229 Uiso 0.53(5) 1 calc GR . P C 2
H75F H -0.0268 0.3019 0.1403 0.229 Uiso 0.53(5) 1 calc GR . P C 2
H75G H 0.0085 0.3392 0.1598 0.229 Uiso 0.53(5) 1 calc GR . P C 2
C46A C 0.129(2) 0.4462(8) -0.087(2) 0.127(14) Uani 0.64(4) 1 d . U P D 1
H46A H 0.0875 0.4610 -0.1209 0.190 Uiso 0.64(4) 1 calc GR . P D 1
H46B H 0.1118 0.4359 -0.0492 0.190 Uiso 0.64(4) 1 calc GR . P D 1
H46C H 0.1405 0.4285 -0.1172 0.190 Uiso 0.64(4) 1 calc GR . P D 1
C46B C 0.173(4) 0.4579(15) -0.128(3) 0.11(2) Uani 0.36(4) 1 d . U P D 2
H46D H 0.1222 0.4695 -0.1540 0.170 Uiso 0.36(4) 1 calc GR . P D 2
H46E H 0.1647 0.4335 -0.1326 0.170 Uiso 0.36(4) 1 calc GR . P D 2
H46F H 0.2099 0.4645 -0.1514 0.170 Uiso 0.36(4) 1 calc GR . P D 2
C76A C 0.063(2) 0.3211(10) 0.335(2) 0.142(14) Uani 0.62(3) 1 d . U P C 1
H75D H 0.0558 0.3455 0.3281 0.213 Uiso 0.62(3) 1 calc GR . P C 1
H76A H 0.1120 0.3163 0.3795 0.213 Uiso 0.62(3) 1 calc GR . P C 1
H76B H 0.0177 0.3116 0.3441 0.213 Uiso 0.62(3) 1 calc GR . P C 1
C76B C 0.121(2) 0.2883(10) 0.346(2) 0.074(13) Uani 0.38(3) 1 d . U P C 2
H76C H 0.1407 0.2660 0.3394 0.110 Uiso 0.38(3) 1 calc GR . P C 2
H76D H 0.0884 0.2861 0.3761 0.110 Uiso 0.38(3) 1 calc GR . P C 2
H76E H 0.1662 0.3032 0.3730 0.110 Uiso 0.38(3) 1 calc GR . P C 2
C81A C 0.364(4) 0.1577(12) 0.327(3) 0.145(19) Uani 0.48(5) 1 d . U P B 1
H81A H 0.3484 0.1386 0.3505 0.217 Uiso 0.48(5) 1 calc GR . P B 1
H80D H 0.4210 0.1615 0.3523 0.217 Uiso 0.48(5) 1 calc GR . P B 1
H81B H 0.3499 0.1529 0.2722 0.217 Uiso 0.48(5) 1 calc GR . P B 1
C81B C 0.287(4) 0.1587(12) 0.284(3) 0.17(2) Uani 0.52(5) 1 d . U P B 2
H81C H 0.2308 0.1614 0.2493 0.251 Uiso 0.52(5) 1 calc GR . P B 2
H81D H 0.2925 0.1390 0.3167 0.251 Uiso 0.52(5) 1 calc GR . P B 2
H81E H 0.3185 0.1553 0.2530 0.251 Uiso 0.52(5) 1 calc GR . P B 2
C79A C 0.235(3) 0.208(2) 0.335(4) 0.20(2) Uani 0.58(7) 1 d . U P B 1
H79A H 0.2231 0.1982 0.3764 0.298 Uiso 0.58(7) 1 calc GR . P B 1
H79B H 0.1909 0.2032 0.2855 0.298 Uiso 0.58(7) 1 calc GR . P B 1
H79C H 0.2415 0.2324 0.3418 0.298 Uiso 0.58(7) 1 calc GR . P B 1
C79B C 0.234(4) 0.188(2) 0.296(5) 0.16(2) Uani 0.42(7) 1 d . U P B 2
H79D H 0.2104 0.2095 0.2755 0.243 Uiso 0.42(7) 1 calc GR . P B 2
H79E H 0.2118 0.1793 0.3320 0.243 Uiso 0.42(7) 1 calc GR . P B 2
H81F H 0.2228 0.1715 0.2541 0.243 Uiso 0.42(7) 1 calc GR . P B 2
C23A C 0.7469(18) 0.4512(11) 0.555(3) 0.122(13) Uani 0.70(7) 1 d . U P A 1
H23A H 0.7168 0.4682 0.5176 0.182 Uiso 0.70(7) 1 calc GR . P A 1
H23B H 0.8038 0.4560 0.5729 0.182 Uiso 0.70(7) 1 calc GR . P A 1
H23C H 0.7314 0.4520 0.5993 0.182 Uiso 0.70(7) 1 calc GR . P A 1
C23B C 0.754(4) 0.434(3) 0.599(6) 0.12(3) Uani 0.30(7) 1 d . U P A 2
H23D H 0.7294 0.4224 0.6294 0.179 Uiso 0.30(7) 1 calc GR . P A 2
H23E H 0.7357 0.4577 0.5910 0.179 Uiso 0.30(7) 1 calc GR . P A 2
H23F H 0.8118 0.4336 0.6258 0.179 Uiso 0.30(7) 1 calc GR . P A 2
C22A C 0.769(2) 0.3818(10) 0.549(3) 0.124(16) Uani 0.60(6) 1 d . U P A 1
H22A H 0.7496 0.3727 0.5859 0.186 Uiso 0.60(6) 1 calc GR . P A 1
H22B H 0.8268 0.3847 0.5730 0.186 Uiso 0.60(6) 1 calc GR . P A 1
H22C H 0.7560 0.3661 0.5053 0.186 Uiso 0.60(6) 1 calc GR . P A 1
C22B C 0.758(4) 0.396(2) 0.598(5) 0.17(3) Uani 0.40(6) 1 d . U P A 2
H23G H 0.7317 0.4057 0.6298 0.253 Uiso 0.40(6) 1 calc GR . P A 2
H22D H 0.8153 0.3982 0.6248 0.253 Uiso 0.40(6) 1 calc GR . P A 2
H22E H 0.7431 0.3724 0.5876 0.253 Uiso 0.40(6) 1 calc GR . P A 2
C60A C 0.736(3) 0.2773(13) 0.074(3) 0.105(17) Uani 0.47(5) 1 d . U P E 1
H60A H 0.6889 0.2800 0.0269 0.158 Uiso 0.47(5) 1 calc R . P E 1
H60B H 0.7555 0.2995 0.0964 0.158 Uiso 0.47(5) 1 calc R . P E 1
H60C H 0.7778 0.2658 0.0631 0.158 Uiso 0.47(5) 1 calc R . P E 1
C61A C 0.735(3) 0.2228(10) 0.165(3) 0.125(15) Uani 0.51(4) 1 d . U P E 1
H61A H 0.7075 0.2203 0.1992 0.188 Uiso 0.51(4) 1 calc R . P E 1
H61B H 0.7166 0.2054 0.1247 0.188 Uiso 0.51(4) 1 calc R . P E 1
H61C H 0.7924 0.2204 0.1937 0.188 Uiso 0.51(4) 1 calc R . P E 1
C62A C 0.792(2) 0.2555(12) 0.196(2) 0.169(16) Uani 0.65(4) 1 d D U P E 1
H61D H 0.7822 0.2422 0.2349 0.253 Uiso 0.65(4) 1 calc R . P E 1
H62A H 0.8323 0.2443 0.1824 0.253 Uiso 0.65(4) 1 calc R . P E 1
H62B H 0.8100 0.2781 0.2157 0.253 Uiso 0.65(4) 1 calc R . P E 1
C60B C 0.688(3) 0.2575(13) 0.038(2) 0.123(16) Uani 0.53(5) 1 d . U P E 2
H60D H 0.6426 0.2421 0.0165 0.185 Uiso 0.53(5) 1 calc R . P E 2
H60E H 0.6714 0.2803 0.0175 0.185 Uiso 0.53(5) 1 calc R . P E 2
H60F H 0.7309 0.2498 0.0234 0.185 Uiso 0.53(5) 1 calc R . P E 2
C61B C 0.665(3) 0.2243(14) 0.085(4) 0.17(2) Uani 0.49(4) 1 d . U P E 2
H61E H 0.6207 0.2217 0.1011 0.256 Uiso 0.49(4) 1 calc R . P E 2
H60G H 0.6447 0.2269 0.0294 0.256 Uiso 0.49(4) 1 calc R . P E 2
H61F H 0.6993 0.2043 0.1006 0.256 Uiso 0.49(4) 1 calc R . P E 2
C62B C 0.784(4) 0.2827(15) 0.143(5) 0.15(2) Uani 0.35(4) 1 d D U P E 2
H62C H 0.8099 0.2862 0.1987 0.229 Uiso 0.35(4) 1 calc R . P E 2
H62D H 0.8222 0.2738 0.1239 0.229 Uiso 0.35(4) 1 calc R . P E 2
H62E H 0.7627 0.3042 0.1179 0.229 Uiso 0.35(4) 1 calc R . P E 2
H35 H 0.303(3) 0.3057(9) 0.0774(15) 0.050 Uiso 1 1 d D . . . .
H18 H 0.310(6) 0.4223(14) 0.1748(19) 0.057 Uiso 1 1 d D . . . .
H20 H 0.435(5) 0.4577(11) 0.144(4) 0.050 Uiso 1 1 d D . . . .
H22 H 0.383(2) 0.361(2) 0.117(5) 0.050 Uiso 1 1 d D . . . .
H36 H 0.297(6) 0.2958(16) 0.267(2) 0.048 Uiso 1 1 d D . . . .
H17 H 0.511(4) 0.446(3) 0.317(7) 0.046 Uiso 1 1 d D . . . .
H19 H 0.444(7) 0.3480(12) 0.324(6) 0.043 Uiso 1 1 d D . . . .
H34 H 0.445(6) 0.293(3) 0.119(4) 0.069 Uiso 1 1 d D . . . .
H33 H 0.507(7) 0.284(2) 0.331(4) 0.051 Uiso 1 1 d D . . . .
H21 H 0.601(5) 0.397(3) 0.284(4) 0.050 Uiso 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
Tb2 Co3 3.4741(18) . ?
Tb2 Co5 3.3565(19) . ?
Tb2 Co4 3.426(2) . ?
Tb2 Co6 3.277(2) . ?
Tb2 O21 2.413(9) . ?
Tb2 O22 2.346(9) . ?
Tb2 O10 2.410(8) . ?
Tb2 O24 2.278(10) . ?
Tb2 O34 2.497(10) . ?
Tb2 O12 2.329(11) . ?
Tb2 O13 2.314(10) . ?
Tb2 O25 2.362(11) . ?
Tb1 Co3 3.4657(18) . ?
Tb1 Co2 3.3845(19) . ?
Tb1 Co1 3.440(2) . ?
Tb1 Co7 3.319(2) . ?
Tb1 O18 2.413(9) . ?
Tb1 O19 2.340(10) . ?
Tb1 O2 2.452(8) . ?
Tb1 O36 2.509(10) . ?
Tb1 O4 2.361(11) . ?
Tb1 O5 2.334(11) . ?
Tb1 O28 2.260(9) . ?
Tb1 O29 2.370(10) . ?
Tb3 Co7 3.088(2) . ?
Tb3 Co6 3.080(3) . ?
Tb3 O36 2.406(10) . ?
Tb3 O35 2.382(10) . ?
Tb3 O34 2.482(10) . ?
Tb3 O33 2.298(12) . ?
Tb3 O27 2.522(11) . ?
Tb3 O31 2.464(13) . ?
Tb3 O23 2.499(12) . ?
Tb3 O32 2.453(14) . ?
Tb3 O1W 2.497(14) . ?
Tb3 C77 2.85(2) . ?
Co3 Co5 2.981(2) . ?
Co3 Co2 2.984(2) . ?
Co3 O21 2.019(9) . ?
Co3 O22 2.033(9) . ?
Co3 O17 2.095(8) . ?
Co3 O18 2.008(9) . ?
Co3 O19 2.055(9) . ?
Co3 O20 2.095(8) . ?
Co5 O21 1.935(9) . ?
Co5 O10 1.916(8) . ?
Co5 O20 1.896(9) . ?
Co5 O11 1.913(9) . ?
Co5 O9 1.876(8) . ?
Co5 N2 1.857(11) . ?
Co2 O17 1.895(9) . ?
Co2 O18 1.921(8) . ?
Co2 O2 1.909(8) . ?
Co2 O1 1.891(8) . ?
Co2 O3 1.919(9) . ?
Co2 N1 1.879(11) . ?
Co1 O17 2.081(8) . ?
Co1 O19 2.046(9) . ?
Co1 O2 2.224(9) . ?
Co1 O6 2.039(9) . ?
Co1 O8 2.109(10) . ?
Co1 O7 2.221(10) . ?
Co4 O22 2.048(9) . ?
Co4 O10 2.246(9) . ?
Co4 O20 2.096(8) . ?
Co4 O15 2.205(10) . ?
Co4 O14 2.030(10) . ?
Co4 O16 2.082(11) . ?
Co4 C44 2.506(16) . ?
Co7 O36 1.927(10) . ?
Co7 O35 1.904(10) . ?
Co7 O28 1.860(9) . ?
Co7 O30 1.875(12) . ?
Co7 O27 1.889(10) . ?
Co7 N4 1.848(14) . ?
Co6 O24 1.874(10) . ?
Co6 O34 1.888(10) . ?
Co6 O33 1.891(11) . ?
Co6 O23 1.894(12) . ?
Co6 O26 1.882(12) . ?
Co6 N3 1.873(16) . ?
O10 C33 1.446(14) . ?
O2 C9 1.418(14) . ?
O1 C1 1.305(15) . ?
O24 C57 1.411(19) . ?
O11 C34 1.299(18) . ?
O9 C25 1.312(17) . ?
O4 C10 1.259(17) . ?
O6 C15 1.231(17) . ?
O3 C10 1.276(17) . ?
O5 C15 1.244(17) . ?
O15 C44 1.282(18) . ?
O14 C39 1.249(17) . ?
O8 C20 1.243(17) . ?
O7 C20 1.283(17) . ?
O16 C44 1.252(16) . ?
O28 C71 1.456(18) . ?
O12 C34 1.22(2) . ?
O13 C39 1.270(17) . ?
O29 C72 1.267(17) . ?
O30 C72 1.259(18) . ?
O25 C58 1.23(2) . ?
O27 C63 1.273(17) . ?
N2 C32 1.487(16) . ?
N2 C31 1.258(16) . ?
N1 C7 1.291(16) . ?
N1 C8 1.465(16) . ?
O31 C77 1.20(2) . ?
O23 C49 1.42(2) . ?
N4 C69 1.326(19) . ?
N4 C70 1.52(2) . ?
C39 C40 1.55(2) . ?
O26 C58 1.30(2) . ?
C1 C6 1.373(19) . ?
C1 C2 1.44(2) . ?
C33 C32 1.540(18) . ?
C9 C8 1.567(18) . ?
C35 C34 1.57(2) . ?
C35 C38 1.53(2) . ?
C35 C37 1.50(2) . ?
C35 C36 1.58(2) . ?
C7 C6 1.402(19) . ?
C31 C26 1.452(19) . ?
C15 C16 1.57(2) . ?
C6 C5 1.44(2) . ?
C10 C11 1.49(2) . ?
C44 C45 1.50(2) . ?
C72 C73 1.53(2) . ?
C20 C21 1.50(2) . ?
O32 C77 1.32(2) . ?
N3 C55 1.32(2) . ?
N3 C56 1.40(2) . ?
C2 C3 1.37(2) . ?
C69 C64 1.46(2) . ?
C11 C13 1.51(2) . ?
C11 C14 1.54(2) . ?
C11 C12 1.51(3) . ?
C40 C41 1.50(2) . ?
C40 C42 1.46(3) . ?
C40 C43 1.45(3) . ?
C70 C71 1.45(2) . ?
C25 C26 1.40(2) . ?
C25 C30 1.38(2) . ?
C57 C56 1.53(2) . ?
C64 C63 1.42(2) . ?
C64 C65 1.41(2) . ?
C66 C67 1.34(2) . ?
C66 C65 1.34(2) . ?
C16 C19 1.51(2) . ?
C16 C17 1.48(2) . ?
C16 C18 1.49(2) . ?
C26 C27 1.42(2) . ?
C63 C68 1.42(2) . ?
C30 C29 1.37(2) . ?
C5 C4 1.37(3) . ?
C21 C24A 1.63(4) . ?
C21 C24B 1.30(7) . ?
C21 C23A 1.49(3) . ?
C21 C23B 1.54(8) . ?
C21 C22A 1.51(4) . ?
C21 C22B 1.56(7) . ?
C73 C74A 1.64(7) . ?
C73 C74B 1.44(3) . ?
C73 C75A 1.29(4) . ?
C73 C75B 1.69(5) . ?
C73 C76A 1.56(4) . ?
C73 C76B 1.63(4) . ?
C67 C68 1.44(2) . ?
C45 C47 1.58(3) . ?
C45 C48 1.44(2) . ?
C45 C46A 1.56(4) . ?
C45 C46B 1.49(5) . ?
C3 C4 1.43(3) . ?
C58 C59 1.61(3) . ?
C55 C50 1.35(3) . ?
C77 C78 1.62(3) . ?
C49 C50 1.24(3) . ?
C49 C54 1.43(3) . ?
C50 C51 1.51(3) . ?
C27 C28 1.40(2) . ?
C28 C29 1.41(3) . ?
C52 C51 1.34(3) . ?
C52 C53 1.37(3) . ?
C53 C54 1.50(3) . ?
C80A C78 1.53(8) . ?
C80B C78 1.56(4) . ?
C78 C81A 1.59(5) . ?
C78 C81B 1.55(5) . ?
C78 C79A 1.60(6) . ?
C78 C79B 1.38(6) . ?
C59 C60A 1.37(5) . ?
C59 C61A 1.52(4) . ?
C59 C62A 1.45(3) . ?
C59 C60B 1.52(5) . ?
C59 C61B 1.62(5) . ?
C59 C62B 1.46(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co5 Tb2 Co3 51.72(4) . . ?
Co5 Tb2 Co4 56.33(5) . . ?
Co4 Tb2 Co3 52.52(4) . . ?
Co6 Tb2 Co3 97.50(5) . . ?
Co6 Tb2 Co5 136.01(6) . . ?
Co6 Tb2 Co4 133.97(6) . . ?
O21 Tb2 Co3 34.5(2) . . ?
O21 Tb2 Co5 34.5(2) . . ?
O21 Tb2 Co4 73.4(2) . . ?
O21 Tb2 Co6 101.8(2) . . ?
O21 Tb2 O34 117.6(3) . . ?
O22 Tb2 Co3 34.5(2) . . ?
O22 Tb2 Co5 73.1(2) . . ?
O22 Tb2 Co4 35.7(2) . . ?
O22 Tb2 Co6 99.0(2) . . ?
O22 Tb2 O21 68.3(3) . . ?
O22 Tb2 O10 73.6(3) . . ?
O22 Tb2 O34 77.4(3) . . ?
O22 Tb2 O25 143.1(4) . . ?
O10 Tb2 Co3 71.46(19) . . ?
O10 Tb2 Co5 34.1(2) . . ?
O10 Tb2 Co4 40.8(2) . . ?
O10 Tb2 Co6 168.60(19) . . ?
O10 Tb2 O21 67.6(3) . . ?
O10 Tb2 O34 145.6(3) . . ?
O24 Tb2 Co3 88.7(3) . . ?
O24 Tb2 Co5 106.6(3) . . ?
O24 Tb2 Co4 140.8(3) . . ?
O24 Tb2 Co6 33.7(3) . . ?
O24 Tb2 O21 76.3(3) . . ?
O24 Tb2 O22 109.1(3) . . ?
O24 Tb2 O10 139.8(3) . . ?
O24 Tb2 O34 67.9(3) . . ?
O24 Tb2 O12 80.6(4) . . ?
O24 Tb2 O13 144.9(4) . . ?
O24 Tb2 O25 78.1(4) . . ?
O34 Tb2 Co3 94.5(3) . . ?
O34 Tb2 Co5 146.2(3) . . ?
O34 Tb2 Co4 105.7(3) . . ?
O34 Tb2 Co6 35.0(2) . . ?
O12 Tb2 Co3 109.6(3) . . ?
O12 Tb2 Co5 65.6(3) . . ?
O12 Tb2 Co4 114.5(3) . . ?
O12 Tb2 Co6 108.0(3) . . ?
O12 Tb2 O21 75.8(3) . . ?
O12 Tb2 O22 138.6(3) . . ?
O12 Tb2 O10 74.2(3) . . ?
O12 Tb2 O34 139.8(4) . . ?
O12 Tb2 O25 77.7(4) . . ?
O13 Tb2 Co3 112.8(2) . . ?
O13 Tb2 Co5 108.5(3) . . ?
O13 Tb2 Co4 63.9(2) . . ?
O13 Tb2 Co6 112.9(3) . . ?
O13 Tb2 O21 136.6(3) . . ?
O13 Tb2 O22 80.9(3) . . ?
O13 Tb2 O10 75.0(3) . . ?
O13 Tb2 O34 82.5(3) . . ?
O13 Tb2 O12 114.6(4) . . ?
O13 Tb2 O25 75.1(4) . . ?
O25 Tb2 Co3 163.8(3) . . ?
O25 Tb2 Co5 141.2(3) . . ?
O25 Tb2 Co4 138.7(3) . . ?
O25 Tb2 Co6 66.3(3) . . ?
O25 Tb2 O21 145.6(4) . . ?
O25 Tb2 O10 124.7(3) . . ?
O25 Tb2 O34 72.0(4) . . ?
Co2 Tb1 Co3 51.64(4) . . ?
Co2 Tb1 Co1 55.77(4) . . ?
Co1 Tb1 Co3 52.63(4) . . ?
Co7 Tb1 Co3 94.44(5) . . ?
Co7 Tb1 Co2 132.67(5) . . ?
Co7 Tb1 Co1 133.27(6) . . ?
O18 Tb1 Co3 34.4(2) . . ?
O18 Tb1 Co2 33.72(19) . . ?
O18 Tb1 Co1 72.5(2) . . ?
O18 Tb1 Co7 99.2(2) . . ?
O18 Tb1 O2 66.3(3) . . ?
O18 Tb1 O36 115.4(3) . . ?
O19 Tb1 Co3 35.1(2) . . ?
O19 Tb1 Co2 73.0(2) . . ?
O19 Tb1 Co1 35.4(2) . . ?
O19 Tb1 Co7 98.1(2) . . ?
O19 Tb1 O18 68.6(3) . . ?
O19 Tb1 O2 72.8(3) . . ?
O19 Tb1 O36 76.3(3) . . ?
O19 Tb1 O4 137.3(3) . . ?
O19 Tb1 O29 142.9(3) . . ?
O2 Tb1 Co3 71.04(18) . . ?
O2 Tb1 Co2 33.62(19) . . ?
O2 Tb1 Co1 40.1(2) . . ?
O2 Tb1 Co7 164.78(18) . . ?
O2 Tb1 O36 145.6(3) . . ?
O36 Tb1 Co3 92.0(2) . . ?
O36 Tb1 Co2 143.6(2) . . ?
O36 Tb1 Co1 105.8(2) . . ?
O36 Tb1 Co7 35.3(2) . . ?
O4 Tb1 Co3 108.7(2) . . ?
O4 Tb1 Co2 64.3(2) . . ?
O4 Tb1 Co1 112.3(2) . . ?
O4 Tb1 Co7 109.3(2) . . ?
O4 Tb1 O18 75.0(3) . . ?
O4 Tb1 O2 72.6(3) . . ?
O4 Tb1 O36 141.8(3) . . ?
O4 Tb1 O29 79.4(4) . . ?
O5 Tb1 Co3 112.6(3) . . ?
O5 Tb1 Co2 107.7(3) . . ?
O5 Tb1 Co1 63.6(3) . . ?
O5 Tb1 Co7 116.5(3) . . ?
O5 Tb1 O18 135.3(3) . . ?
O5 Tb1 O19 80.0(3) . . ?
O5 Tb1 O2 74.7(3) . . ?
O5 Tb1 O36 85.5(3) . . ?
O5 Tb1 O4 113.6(4) . . ?
O5 Tb1 O29 78.8(4) . . ?
O28 Tb1 Co3 85.3(2) . . ?
O28 Tb1 Co2 104.4(2) . . ?
O28 Tb1 Co1 137.6(2) . . ?
O28 Tb1 Co7 32.4(2) . . ?
O28 Tb1 O18 74.2(3) . . ?
O28 Tb1 O19 107.0(3) . . ?
O28 Tb1 O2 137.5(3) . . ?
O28 Tb1 O36 66.6(3) . . ?
O28 Tb1 O4 83.0(3) . . ?
O28 Tb1 O5 147.8(3) . . ?
O28 Tb1 O29 77.5(4) . . ?
O29 Tb1 Co3 160.0(3) . . ?
O29 Tb1 Co2 142.9(3) . . ?
O29 Tb1 Co1 142.3(3) . . ?
O29 Tb1 Co7 65.6(3) . . ?
O29 Tb1 O18 143.7(3) . . ?
O29 Tb1 O2 128.9(3) . . ?
O29 Tb1 O36 72.0(3) . . ?
Co6 Tb3 Co7 140.05(6) . . ?
O36 Tb3 Co7 38.6(2) . . ?
O36 Tb3 Co6 117.6(2) . . ?
O36 Tb3 O34 116.4(3) . . ?
O36 Tb3 O27 66.7(3) . . ?
O36 Tb3 O31 71.1(4) . . ?
O36 Tb3 O23 142.9(4) . . ?
O36 Tb3 O32 111.6(4) . . ?
O36 Tb3 O1W 142.7(4) . . ?
O36 Tb3 C77 89.5(5) . . ?
O35 Tb3 Co7 38.1(2) . . ?
O35 Tb3 Co6 108.9(3) . . ?
O35 Tb3 O36 63.2(3) . . ?
O35 Tb3 O34 75.6(3) . . ?
O35 Tb3 O27 63.9(4) . . ?
O35 Tb3 O31 132.4(4) . . ?
O35 Tb3 O23 138.8(4) . . ?
O35 Tb3 O32 136.6(4) . . ?
O35 Tb3 O1W 89.1(4) . . ?
O35 Tb3 C77 140.0(5) . . ?
O34 Tb3 Co7 113.0(2) . . ?
O34 Tb3 Co6 37.8(2) . . ?
O34 Tb3 O27 132.3(4) . . ?
O34 Tb3 O23 63.9(4) . . ?
O34 Tb3 O1W 76.0(4) . . ?
O34 Tb3 C77 144.4(5) . . ?
O33 Tb3 Co7 114.2(3) . . ?
O33 Tb3 Co6 37.8(3) . . ?
O33 Tb3 O36 81.5(4) . . ?
O33 Tb3 O35 103.4(4) . . ?
O33 Tb3 O34 62.9(3) . . ?
O33 Tb3 O27 148.1(4) . . ?
O33 Tb3 O31 81.4(4) . . ?
O33 Tb3 O23 65.5(4) . . ?
O33 Tb3 O32 118.8(4) . . ?
O33 Tb3 O1W 131.6(4) . . ?
O33 Tb3 C77 100.4(5) . . ?
O27 Tb3 Co7 37.7(2) . . ?
O27 Tb3 Co6 169.8(3) . . ?
O27 Tb3 C77 79.0(5) . . ?
O31 Tb3 Co7 96.2(3) . . ?
O31 Tb3 Co6 103.1(3) . . ?
O31 Tb3 O34 140.5(4) . . ?
O31 Tb3 O27 87.0(4) . . ?
O31 Tb3 O23 86.9(4) . . ?
O31 Tb3 O1W 123.2(5) . . ?
O31 Tb3 C77 24.7(5) . . ?
O23 Tb3 Co7 176.8(3) . . ?
O23 Tb3 Co6 37.9(3) . . ?
O23 Tb3 O27 143.6(4) . . ?
O23 Tb3 C77 80.7(5) . . ?
O32 Tb3 Co7 109.1(3) . . ?
O32 Tb3 Co6 110.4(3) . . ?
O32 Tb3 O34 131.3(4) . . ?
O32 Tb3 O27 74.6(4) . . ?
O32 Tb3 O31 52.3(4) . . ?
O32 Tb3 O23 73.4(4) . . ?
O32 Tb3 O1W 70.8(5) . . ?
O32 Tb3 C77 27.7(5) . . ?
O1W Tb3 Co7 104.3(4) . . ?
O1W Tb3 Co6 93.9(4) . . ?
O1W Tb3 O27 79.2(4) . . ?
O1W Tb3 O23 74.4(5) . . ?
O1W Tb3 C77 98.5(6) . . ?
C77 Tb3 Co7 102.5(4) . . ?
C77 Tb3 Co6 109.7(4) . . ?
Tb1 Co3 Tb2 125.81(5) . . ?
Co5 Co3 Tb2 62.11(5) . . ?
Co5 Co3 Tb1 172.06(7) . . ?
Co5 Co3 Co2 109.30(7) . . ?
Co2 Co3 Tb2 171.40(7) . . ?
Co2 Co3 Tb1 62.78(5) . . ?
O21 Co3 Tb2 42.6(3) . . ?
O21 Co3 Tb1 145.3(3) . . ?
O21 Co3 Co5 40.0(2) . . ?
O21 Co3 Co2 131.3(3) . . ?
O21 Co3 O22 82.5(4) . . ?
O21 Co3 O17 94.4(3) . . ?
O21 Co3 O19 104.4(4) . . ?
O21 Co3 O20 78.6(3) . . ?
O22 Co3 Tb2 40.8(3) . . ?
O22 Co3 Tb1 100.0(3) . . ?
O22 Co3 Co5 86.1(3) . . ?
O22 Co3 Co2 142.5(3) . . ?
O22 Co3 O17 174.9(3) . . ?
O22 Co3 O19 102.1(3) . . ?
O22 Co3 O20 83.1(3) . . ?
O17 Co3 Tb2 136.7(2) . . ?
O17 Co3 Tb1 84.8(2) . . ?
O17 Co3 Co5 88.9(2) . . ?
O17 Co3 Co2 39.1(2) . . ?
O18 Co3 Tb2 145.4(2) . . ?
O18 Co3 Tb1 42.7(2) . . ?
O18 Co3 Co5 131.0(3) . . ?
O18 Co3 Co2 39.5(2) . . ?
O18 Co3 O21 169.0(4) . . ?
O18 Co3 O22 104.6(4) . . ?
O18 Co3 O17 77.9(3) . . ?
O18 Co3 O19 82.5(4) . . ?
O18 Co3 O20 93.8(3) . . ?
O19 Co3 Tb2 101.2(3) . . ?
O19 Co3 Tb1 40.9(3) . . ?
O19 Co3 Co5 142.8(3) . . ?
O19 Co3 Co2 86.1(3) . . ?
O19 Co3 O17 82.5(3) . . ?
O19 Co3 O20 174.2(3) . . ?
O20 Co3 Tb2 84.4(2) . . ?
O20 Co3 Tb1 136.1(3) . . ?
O20 Co3 Co5 39.2(2) . . ?
O20 Co3 Co2 88.2(2) . . ?
O20 Co3 O17 92.4(3) . . ?
Co3 Co5 Tb2 66.17(5) . . ?
O21 Co5 Tb2 45.0(3) . . ?
O21 Co5 Co3 42.1(3) . . ?
O10 Co5 Tb2 44.8(2) . . ?
O10 Co5 Co3 90.0(3) . . ?
O10 Co5 O21 88.3(4) . . ?
O20 Co5 Tb2 90.8(3) . . ?
O20 Co5 Co3 44.3(3) . . ?
O20 Co5 O21 85.7(4) . . ?
O20 Co5 O10 82.5(4) . . ?
O20 Co5 O11 177.1(4) . . ?
O11 Co5 Tb2 86.4(3) . . ?
O11 Co5 Co3 133.5(3) . . ?
O11 Co5 O21 91.9(4) . . ?
O11 Co5 O10 95.9(4) . . ?
O9 Co5 Tb2 134.4(3) . . ?
O9 Co5 Co3 84.7(3) . . ?
O9 Co5 O21 89.8(4) . . ?
O9 Co5 O10 173.9(4) . . ?
O9 Co5 O20 91.6(4) . . ?
O9 Co5 O11 90.0(4) . . ?
N2 Co5 Tb2 129.3(4) . . ?
N2 Co5 Co3 139.6(4) . . ?
N2 Co5 O21 174.2(4) . . ?
N2 Co5 O10 86.2(4) . . ?
N2 Co5 O20 95.4(4) . . ?
N2 Co5 O11 86.8(4) . . ?
N2 Co5 O9 95.8(4) . . ?
Co3 Co2 Tb1 65.58(5) . . ?
O17 Co2 Tb1 90.2(3) . . ?
O17 Co2 Co3 44.2(3) . . ?
O17 Co2 O18 85.1(4) . . ?
O17 Co2 O2 81.8(4) . . ?
O17 Co2 O3 176.7(4) . . ?
O18 Co2 Tb1 44.2(3) . . ?
O18 Co2 Co3 41.7(3) . . ?
O2 Co2 Tb1 45.3(2) . . ?
O2 Co2 Co3 89.8(2) . . ?
O2 Co2 O18 88.0(3) . . ?
O2 Co2 O3 95.9(4) . . ?
O1 Co2 Tb1 133.9(3) . . ?
O1 Co2 Co3 85.2(3) . . ?
O1 Co2 O17 92.4(4) . . ?
O1 Co2 O18 90.2(4) . . ?
O1 Co2 O2 174.1(4) . . ?
O1 Co2 O3 89.9(4) . . ?
O3 Co2 Tb1 86.6(3) . . ?
O3 Co2 Co3 133.8(3) . . ?
O3 Co2 O18 92.6(4) . . ?
N1 Co2 Tb1 129.9(3) . . ?
N1 Co2 Co3 138.7(3) . . ?
N1 Co2 O17 94.6(4) . . ?
N1 Co2 O18 174.1(4) . . ?
N1 Co2 O2 86.1(4) . . ?
N1 Co2 O1 95.7(4) . . ?
N1 Co2 O3 87.5(4) . . ?
O17 Co1 Tb1 85.7(2) . . ?
O17 Co1 O2 70.6(3) . . ?
O17 Co1 O8 96.5(4) . . ?
O17 Co1 O7 91.0(4) . . ?
O19 Co1 Tb1 41.5(3) . . ?
O19 Co1 O17 83.0(3) . . ?
O19 Co1 O2 83.4(3) . . ?
O19 Co1 O8 98.8(4) . . ?
O19 Co1 O7 157.3(4) . . ?
O2 Co1 Tb1 45.3(2) . . ?
O6 Co1 Tb1 84.1(3) . . ?
O6 Co1 O17 157.1(4) . . ?
O6 Co1 O19 102.3(4) . . ?
O6 Co1 O2 87.7(4) . . ?
O6 Co1 O8 104.5(4) . . ?
O6 Co1 O7 91.7(4) . . ?
O8 Co1 Tb1 139.8(3) . . ?
O8 Co1 O2 166.7(4) . . ?
O8 Co1 O7 60.0(4) . . ?
O7 Co1 Tb1 160.1(3) . . ?
O7 Co1 O2 115.3(3) . . ?
O22 Co4 Tb2 42.0(3) . . ?
O22 Co4 O10 83.0(3) . . ?
O22 Co4 O20 82.7(3) . . ?
O22 Co4 O15 159.0(4) . . ?
O22 Co4 O16 100.3(4) . . ?
O22 Co4 C44 129.8(5) . . ?
O10 Co4 Tb2 44.5(2) . . ?
O10 Co4 C44 142.8(5) . . ?
O20 Co4 Tb2 85.7(2) . . ?
O20 Co4 O10 70.6(3) . . ?
O20 Co4 O15 90.3(4) . . ?
O20 Co4 C44 94.1(4) . . ?
O15 Co4 Tb2 157.3(3) . . ?
O15 Co4 O10 113.3(4) . . ?
O15 Co4 C44 30.7(4) . . ?
O14 Co4 Tb2 85.0(3) . . ?
O14 Co4 O22 101.1(4) . . ?
O14 Co4 O10 91.2(4) . . ?
O14 Co4 O20 161.0(4) . . ?
O14 Co4 O15 92.0(4) . . ?
O14 Co4 O16 101.8(4) . . ?
O14 Co4 C44 97.5(5) . . ?
O16 Co4 Tb2 142.0(3) . . ?
O16 Co4 O10 165.6(4) . . ?
O16 Co4 O20 95.8(4) . . ?
O16 Co4 O15 60.6(4) . . ?
O16 Co4 C44 29.9(4) . . ?
C44 Co4 Tb2 171.8(4) . . ?
Tb3 Co7 Tb1 94.89(6) . . ?
O36 Co7 Tb1 48.7(3) . . ?
O36 Co7 Tb3 51.2(3) . . ?
O35 Co7 Tb1 94.6(3) . . ?
O35 Co7 Tb3 50.5(3) . . ?
O35 Co7 O36 81.8(4) . . ?
O28 Co7 Tb1 40.6(3) . . ?
O28 Co7 Tb3 122.6(3) . . ?
O28 Co7 O36 87.8(4) . . ?
O28 Co7 O35 91.0(4) . . ?
O28 Co7 O30 93.6(5) . . ?
O28 Co7 O27 177.2(5) . . ?
O30 Co7 Tb1 85.9(4) . . ?
O30 Co7 Tb3 122.9(3) . . ?
O30 Co7 O36 93.7(5) . . ?
O30 Co7 O35 173.4(5) . . ?
O30 Co7 O27 88.8(5) . . ?
O27 Co7 Tb1 138.3(4) . . ?
O27 Co7 Tb3 54.7(3) . . ?
O27 Co7 O36 90.5(5) . . ?
O27 Co7 O35 86.4(5) . . ?
N4 Co7 Tb1 126.5(5) . . ?
N4 Co7 Tb3 130.1(5) . . ?
N4 Co7 O36 173.5(5) . . ?
N4 Co7 O35 94.8(6) . . ?
N4 Co7 O28 86.6(5) . . ?
N4 Co7 O30 90.2(6) . . ?
N4 Co7 O27 94.8(6) . . ?
Tb3 Co6 Tb2 96.00(6) . . ?
O24 Co6 Tb2 42.4(3) . . ?
O24 Co6 Tb3 123.2(3) . . ?
O24 Co6 O34 90.5(4) . . ?
O24 Co6 O33 90.4(5) . . ?
O24 Co6 O23 177.1(5) . . ?
O24 Co6 O26 93.8(5) . . ?
O34 Co6 Tb2 49.3(3) . . ?
O34 Co6 Tb3 53.7(3) . . ?
O34 Co6 O33 82.9(5) . . ?
O34 Co6 O23 88.4(5) . . ?
O33 Co6 Tb2 94.0(3) . . ?
O33 Co6 Tb3 48.1(4) . . ?
O33 Co6 O23 86.8(5) . . ?
O23 Co6 Tb2 137.0(4) . . ?
O23 Co6 Tb3 54.2(4) . . ?
O26 Co6 Tb2 87.2(4) . . ?
O26 Co6 Tb3 126.8(4) . . ?
O26 Co6 O34 94.1(5) . . ?
O26 Co6 O33 174.8(6) . . ?
O26 Co6 O23 88.9(6) . . ?
N3 Co6 Tb2 126.9(5) . . ?
N3 Co6 Tb3 128.0(5) . . ?
N3 Co6 O24 85.4(6) . . ?
N3 Co6 O34 175.7(6) . . ?
N3 Co6 O33 95.8(6) . . ?
N3 Co6 O23 95.6(6) . . ?
N3 Co6 O26 87.5(6) . . ?
Co3 O21 Tb2 102.9(4) . . ?
Co5 O21 Tb2 100.5(4) . . ?
Co5 O21 Co3 97.8(4) . . ?
Co3 O22 Tb2 104.8(4) . . ?
Co3 O22 Co4 96.9(4) . . ?
Co4 O22 Tb2 102.2(4) . . ?
Co2 O17 Co3 96.7(4) . . ?
Co2 O17 Co1 106.7(4) . . ?
Co1 O17 Co3 94.3(3) . . ?
Co5 O10 Tb2 101.2(3) . . ?
Co5 O10 Co4 100.3(4) . . ?
Co4 O10 Tb2 94.7(3) . . ?
C33 O10 Tb2 130.7(8) . . ?
C33 O10 Co5 109.4(8) . . ?
C33 O10 Co4 115.9(8) . . ?
Co3 O18 Tb1 102.9(3) . . ?
Co2 O18 Tb1 102.1(3) . . ?
Co2 O18 Co3 98.8(4) . . ?
Co3 O19 Tb1 103.9(4) . . ?
Co1 O19 Tb1 103.1(4) . . ?
Co1 O19 Co3 96.6(4) . . ?
Co2 O2 Tb1 101.1(3) . . ?
Co2 O2 Co1 100.9(3) . . ?
Co1 O2 Tb1 94.6(3) . . ?
C9 O2 Tb1 132.8(7) . . ?
C9 O2 Co2 108.0(8) . . ?
C9 O2 Co1 114.9(8) . . ?
Co3 O20 Co4 93.5(4) . . ?
Co5 O20 Co3 96.5(4) . . ?
Co5 O20 Co4 106.5(4) . . ?
Tb3 O36 Tb1 147.8(4) . . ?
Co7 O36 Tb1 96.0(4) . . ?
Co7 O36 Tb3 90.2(4) . . ?
C1 O1 Co2 123.7(8) . . ?
Co6 O24 Tb2 103.8(5) . . ?
C57 O24 Tb2 135.5(10) . . ?
C57 O24 Co6 112.7(10) . . ?
C34 O11 Co5 122.5(11) . . ?
C25 O9 Co5 124.4(9) . . ?
C10 O4 Tb1 136.9(10) . . ?
C15 O6 Co1 124.5(10) . . ?
C10 O3 Co2 125.3(10) . . ?
Co7 O35 Tb3 91.5(4) . . ?
C15 O5 Tb1 140.5(10) . . ?
C44 O15 Co4 87.7(9) . . ?
C39 O14 Co4 124.3(10) . . ?
C20 O8 Co1 94.0(10) . . ?
C20 O7 Co1 87.8(9) . . ?
C44 O16 Co4 94.2(10) . . ?
Co7 O28 Tb1 107.0(4) . . ?
C71 O28 Tb1 134.9(9) . . ?
C71 O28 Co7 109.4(9) . . ?
Tb3 O34 Tb2 143.3(5) . . ?
Co6 O34 Tb2 95.7(4) . . ?
Co6 O34 Tb3 88.6(4) . . ?
C34 O12 Tb2 134.3(10) . . ?
C39 O13 Tb2 141.9(10) . . ?
C72 O29 Tb1 134.3(11) . . ?
Co6 O33 Tb3 94.2(5) . . ?
C72 O30 Co7 129.3(11) . . ?
C58 O25 Tb2 132.6(13) . . ?
Co7 O27 Tb3 87.6(4) . . ?
C63 O27 Tb3 143.1(11) . . ?
C63 O27 Co7 125.0(11) . . ?
C32 N2 Co5 113.0(9) . . ?
C31 N2 Co5 126.2(10) . . ?
C31 N2 C32 120.6(11) . . ?
C7 N1 Co2 124.3(10) . . ?
C7 N1 C8 121.5(11) . . ?
C8 N1 Co2 114.1(8) . . ?
C77 O31 Tb3 95.9(13) . . ?
Co6 O23 Tb3 87.9(4) . . ?
C49 O23 Tb3 148.3(11) . . ?
C49 O23 Co6 116.6(12) . . ?
C69 N4 Co7 124.6(13) . . ?
C69 N4 C70 121.6(15) . . ?
C70 N4 Co7 112.8(10) . . ?
O14 C39 O13 124.8(14) . . ?
O14 C39 C40 120.7(15) . . ?
O13 C39 C40 114.3(15) . . ?
C58 O26 Co6 125.3(13) . . ?
O1 C1 C6 125.3(13) . . ?
O1 C1 C2 114.3(13) . . ?
C6 C1 C2 120.3(14) . . ?
O10 C33 C32 105.5(10) . . ?
N2 C32 C33 106.3(10) . . ?
O2 C9 C8 108.0(10) . . ?
C34 C35 C36 108.0(14) . . ?
C38 C35 C34 114.9(15) . . ?
C38 C35 C36 106.7(15) . . ?
C37 C35 C34 109.2(14) . . ?
C37 C35 C38 109.4(16) . . ?
C37 C35 C36 108.6(16) . . ?
N1 C7 C6 124.7(13) . . ?
N2 C31 C26 123.7(14) . . ?
O6 C15 O5 125.5(15) . . ?
O6 C15 C16 119.9(15) . . ?
O5 C15 C16 114.5(15) . . ?
C1 C6 C7 124.8(14) . . ?
C1 C6 C5 117.9(15) . . ?
C7 C6 C5 117.3(15) . . ?
O4 C10 O3 126.2(14) . . ?
O4 C10 C11 116.6(15) . . ?
O3 C10 C11 116.7(15) . . ?
O11 C34 C35 109.6(17) . . ?
O12 C34 O11 130.8(15) . . ?
O12 C34 C35 119.7(15) . . ?
O15 C44 Co4 61.5(8) . . ?
O15 C44 C45 119.0(14) . . ?
O16 C44 Co4 55.9(8) . . ?
O16 C44 O15 117.4(15) . . ?
O16 C44 C45 123.6(16) . . ?
C45 C44 Co4 179.5(14) . . ?
O29 C72 C73 118.9(16) . . ?
O30 C72 O29 124.1(16) . . ?
O30 C72 C73 116.9(16) . . ?
O8 C20 O7 118.2(15) . . ?
O8 C20 C21 122.5(15) . . ?
O7 C20 C21 119.3(15) . . ?
C77 O32 Tb3 93.0(12) . . ?
C55 N3 Co6 122.9(16) . . ?
C55 N3 C56 126.3(19) . . ?
C56 N3 Co6 110.6(13) . . ?
C3 C2 C1 119.3(17) . . ?
N4 C69 C64 122.8(16) . . ?
C10 C11 C13 110.6(15) . . ?
C10 C11 C14 110.4(16) . . ?
C10 C11 C12 107.9(16) . . ?
C13 C11 C14 106.1(17) . . ?
C12 C11 C13 114.8(18) . . ?
C12 C11 C14 106.8(17) . . ?
N1 C8 C9 103.1(10) . . ?
C41 C40 C39 111.4(17) . . ?
C42 C40 C39 109.3(15) . . ?
C42 C40 C41 107.0(19) . . ?
C43 C40 C39 108.6(18) . . ?
C43 C40 C41 111.5(18) . . ?
C43 C40 C42 109(2) . . ?
C71 C70 N4 103.3(14) . . ?
O9 C25 C26 123.5(14) . . ?
O9 C25 C30 117.9(15) . . ?
C30 C25 C26 118.5(16) . . ?
O24 C57 C56 103.8(15) . . ?
C63 C64 C69 122.5(15) . . ?
C63 C64 C65 123.1(16) . . ?
C65 C64 C69 114.2(16) . . ?
C67 C66 C65 122.1(18) . . ?
C19 C16 C15 109.5(14) . . ?
C17 C16 C15 109.7(15) . . ?
C17 C16 C19 111.3(17) . . ?
C18 C16 C15 107.6(15) . . ?
C18 C16 C19 106.1(17) . . ?
C18 C16 C17 112.5(18) . . ?
C25 C26 C31 123.9(15) . . ?
C25 C26 C27 121.2(16) . . ?
C27 C26 C31 114.6(15) . . ?
O27 C63 C64 124.3(15) . . ?
O27 C63 C68 119.6(16) . . ?
C64 C63 C68 116.0(15) . . ?
C70 C71 O28 110.0(14) . . ?
C29 C30 C25 122.3(18) . . ?
C4 C5 C6 123.4(19) . . ?
C20 C21 C24A 102.3(17) . . ?
C20 C21 C23B 115(3) . . ?
C20 C21 C22A 106.9(19) . . ?
C20 C21 C22B 107(3) . . ?
C24B C21 C20 109(3) . . ?
C24B C21 C23B 136(4) . . ?
C24B C21 C22B 106(6) . . ?
C23A C21 C20 112.3(19) . . ?
C23A C21 C24A 96(3) . . ?
C23A C21 C22A 131(3) . . ?
C23B C21 C22B 57(5) . . ?
C22A C21 C24A 104(3) . . ?
C72 C73 C74A 110(3) . . ?
C72 C73 C75B 98(2) . . ?
C72 C73 C76A 113(2) . . ?
C72 C73 C76B 96.8(19) . . ?
C74B C73 C72 113(2) . . ?
C74B C73 C75B 106(3) . . ?
C74B C73 C76B 71(3) . . ?
C75A C73 C72 109(3) . . ?
C75A C73 C74A 103(4) . . ?
C75A C73 C76A 63(3) . . ?
C76A C73 C74A 137(3) . . ?
C76B C73 C75B 165(3) . . ?
C66 C67 C68 121.7(17) . . ?
C44 C45 C47 104.4(15) . . ?
C44 C45 C46A 112.3(18) . . ?
C44 C45 C46B 105(2) . . ?
C48 C45 C44 116.1(17) . . ?
C48 C45 C47 100.5(19) . . ?
C48 C45 C46A 125(2) . . ?
C48 C45 C46B 89(3) . . ?
C46A C45 C47 92(2) . . ?
C46B C45 C47 141(3) . . ?
C2 C3 C4 122(2) . . ?
C66 C65 C64 118.5(17) . . ?
O25 C58 O26 127.4(19) . . ?
O25 C58 C59 116.6(19) . . ?
O26 C58 C59 116.0(18) . . ?
C63 C68 C67 118.6(17) . . ?
N3 C55 C50 124(2) . . ?
O31 C77 Tb3 59.4(11) . . ?
O31 C77 O32 119(2) . . ?
O31 C77 C78 118(2) . . ?
O32 C77 Tb3 59.3(10) . . ?
O32 C77 C78 122(2) . . ?
C78 C77 Tb3 167.1(15) . . ?
C50 C49 O23 127(2) . . ?
C50 C49 C54 125(2) . . ?
C54 C49 O23 108(2) . . ?
C55 C50 C51 109(2) . . ?
C49 C50 C55 128(2) . . ?
C49 C50 C51 123(2) . . ?
C28 C27 C26 118.1(18) . . ?
C27 C28 C29 120(2) . . ?
C5 C4 C3 117(2) . . ?
C30 C29 C28 119(2) . . ?
N3 C56 C57 108.0(17) . . ?
C51 C52 C53 133(3) . . ?
C52 C51 C50 110(2) . . ?
C52 C53 C54 112(2) . . ?
C49 C54 C53 116(2) . . ?
C80A C78 C77 101(3) . . ?
C80A C78 C81A 60(4) . . ?
C80A C78 C79A 130(5) . . ?
C80B C78 C77 108(2) . . ?
C81A C78 C77 97(2) . . ?
C81A C78 C79A 148(4) . . ?
C81B C78 C77 109(3) . . ?
C81B C78 C80B 135(3) . . ?
C79A C78 C77 108(3) . . ?
C79B C78 C77 112(3) . . ?
C79B C78 C80B 123(4) . . ?
C79B C78 C81B 63(5) . . ?
C58 C59 C61B 100(2) . . ?
C60A C59 C58 111(2) . . ?
C60A C59 C61A 139(3) . . ?
C60A C59 C62A 106(3) . . ?
C61A C59 C58 109(2) . . ?
C62A C59 C58 107(2) . . ?
C62A C59 C61A 65(2) . . ?
C60B C59 C58 110(2) . . ?
C60B C59 C61B 65(3) . . ?
C62B C59 C58 105(3) . . ?
C62B C59 C60B 98(4) . . ?
C62B C59 C61B 154(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 Co5 O20 Co3 53.6(3) . . . . ?
Tb2 Co5 O20 Co4 -42.0(3) . . . . ?
Tb2 Co5 O9 C25 155.5(10) . . . . ?
Tb2 Co5 N2 C32 16.1(11) . . . . ?
Tb2 Co5 N2 C31 -158.2(10) . . . . ?
Tb2 Co6 O24 C57 -154.0(13) . . . . ?
Tb2 Co6 O34 Tb3 -143.5(5) . . . . ?
Tb2 Co6 O33 Tb3 94.5(3) . . . . ?
Tb2 Co6 O23 Tb3 -54.2(6) . . . . ?
Tb2 Co6 O23 C49 146.8(11) . . . . ?
Tb2 Co6 O26 C58 -4.1(16) . . . . ?
Tb2 Co6 N3 C55 -153.1(14) . . . . ?
Tb2 Co6 N3 C56 23.6(16) . . . . ?
Tb2 O10 C33 C32 -168.8(8) . . . . ?
Tb2 O24 C57 C56 -179.0(11) . . . . ?
Tb2 O12 C34 O11 -4(3) . . . . ?
Tb2 O12 C34 C35 175.8(10) . . . . ?
Tb2 O13 C39 O14 -3(3) . . . . ?
Tb2 O13 C39 C40 171.8(12) . . . . ?
Tb2 O25 C58 O26 14(3) . . . . ?
Tb2 O25 C58 C59 -164.1(13) . . . . ?
Tb1 Co2 O17 Co3 53.4(3) . . . . ?
Tb1 Co2 O17 Co1 -43.1(3) . . . . ?
Tb1 Co2 O1 C1 161.5(9) . . . . ?
Tb1 Co2 N1 C7 -160.1(10) . . . . ?
Tb1 Co2 N1 C8 16.7(10) . . . . ?
Tb1 Co7 O28 C71 -152.8(12) . . . . ?
Tb1 Co7 O30 C72 -5.5(14) . . . . ?
Tb1 Co7 O27 Tb3 -50.4(6) . . . . ?
Tb1 Co7 O27 C63 148.2(11) . . . . ?
Tb1 Co7 N4 C69 -150.4(12) . . . . ?
Tb1 Co7 N4 C70 17.5(14) . . . . ?
Tb1 O2 C9 C8 -170.4(8) . . . . ?
Tb1 O4 C10 O3 -10(2) . . . . ?
Tb1 O4 C10 C11 177.7(10) . . . . ?
Tb1 O5 C15 O6 -20(3) . . . . ?
Tb1 O5 C15 C16 159.8(11) . . . . ?
Tb1 O28 C71 C70 178.0(10) . . . . ?
Tb1 O29 C72 O30 10(3) . . . . ?
Tb1 O29 C72 C73 -174.0(12) . . . . ?
Tb3 Co7 O28 Tb1 -53.9(5) . . . . ?
Tb3 Co7 O28 C71 153.3(9) . . . . ?
Tb3 Co7 O30 C72 87.6(14) . . . . ?
Tb3 Co7 O27 C63 -161.4(15) . . . . ?
Tb3 Co7 N4 C69 70.1(16) . . . . ?
Tb3 Co7 N4 C70 -122.0(10) . . . . ?
Tb3 Co6 O24 Tb2 -58.0(5) . . . . ?
Tb3 Co6 O24 C57 148.0(10) . . . . ?
Tb3 Co6 O34 Tb2 143.5(5) . . . . ?
Tb3 Co6 O23 C49 -159.0(14) . . . . ?
Tb3 Co6 O26 C58 91.3(16) . . . . ?
Tb3 Co6 N3 C55 68.0(17) . . . . ?
Tb3 Co6 N3 C56 -115.3(13) . . . . ?
Tb3 O27 C63 C64 -135.5(15) . . . . ?
Tb3 O27 C63 C68 48(2) . . . . ?
Tb3 O31 C77 O32 5(2) . . . . ?
Tb3 O31 C77 C78 -165.4(17) . . . . ?
Tb3 O23 C49 C50 -120(3) . . . . ?
Tb3 O23 C49 C54 62(3) . . . . ?
Tb3 O32 C77 O31 -5(2) . . . . ?
Tb3 O32 C77 C78 165.0(18) . . . . ?
Tb3 C77 C78 C80A -155(8) . . . . ?
Tb3 C77 C78 C80B -111(7) . . . . ?
Tb3 C77 C78 C81A 145(7) . . . . ?
Tb3 C77 C78 C81B 96(8) . . . . ?
Tb3 C77 C78 C79A -15(9) . . . . ?
Tb3 C77 C78 C79B 28(9) . . . . ?
Co3 Co5 O20 Co4 -95.6(4) . . . . ?
Co3 Co5 O9 C25 -155.7(11) . . . . ?
Co3 Co5 N2 C32 -82.9(10) . . . . ?
Co3 Co5 N2 C31 102.8(12) . . . . ?
Co3 Co2 O17 Co1 -96.5(4) . . . . ?
Co3 Co2 O1 C1 -149.6(11) . . . . ?
Co3 Co2 N1 C7 102.1(11) . . . . ?
Co3 Co2 N1 C8 -81.1(10) . . . . ?
Co5 O10 C33 C32 -43.8(12) . . . . ?
Co5 O11 C34 O12 -3(2) . . . . ?
Co5 O11 C34 C35 176.6(9) . . . . ?
Co5 O9 C25 C26 9(2) . . . . ?
Co5 O9 C25 C30 -173.7(12) . . . . ?
Co5 N2 C32 C33 -27.0(13) . . . . ?
Co5 N2 C31 C26 -5(2) . . . . ?
Co2 O2 C9 C8 -45.3(12) . . . . ?
Co2 O1 C1 C6 5(2) . . . . ?
Co2 O1 C1 C2 -172.4(10) . . . . ?
Co2 O3 C10 O4 1(2) . . . . ?
Co2 O3 C10 C11 173.0(10) . . . . ?
Co2 N1 C7 C6 -8(2) . . . . ?
Co2 N1 C8 C9 -27.7(12) . . . . ?
Co1 O2 C9 C8 66.3(12) . . . . ?
Co1 O6 C15 O5 7(2) . . . . ?
Co1 O6 C15 C16 -172.1(10) . . . . ?
Co1 O8 C20 O7 -0.4(15) . . . . ?
Co1 O8 C20 C21 -179.6(15) . . . . ?
Co1 O7 C20 O8 0.4(15) . . . . ?
Co1 O7 C20 C21 179.6(15) . . . . ?
Co4 O10 C33 C32 68.6(11) . . . . ?
Co4 O15 C44 O16 1.8(14) . . . . ?
Co4 O15 C44 C45 179.8(14) . . . . ?
Co4 O14 C39 O13 2(2) . . . . ?
Co4 O14 C39 C40 -172.9(12) . . . . ?
Co4 O16 C44 O15 -1.9(15) . . . . ?
Co4 O16 C44 C45 -179.8(15) . . . . ?
Co7 O28 C71 C70 -40.1(16) . . . . ?
Co7 O30 C72 O29 0(3) . . . . ?
Co7 O30 C72 C73 -175.6(12) . . . . ?
Co7 O27 C63 C64 12(2) . . . . ?
Co7 O27 C63 C68 -164.2(11) . . . . ?
Co7 N4 C69 C64 -12(2) . . . . ?
Co7 N4 C70 C71 -31.5(17) . . . . ?
Co6 O24 C57 C56 -36.4(17) . . . . ?
Co6 O23 C49 C50 18(3) . . . . ?
Co6 O23 C49 C54 -160.8(13) . . . . ?
Co6 O26 C58 O25 -3(3) . . . . ?
Co6 O26 C58 C59 174.8(14) . . . . ?
Co6 N3 C55 C50 -4(3) . . . . ?
Co6 N3 C56 C57 -37(2) . . . . ?
O21 Co5 O20 Co3 8.9(4) . . . . ?
O21 Co5 O20 Co4 -86.7(4) . . . . ?
O21 Co5 O9 C25 162.5(11) . . . . ?
O17 Co2 O1 C1 -105.9(11) . . . . ?
O17 Co2 N1 C7 105.8(11) . . . . ?
O17 Co2 N1 C8 -77.4(9) . . . . ?
O10 Co5 O20 Co3 97.7(4) . . . . ?
O10 Co5 O20 Co4 2.1(4) . . . . ?
O10 Co5 N2 C32 2.6(9) . . . . ?
O10 Co5 N2 C31 -171.6(12) . . . . ?
O10 C33 C32 N2 44.9(14) . . . . ?
O18 Co2 O17 Co3 9.5(3) . . . . ?
O18 Co2 O17 Co1 -87.0(4) . . . . ?
O18 Co2 O1 C1 169.0(11) . . . . ?
O2 Co2 O17 Co3 98.2(3) . . . . ?
O2 Co2 O17 Co1 1.6(4) . . . . ?
O2 Co2 N1 C7 -172.7(12) . . . . ?
O2 Co2 N1 C8 4.1(9) . . . . ?
O2 C9 C8 N1 46.9(14) . . . . ?
O20 Co5 O9 C25 -111.8(11) . . . . ?
O20 Co5 N2 C32 -79.4(9) . . . . ?
O20 Co5 N2 C31 106.3(12) . . . . ?
O36 Co7 O28 Tb1 -14.1(5) . . . . ?
O36 Co7 O28 C71 -166.9(10) . . . . ?
O36 Co7 O30 C72 42.6(14) . . . . ?
O36 Co7 O27 Tb3 -39.2(4) . . . . ?
O36 Co7 O27 C63 159.4(13) . . . . ?
O1 Co2 O17 Co3 -80.5(4) . . . . ?
O1 Co2 O17 Co1 -177.1(4) . . . . ?
O1 Co2 N1 C7 12.9(12) . . . . ?
O1 Co2 N1 C8 -170.3(9) . . . . ?
O1 C1 C6 C7 4(3) . . . . ?
O1 C1 C6 C5 -177.5(15) . . . . ?
O1 C1 C2 C3 179.5(16) . . . . ?
O24 Co6 O34 Tb2 11.2(4) . . . . ?
O24 Co6 O34 Tb3 -132.3(4) . . . . ?
O24 Co6 O33 Tb3 136.8(4) . . . . ?
O24 Co6 O26 C58 -46.0(17) . . . . ?
O24 Co6 N3 C55 -162.6(16) . . . . ?
O24 Co6 N3 C56 14.1(13) . . . . ?
O24 C57 C56 N3 47(2) . . . . ?
O11 Co5 O9 C25 70.6(12) . . . . ?
O11 Co5 N2 C32 98.7(9) . . . . ?
O11 Co5 N2 C31 -75.5(12) . . . . ?
O9 Co5 O20 Co3 -80.8(4) . . . . ?
O9 Co5 O20 Co4 -176.4(4) . . . . ?
O9 Co5 N2 C32 -171.6(9) . . . . ?
O9 Co5 N2 C31 14.2(12) . . . . ?
O9 C25 C26 C31 5(3) . . . . ?
O9 C25 C26 C27 177.9(16) . . . . ?
O9 C25 C30 C29 179.1(17) . . . . ?
O4 C10 C11 C13 -52(2) . . . . ?
O4 C10 C11 C14 -169.1(16) . . . . ?
O4 C10 C11 C12 75(2) . . . . ?
O6 C15 C16 C19 -127.9(17) . . . . ?
O6 C15 C16 C17 -5(2) . . . . ?
O6 C15 C16 C18 117.3(18) . . . . ?
O3 Co2 O1 C1 76.5(11) . . . . ?
O3 Co2 N1 C7 -76.7(11) . . . . ?
O3 Co2 N1 C8 100.1(9) . . . . ?
O3 C10 C11 C13 135.3(17) . . . . ?
O3 C10 C11 C14 18(2) . . . . ?
O3 C10 C11 C12 -98.3(19) . . . . ?
O35 Co7 O28 Tb1 -95.8(5) . . . . ?
O35 Co7 O28 C71 111.3(10) . . . . ?
O35 Co7 O27 Tb3 42.5(4) . . . . ?
O35 Co7 O27 C63 -118.9(13) . . . . ?
O35 Co7 N4 C69 110.3(15) . . . . ?
O35 Co7 N4 C70 -81.8(12) . . . . ?
O5 C15 C16 C19 53(2) . . . . ?
O5 C15 C16 C17 175.0(16) . . . . ?
O5 C15 C16 C18 -62(2) . . . . ?
O15 C44 C45 C47 -128.2(18) . . . . ?
O15 C44 C45 C48 -19(3) . . . . ?
O15 C44 C45 C46A 133(2) . . . . ?
O15 C44 C45 C46B 78(3) . . . . ?
O14 C39 C40 C41 -12(2) . . . . ?
O14 C39 C40 C42 -129.7(19) . . . . ?
O14 C39 C40 C43 112(2) . . . . ?
O8 C20 C21 C24A 58(3) . . . . ?
O8 C20 C21 C24B 18(6) . . . . ?
O8 C20 C21 C23A 160(3) . . . . ?
O8 C20 C21 C23B -157(5) . . . . ?
O8 C20 C21 C22A -50(3) . . . . ?
O8 C20 C21 C22B -97(5) . . . . ?
O7 C20 C21 C24A -121(2) . . . . ?
O7 C20 C21 C24B -161(6) . . . . ?
O7 C20 C21 C23A -19(3) . . . . ?
O7 C20 C21 C23B 23(5) . . . . ?
O7 C20 C21 C22A 130(3) . . . . ?
O7 C20 C21 C22B 84(5) . . . . ?
O16 C44 C45 C47 50(2) . . . . ?
O16 C44 C45 C48 159.2(18) . . . . ?
O16 C44 C45 C46A -49(3) . . . . ?
O16 C44 C45 C46B -104(3) . . . . ?
O28 Co7 O30 C72 -45.5(14) . . . . ?
O28 Co7 N4 C69 -159.0(15) . . . . ?
O28 Co7 N4 C70 9.0(12) . . . . ?
O34 Co6 O24 Tb2 -12.6(5) . . . . ?
O34 Co6 O24 C57 -166.6(11) . . . . ?
O34 Co6 O33 Tb3 46.3(4) . . . . ?
O34 Co6 O23 Tb3 -44.7(4) . . . . ?
O34 Co6 O23 C49 156.3(12) . . . . ?
O34 Co6 O26 C58 44.8(17) . . . . ?
O13 C39 C40 C41 173.1(16) . . . . ?
O13 C39 C40 C42 55(2) . . . . ?
O13 C39 C40 C43 -64(2) . . . . ?
O29 C72 C73 C74A -176(4) . . . . ?
O29 C72 C73 C74B -130(3) . . . . ?
O29 C72 C73 C75A 72(4) . . . . ?
O29 C72 C73 C75B 119(3) . . . . ?
O29 C72 C73 C76A 4(3) . . . . ?
O29 C72 C73 C76B -58(2) . . . . ?
O33 Co6 O24 Tb2 -95.5(5) . . . . ?
O33 Co6 O24 C57 110.6(11) . . . . ?
O33 Co6 O34 Tb2 101.6(5) . . . . ?
O33 Co6 O34 Tb3 -41.9(4) . . . . ?
O33 Co6 O23 Tb3 38.3(4) . . . . ?
O33 Co6 O23 C49 -120.8(13) . . . . ?
O33 Co6 N3 C55 107.4(16) . . . . ?
O33 Co6 N3 C56 -75.9(14) . . . . ?
O30 Co7 O28 Tb1 79.4(5) . . . . ?
O30 Co7 O28 C71 -73.4(10) . . . . ?
O30 Co7 O27 Tb3 -132.9(4) . . . . ?
O30 Co7 O27 C63 65.7(13) . . . . ?
O30 Co7 N4 C69 -65.4(15) . . . . ?
O30 Co7 N4 C70 102.6(12) . . . . ?
O30 C72 C73 C74A 0(4) . . . . ?
O30 C72 C73 C74B 47(3) . . . . ?
O30 C72 C73 C75A -112(4) . . . . ?
O30 C72 C73 C75B -64(3) . . . . ?
O30 C72 C73 C76A 180(2) . . . . ?
O30 C72 C73 C76B 119(2) . . . . ?
O25 C58 C59 C60A 3(4) . . . . ?
O25 C58 C59 C61A -173(3) . . . . ?
O25 C58 C59 C62A 118(3) . . . . ?
O25 C58 C59 C60B -47(3) . . . . ?
O25 C58 C59 C61B -114(3) . . . . ?
O25 C58 C59 C62B 58(4) . . . . ?
O27 Co7 O30 C72 133.0(14) . . . . ?
O27 Co7 N4 C69 23.4(15) . . . . ?
O27 Co7 N4 C70 -168.6(12) . . . . ?
O27 C63 C68 C67 175.5(15) . . . . ?
N2 Co5 O20 Co3 -176.8(4) . . . . ?
N2 Co5 O20 Co4 87.6(5) . . . . ?
N2 Co5 O9 C25 -16.2(12) . . . . ?
N2 C31 C26 C25 -8(3) . . . . ?
N2 C31 C26 C27 179.1(15) . . . . ?
N1 Co2 O17 Co3 -176.5(4) . . . . ?
N1 Co2 O17 Co1 87.0(5) . . . . ?
N1 Co2 O1 C1 -11.1(11) . . . . ?
N1 C7 C6 C1 -2(3) . . . . ?
N1 C7 C6 C5 179.5(15) . . . . ?
O31 C77 C78 C80A -79(5) . . . . ?
O31 C77 C78 C80B -35(4) . . . . ?
O31 C77 C78 C81A -139(3) . . . . ?
O31 C77 C78 C81B 172(3) . . . . ?
O31 C77 C78 C79A 60(4) . . . . ?
O31 C77 C78 C79B 104(5) . . . . ?
O23 Co6 O34 Tb2 -171.4(5) . . . . ?
O23 Co6 O34 Tb3 45.0(4) . . . . ?
O23 Co6 O33 Tb3 -42.4(5) . . . . ?
O23 Co6 O26 C58 133.1(17) . . . . ?
O23 Co6 N3 C55 20.0(16) . . . . ?
O23 Co6 N3 C56 -163.2(14) . . . . ?
O23 C49 C50 C55 6(4) . . . . ?
O23 C49 C50 C51 -178.3(18) . . . . ?
O23 C49 C54 C53 179.5(17) . . . . ?
N4 Co7 O28 Tb1 169.4(6) . . . . ?
N4 Co7 O28 C71 16.6(10) . . . . ?
N4 Co7 O30 C72 -132.1(14) . . . . ?
N4 Co7 O27 Tb3 137.0(5) . . . . ?
N4 Co7 O27 C63 -24.4(14) . . . . ?
N4 C69 C64 C63 -9(3) . . . . ?
N4 C69 C64 C65 175.6(16) . . . . ?
N4 C70 C71 O28 44.7(18) . . . . ?
O26 Co6 O24 Tb2 81.6(5) . . . . ?
O26 Co6 O24 C57 -72.4(12) . . . . ?
O26 Co6 O34 Tb2 -82.7(5) . . . . ?
O26 Co6 O34 Tb3 133.8(5) . . . . ?
O26 Co6 O23 Tb3 -138.8(5) . . . . ?
O26 Co6 O23 C49 62.2(13) . . . . ?
O26 Co6 N3 C55 -68.6(16) . . . . ?
O26 Co6 N3 C56 108.1(14) . . . . ?
O26 C58 C59 C60A -175(3) . . . . ?
O26 C58 C59 C61A 8(3) . . . . ?
O26 C58 C59 C62A -60(3) . . . . ?
O26 C58 C59 C60B 135(3) . . . . ?
O26 C58 C59 C61B 68(3) . . . . ?
O26 C58 C59 C62B -120(4) . . . . ?
C1 C6 C5 C4 -1(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C32 N2 C31 C26 -178.7(13) . . . . ?
C7 N1 C8 C9 149.2(12) . . . . ?
C7 C6 C5 C4 177.4(18) . . . . ?
C31 N2 C32 C33 147.6(13) . . . . ?
C31 C26 C27 C28 173.9(17) . . . . ?
C6 C1 C2 C3 2(3) . . . . ?
C6 C5 C4 C3 1(3) . . . . ?
O32 C77 C78 C80A 111(5) . . . . ?
O32 C77 C78 C80B 155(3) . . . . ?
O32 C77 C78 C81A 51(3) . . . . ?
O32 C77 C78 C81B 2(4) . . . . ?
O32 C77 C78 C79A -109(4) . . . . ?
O32 C77 C78 C79B -66(5) . . . . ?
N3 Co6 O24 Tb2 168.7(6) . . . . ?
N3 Co6 O24 C57 14.8(12) . . . . ?
N3 Co6 O33 Tb3 -137.7(6) . . . . ?
N3 Co6 O23 Tb3 133.8(5) . . . . ?
N3 Co6 O23 C49 -25.2(13) . . . . ?
N3 Co6 O26 C58 -131.2(17) . . . . ?
N3 C55 C50 C49 -14(4) . . . . ?
N3 C55 C50 C51 169.4(19) . . . . ?
C2 C1 C6 C7 -178.7(15) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C69 N4 C70 C71 136.8(17) . . . . ?
C69 C64 C63 O27 8(3) . . . . ?
C69 C64 C63 C68 -175.3(15) . . . . ?
C69 C64 C65 C66 176.6(15) . . . . ?
C8 N1 C7 C6 175.0(13) . . . . ?
C70 N4 C69 C64 -178.4(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C25 C30 C29 C28 5(3) . . . . ?
C64 C63 C68 C67 -1(2) . . . . ?
C66 C67 C68 C63 2(3) . . . . ?
C26 C25 C30 C29 -4(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C38 C35 C34 O11 9(2) . . . . ?
C38 C35 C34 O12 -171.3(16) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C30 C25 C26 C31 -171.7(16) . . . . ?
C30 C25 C26 C27 1(3) . . . . ?
C67 C66 C65 C64 -1(3) . . . . ?
C65 C64 C63 O27 -176.7(15) . . . . ?
C65 C64 C63 C68 0(2) . . . . ?
C65 C66 C67 C68 -1(3) . . . . ?
C55 N3 C56 C57 139.3(19) . . . . ?
C55 C50 C51 C52 180(2) . . . . ?
C37 C35 C34 O11 -114.6(16) . . . . ?
C37 C35 C34 O12 65(2) . . . . ?
C49 C50 C51 C52 3(3) . . . . ?
C50 C49 C54 C53 1(4) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C36 C35 C34 O11 127.6(15) . . . . ?
C36 C35 C34 O12 -52(2) . . . . ?
C56 N3 C55 C50 -180(2) . . . . ?
C52 C53 C54 C49 -5(3) . . . . ?
C51 C52 C53 C54 10(4) . . . . ?
C53 C52 C51 C50 -9(4) . . . . ?
C54 C49 C50 C55 -176(2) . . . . ?
C54 C49 C50 C51 0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.305 1164.8 10.1 ?
2 0.500 0.000 -0.481 1164.8 10.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 2061611'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_Complex5            
;
PROBLEM: Large Hirshfeld Difference C11      --C14      .       0.26 Ang.
         Large Hirshfeld Difference C38      --C37B     .       0.30 Ang.
RESPONSE: This is due to disorder of t-butyl group. C38 does not bond to 
          C37B hence probably false alert.
;
_vrf_PLAT241_Complex5            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O11 Check 
         High   'MainMol' Ueq as Compared to Neighbors of        C38 Check 
RESPONSE: This is due to disorder of the t-butyl groups.
;
_vrf_PLAT342_Complex5            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03625 Ang.
RESPONSE: The best possible crystal was measured. Even after repeated 
          attempts no possible improvement could be obtained. Crystals 
          showed somewhat weak diffraction.
;
_vrf_PLAT412_Complex5            
;
PROBLEM: Short Intra XH3 .. XHn     H43B     ..H44B     .       1.78 Ang.  
                                                      x,y,z  =      1_555 Check
RESPONSE: This is due to disorder of the t-butyl group.
;
_vrf_PLAT910_Complex5            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very
          strong and were treated as overflows.
;
_vrf_PLAT973_Complex5            
;
PROBLEM: Check Calcd Positive Resid. Density on       Co3       1.52 eA-3
RESPONSE: This is likely due to imperfection in absorption correction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H136 Co7 Dy3 N4 O38'
_chemical_formula_sum            'C86 H136 Co7 Dy3 N4 O38'
_chemical_formula_weight         2734.01
_chemical_melting_point          ?

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'
Dy Dy -0.1892 4.4098 '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 1 2/c 1'
_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                   18.1864(11)
_cell_length_b                   38.561(2)
_cell_length_c                   18.5641(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.441(3)
_cell_angle_gamma                90
_cell_volume                     12350.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47139
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.209
_cell_measurement_theta_min      2.893
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47139
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         25.209
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5523
_reflns_number_total             10999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²+266.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.3104
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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
Dy1 Dy 0.37121(5) 0.64292(2) 0.32289(4) 0.0820(3) Uani 1 1 d D . . . .
Dy2 Dy 0.5000 0.73469(4) 0.2500 0.1213(6) Uani 1 2 d DS T P . .
Co3 Co 0.5000 0.60108(7) 0.2500 0.0645(7) Uani 1 2 d S T P . .
Co2 Co 0.40016(12) 0.55679(5) 0.30960(10) 0.0680(5) Uani 1 1 d D . . . .
Co1 Co 0.53944(12) 0.60044(5) 0.42083(11) 0.0721(6) Uani 1 1 d D . . . .
Co4 Co 0.33440(17) 0.70694(7) 0.20278(14) 0.1016(8) Uani 1 1 d D . . . .
O1 O 0.3973(6) 0.5269(3) 0.2289(5) 0.071(2) Uani 1 1 d . . . . .
O15 O 0.5081(5) 0.5646(2) 0.3306(5) 0.067(2) Uani 1 1 d D . . . .
O16 O 0.3905(6) 0.5965(2) 0.2434(5) 0.069(2) Uani 1 1 d D . . . .
O2 O 0.4146(6) 0.5889(3) 0.3914(5) 0.071(2) Uani 1 1 d . . . . .
O5 O 0.5339(7) 0.6292(3) 0.5104(6) 0.089(3) Uani 1 1 d . . . . .
O14 O 0.6576(6) 0.5984(3) 0.4306(6) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.5031(6) 0.6344(3) 0.3328(6) 0.077(3) Uani 1 1 d D . . . .
O13 O 0.6159(6) 0.5607(3) 0.4955(6) 0.086(3) Uani 1 1 d . . . . .
O4 O 0.3077(7) 0.6596(3) 0.2011(6) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.2896(6) 0.5521(3) 0.2857(6) 0.080(3) Uani 1 1 d . . . . .
O8 O 0.2617(7) 0.6074(3) 0.3017(7) 0.095(3) Uani 1 1 d . . . . .
O18 O 0.4129(7) 0.7001(3) 0.2985(6) 0.092(3) Uani 1 1 d D . . . .
N1 N 0.4117(7) 0.5218(3) 0.3821(6) 0.069(3) Uani 1 1 d . . . . .
O19 O 0.4165(7) 0.6968(3) 0.1641(7) 0.101(4) Uani 1 1 d D . . . .
O6 O 0.4284(7) 0.6584(3) 0.4483(7) 0.099(3) Uani 1 1 d . . . . .
O9 O 0.2787(8) 0.6823(3) 0.3390(7) 0.104(4) Uani 1 1 d . . . . .
O10 O 0.2585(8) 0.7206(3) 0.2459(7) 0.109(4) Uani 1 1 d . . . . .
O3 O 0.3660(9) 0.7535(4) 0.2056(8) 0.124(4) Uani 1 1 d . . . . .
C20 C 0.6710(10) 0.5736(5) 0.4759(9) 0.080(4) Uani 1 1 d . . . . .
C7 C 0.4014(9) 0.4894(4) 0.3682(9) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.4032 0.4749 0.4087 0.092 Uiso 1 1 calc R . . . .
C2 C 0.3896(10) 0.4933(4) 0.2305(9) 0.080(4) Uani 1 1 d . . . . .
C10 C 0.2449(10) 0.5774(5) 0.2890(9) 0.081(4) Uani 1 1 d . . . . .
C9 C 0.3926(9) 0.5718(4) 0.4499(8) 0.079(4) Uani 1 1 d . . . . .
H9A H 0.3366 0.5706 0.4363 0.095 Uiso 1 1 calc R . . . .
H9B H 0.4125 0.5843 0.4974 0.095 Uiso 1 1 calc R . . . .
C15 C 0.4812(11) 0.6504(4) 0.5076(9) 0.082(4) Uani 1 1 d . . . . .
C8 C 0.4265(10) 0.5357(4) 0.4578(8) 0.081(4) Uani 1 1 d . . . . .
H8A H 0.4819 0.5366 0.4841 0.097 Uiso 1 1 calc R . . . .
H8B H 0.4026 0.5212 0.4868 0.097 Uiso 1 1 calc R . . . .
N2 N 0.2607(10) 0.7098(5) 0.1074(9) 0.113(5) Uani 1 1 d . . . . .
C1 C 0.3874(11) 0.4738(5) 0.2952(11) 0.095(5) Uani 1 1 d . . . . .
C16 C 0.4729(12) 0.6656(5) 0.5794(11) 0.099(5) Uani 1 1 d . . . . .
C34 C 0.2411(12) 0.7067(6) 0.3007(11) 0.104(6) Uani 1 1 d . . . . .
C3 C 0.3822(12) 0.4760(5) 0.1631(11) 0.105(6) Uani 1 1 d . . . . .
H3 H 0.3831 0.4882 0.1201 0.126 Uiso 1 1 calc R . . . .
C31 C 0.2275(13) 0.7400(6) 0.0776(11) 0.108(6) Uani 1 1 d . . . . .
H31 H 0.1856 0.7397 0.0331 0.130 Uiso 1 1 calc R . . . .
C6 C 0.3788(13) 0.4382(6) 0.2909(13) 0.119(7) Uani 1 1 d . . . . .
H6 H 0.3791 0.4256 0.3337 0.142 Uiso 1 1 calc R . . . .
C26 C 0.2552(13) 0.7726(6) 0.1129(12) 0.110(6) Uani 1 1 d . . . . .
C21 C 0.7508(13) 0.5584(6) 0.5043(13) 0.110(6) Uani 1 1 d D . . . .
C25 C 0.3201(14) 0.7785(6) 0.1684(13) 0.111(6) Uani 1 1 d . . . . .
C32 C 0.2365(12) 0.6754(5) 0.0786(11) 0.108(6) Uani 1 1 d . . . . .
H32A H 0.2713 0.6662 0.0531 0.129 Uiso 1 1 calc R . . . .
H32B H 0.1845 0.6760 0.0427 0.129 Uiso 1 1 calc R . . . .
C11 C 0.1600(12) 0.5654(6) 0.2756(13) 0.114(6) Uani 1 1 d D . . . .
C35 C 0.1763(14) 0.7221(6) 0.3247(13) 0.119(7) Uani 1 1 d D . . . .
C33 C 0.2385(13) 0.6531(6) 0.1455(11) 0.110(6) Uani 1 1 d . . . . .
H33A H 0.1955 0.6589 0.1637 0.132 Uiso 1 1 calc R . . . .
H33B H 0.2347 0.6288 0.1314 0.132 Uiso 1 1 calc R . . . .
C17 C 0.4838(16) 0.7049(6) 0.5756(14) 0.147(9) Uani 1 1 d . . . . .
H17A H 0.5302 0.7096 0.5633 0.221 Uiso 1 1 calc GR . . . .
H17B H 0.4877 0.7150 0.6239 0.221 Uiso 1 1 calc GR . . . .
H17C H 0.4401 0.7146 0.5372 0.221 Uiso 1 1 calc GR . . . .
C27 C 0.2009(15) 0.8003(7) 0.0730(14) 0.134(8) Uani 1 1 d . . . . .
H27 H 0.1571 0.7963 0.0314 0.161 Uiso 1 1 calc R . . . .
C4 C 0.3734(15) 0.4395(7) 0.1610(15) 0.141(8) Uani 1 1 d . . . . .
H4 H 0.3699 0.4275 0.1165 0.169 Uiso 1 1 calc R . . . .
C18 C 0.5327(17) 0.6531(7) 0.6464(14) 0.166(10) Uani 1 1 d . . . . .
H18A H 0.5212 0.6297 0.6567 0.249 Uiso 1 1 calc GR . . . .
H18B H 0.5343 0.6676 0.6890 0.249 Uiso 1 1 calc GR . . . .
H18C H 0.5820 0.6538 0.6378 0.249 Uiso 1 1 calc GR . . . .
O11 O 0.4934(14) 0.7742(7) 0.3367(15) 0.218 Uani 1 1 d D . . . .
C5 C 0.3699(16) 0.4214(7) 0.2236(16) 0.151(9) Uani 1 1 d . . . . .
H5 H 0.3614 0.3976 0.2203 0.181 Uiso 1 1 calc R . . . .
C28 C 0.2227(17) 0.8326(8) 0.1045(16) 0.149(9) Uani 1 1 d . . . . .
H28 H 0.1882 0.8506 0.0851 0.178 Uiso 1 1 calc R . . . .
C19 C 0.3891(16) 0.6605(7) 0.5811(15) 0.158(9) Uani 1 1 d . . . . .
H19A H 0.3538 0.6727 0.5393 0.237 Uiso 1 1 calc GR . . . .
H19B H 0.3850 0.6694 0.6280 0.237 Uiso 1 1 calc GR . . . .
H19C H 0.3766 0.6363 0.5770 0.237 Uiso 1 1 calc GR . . . .
C30 C 0.3349(17) 0.8123(7) 0.1940(16) 0.155(9) Uani 1 1 d . . . . .
H30 H 0.3780 0.8167 0.2360 0.186 Uiso 1 1 calc R . . . .
C14 C 0.1425(15) 0.5313(8) 0.2443(18) 0.171(10) Uani 1 1 d . . . . .
H14A H 0.1563 0.5145 0.2846 0.257 Uiso 1 1 calc GR . . . .
H14B H 0.1715 0.5269 0.2101 0.257 Uiso 1 1 calc GR . . . .
H14C H 0.0881 0.5296 0.2173 0.257 Uiso 1 1 calc GR . . . .
C29 C 0.286(2) 0.8407(9) 0.1582(19) 0.172(11) Uani 1 1 d . . . . .
H29 H 0.2992 0.8635 0.1725 0.206 Uiso 1 1 calc R . . . .
C22 C 0.8095(16) 0.5855(8) 0.5338(18) 0.181(11) Uani 1 1 d . . . . .
H22A H 0.8130 0.5907 0.5853 0.272 Uiso 1 1 calc GR . . . .
H22B H 0.7949 0.6060 0.5033 0.272 Uiso 1 1 calc GR . . . .
H22C H 0.8588 0.5774 0.5320 0.272 Uiso 1 1 calc GR . . . .
C40 C 0.506(2) 0.7693(9) 0.4017(17) 0.192 Uani 1 1 d D . . . .
C23 C 0.7751(18) 0.5466(8) 0.4347(18) 0.187(12) Uani 1 1 d . . . . .
H23A H 0.8291 0.5515 0.4441 0.280 Uiso 1 1 calc GR . . . .
H23B H 0.7450 0.5590 0.3903 0.280 Uiso 1 1 calc GR . . . .
H23C H 0.7662 0.5222 0.4268 0.280 Uiso 1 1 calc GR . . . .
C37A C 0.119(2) 0.6938(10) 0.320(3) 0.145(15) Uani 0.62(4) 1 d D U . A 1
H37A H 0.0764 0.7028 0.3354 0.217 Uiso 0.62(4) 1 calc R . . A 1
H37B H 0.0992 0.6853 0.2693 0.217 Uiso 0.62(4) 1 calc R . . A 1
H37C H 0.1432 0.6753 0.3538 0.217 Uiso 0.62(4) 1 calc R . . A 1
C13A C 0.106(2) 0.5937(14) 0.224(3) 0.141(16) Uani 0.68(9) 1 d D U . B 1
H13A H 0.1196 0.6161 0.2465 0.212 Uiso 0.68(9) 1 calc R . . B 1
H13B H 0.1132 0.5935 0.1746 0.212 Uiso 0.68(9) 1 calc R . . B 1
H13C H 0.0531 0.5887 0.2185 0.212 Uiso 0.68(9) 1 calc R . . B 1
C37B C 0.168(4) 0.7086(18) 0.397(3) 0.13(2) Uani 0.38(4) 1 d D U . A 2
H37E H 0.1250 0.7201 0.4073 0.195 Uiso 0.38(4) 1 calc R . . A 2
H37F H 0.1581 0.6841 0.3929 0.195 Uiso 0.38(4) 1 calc R . . A 2
H37G H 0.2144 0.7130 0.4383 0.195 Uiso 0.38(4) 1 calc R . . A 2
C13B C 0.105(5) 0.576(4) 0.194(4) 0.14(3) Uani 0.32(9) 1 d D U . B 2
H13D H 0.1008 0.6004 0.1904 0.213 Uiso 0.32(9) 1 calc R . . B 2
H13E H 0.1272 0.5672 0.1566 0.213 Uiso 0.32(9) 1 calc R . . B 2
H13F H 0.0552 0.5655 0.1856 0.213 Uiso 0.32(9) 1 calc R . . B 2
C24A C 0.753(2) 0.5225(9) 0.535(2) 0.148(14) Uani 0.73(4) 1 d D U . C 1
H24A H 0.7079 0.5100 0.5053 0.222 Uiso 0.73(4) 1 calc R . . C 1
H24B H 0.7988 0.5108 0.5316 0.222 Uiso 0.73(4) 1 calc R . . C 1
H24C H 0.7543 0.5234 0.5867 0.222 Uiso 0.73(4) 1 calc R . . C 1
C36A C 0.124(2) 0.7452(12) 0.263(2) 0.152(16) Uani 0.69(5) 1 d D U . A 1
H36A H 0.1514 0.7656 0.2575 0.229 Uiso 0.69(5) 1 calc R . . A 1
H36B H 0.1067 0.7327 0.2162 0.229 Uiso 0.69(5) 1 calc R . . A 1
H36C H 0.0792 0.7518 0.2777 0.229 Uiso 0.69(5) 1 calc R . . A 1
C24B C 0.769(5) 0.552(3) 0.587(2) 0.13(3) Uani 0.27(4) 1 d D U . C 2
H24D H 0.7381 0.5329 0.5950 0.198 Uiso 0.27(4) 1 calc R . . C 2
H24E H 0.8229 0.5462 0.6090 0.198 Uiso 0.27(4) 1 calc R . . C 2
H24F H 0.7577 0.5723 0.6115 0.198 Uiso 0.27(4) 1 calc R . . C 2
C36B C 0.182(6) 0.7609(11) 0.310(6) 0.15(3) Uani 0.31(5) 1 d D U . A 2
H36D H 0.1873 0.7643 0.2608 0.232 Uiso 0.31(5) 1 calc R . . A 2
H36E H 0.1361 0.7724 0.3127 0.232 Uiso 0.31(5) 1 calc R . . A 2
H36F H 0.2265 0.7704 0.3481 0.232 Uiso 0.31(5) 1 calc R . . A 2
C38 C 0.216(2) 0.7356(10) 0.405(2) 0.220(15) Uani 1 1 d . . . . .
H37D H 0.1778 0.7379 0.4306 0.331 Uiso 1 1 calc GR . . . .
H38A H 0.2383 0.7578 0.4019 0.331 Uiso 1 1 calc GR . . . .
H38B H 0.2552 0.7197 0.4316 0.331 Uiso 1 1 calc GR . . . .
C42 C 0.5221(19) 0.7977(8) 0.5290(16) 0.191 Uani 1 1 d D . . . .
H42A H 0.4988 0.8152 0.5514 0.287 Uiso 1 1 calc GR . . . .
H42B H 0.5772 0.8012 0.5446 0.287 Uiso 1 1 calc GR . . . .
H42C H 0.5111 0.7752 0.5454 0.287 Uiso 1 1 calc GR . . . .
C12 C 0.1464(17) 0.5688(8) 0.3500(17) 0.181(11) Uani 1 1 d . . . . .
H12A H 0.0974 0.5585 0.3469 0.271 Uiso 1 1 calc GR . . . .
H12B H 0.1459 0.5928 0.3628 0.271 Uiso 1 1 calc GR . . . .
H12C H 0.1870 0.5571 0.3883 0.271 Uiso 1 1 calc GR . . . .
O12 O 0.5633(19) 0.7540(8) 0.4366(18) 0.259 Uani 1 1 d D . . . .
C41 C 0.4898(19) 0.7999(8) 0.4444(16) 0.175 Uani 1 1 d D . . . .
C44 C 0.403(2) 0.8020(11) 0.428(2) 0.251 Uani 1 1 d D . . . .
H44A H 0.3803 0.7797 0.4119 0.377 Uiso 1 1 calc GR . . . .
H44B H 0.3817 0.8188 0.3890 0.377 Uiso 1 1 calc GR . . . .
H44C H 0.3921 0.8089 0.4735 0.377 Uiso 1 1 calc GR . . . .
C43 C 0.504(3) 0.8353(9) 0.416(2) 0.256 Uani 1 1 d D . . . .
H43A H 0.5098 0.8521 0.4559 0.385 Uiso 1 1 calc GR . . . .
H43B H 0.4603 0.8416 0.3732 0.385 Uiso 1 1 calc GR . . . .
H43C H 0.5499 0.8347 0.4017 0.385 Uiso 1 1 calc GR . . . .
H15 H 0.532(5) 0.548(2) 0.328(5) 0.070 Uiso 1 1 d D . . . .
H16 H 0.355(5) 0.5907(19) 0.206(3) 0.070 Uiso 1 1 d D . . . .
H17 H 0.507(3) 0.6539(12) 0.321(8) 0.070 Uiso 1 1 d D . . . .
H18 H 0.414(6) 0.7185(15) 0.320(4) 0.070 Uiso 1 1 d D . . . .
H19 H 0.402(3) 0.7067(13) 0.1241(15) 0.070 Uiso 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
Dy1 Co3 3.4532(15) . ?
Dy1 Co2 3.384(2) . ?
Dy1 Co1 3.439(2) . ?
Dy1 Co4 3.251(3) . ?
Dy1 O16 2.415(9) . ?
Dy1 O2 2.440(9) . ?
Dy1 O17 2.370(11) . ?
Dy1 O4 2.282(11) . ?
Dy1 O8 2.344(13) . ?
Dy1 O18 2.422(12) . ?
Dy1 O6 2.307(12) . ?
Dy1 O9 2.355(12) . ?
Dy1 H17 2.52(4) . ?
Dy2 Co4 3.052(3) . ?
Dy2 Co4 3.052(3) 2_655 ?
Dy2 O18 2.449(13) 2_655 ?
Dy2 O18 2.449(13) . ?
Dy2 O19 2.333(14) . ?
Dy2 O19 2.333(14) 2_655 ?
Dy2 O3 2.423(15) 2_655 ?
Dy2 O3 2.423(15) . ?
Dy2 O11 2.25(3) 2_655 ?
Dy2 O11 2.25(3) . ?
Dy2 H18 2.41(14) . ?
Co3 Dy1 3.4532(15) 2_655 ?
Co3 Co2 2.951(2) 2_655 ?
Co3 Co2 2.951(2) . ?
Co3 O15 2.025(10) 2_655 ?
Co3 O15 2.025(10) . ?
Co3 O16 1.963(10) 2_655 ?
Co3 O16 1.963(10) . ?
Co3 O17 1.991(10) . ?
Co3 O17 1.991(10) 2_655 ?
Co2 O1 1.878(9) . ?
Co2 O15 1.901(10) . ?
Co2 O16 1.937(9) . ?
Co2 O2 1.911(9) . ?
Co2 O7 1.926(10) . ?
Co2 N1 1.870(12) . ?
Co1 O15 2.107(9) . ?
Co1 O2 2.207(10) . ?
Co1 O5 2.029(10) . ?
Co1 O14 2.100(11) . ?
Co1 O17 2.035(10) . ?
Co1 O13 2.232(11) . ?
Co1 C20 2.509(17) . ?
Co4 O4 1.888(12) . ?
Co4 O18 1.912(12) . ?
Co4 O19 1.891(11) . ?
Co4 O10 1.876(12) . ?
Co4 O3 1.881(15) . ?
Co4 N2 1.855(17) . ?
O1 C2 1.302(18) . ?
O15 H15 0.80(2) . ?
O16 H16 0.81(2) . ?
O2 C9 1.430(16) . ?
O5 C15 1.247(19) . ?
O14 C20 1.246(18) . ?
O17 H17 0.80(2) . ?
O13 C20 1.270(18) . ?
O4 C33 1.37(2) . ?
O7 C10 1.283(19) . ?
O8 C10 1.202(19) . ?
O18 H18 0.81(2) . ?
N1 C7 1.276(18) . ?
N1 C8 1.449(18) . ?
O19 H19 0.80(2) . ?
O6 C15 1.249(19) . ?
O9 C34 1.25(2) . ?
O10 C34 1.27(2) . ?
O3 C25 1.32(2) . ?
C20 C21 1.50(3) . ?
C7 H7 0.9300 . ?
C7 C1 1.43(2) . ?
C2 C1 1.43(2) . ?
C2 C3 1.39(2) . ?
C10 C11 1.56(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.51(2) . ?
C15 C16 1.51(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2 C31 1.35(2) . ?
N2 C32 1.45(2) . ?
C1 C6 1.38(3) . ?
C16 C17 1.53(3) . ?
C16 C18 1.45(3) . ?
C16 C19 1.55(3) . ?
C34 C35 1.51(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C31 H31 0.9300 . ?
C31 C26 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.37(3) . ?
C26 C25 1.32(3) . ?
C26 C27 1.48(3) . ?
C21 C22 1.47(3) . ?
C21 C23 1.56(3) . ?
C21 C24A 1.49(3) . ?
C21 C24B 1.49(4) . ?
C25 C30 1.38(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.50(3) . ?
C11 C14 1.43(3) . ?
C11 C13A 1.57(3) . ?
C11 C13B 1.57(4) . ?
C11 C12 1.48(3) . ?
C35 C37A 1.50(3) . ?
C35 C37B 1.50(4) . ?
C35 C36A 1.52(3) . ?
C35 C36B 1.53(4) . ?
C35 C38 1.52(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.38(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O11 C40 1.17(2) . ?
C5 H5 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.30(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.43(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 O12 1.20(2) . ?
C40 C41 1.498(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C37B H37G 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C38 H37D 0.9628 . ?
C38 H38A 0.9628 . ?
C38 H38B 0.9627 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.496(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C41 C44 1.513(19) . ?
C41 C43 1.510(19) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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
Co3 Dy1 H17 44(2) . . ?
Co2 Dy1 Co3 51.13(5) . . ?
Co2 Dy1 Co1 55.82(5) . . ?
Co2 Dy1 H17 89.3(13) . . ?
Co1 Dy1 Co3 52.01(3) . . ?
Co1 Dy1 H17 51.4(14) . . ?
Co4 Dy1 Co3 95.97(6) . . ?
Co4 Dy1 Co2 134.29(6) . . ?
Co4 Dy1 Co1 132.83(7) . . ?
Co4 Dy1 H17 81.4(14) . . ?
O16 Dy1 Co3 33.5(2) . . ?
O16 Dy1 Co2 34.1(2) . . ?
O16 Dy1 Co1 72.1(2) . . ?
O16 Dy1 Co4 100.5(2) . . ?
O16 Dy1 O2 66.4(3) . . ?
O16 Dy1 O18 116.5(3) . . ?
O16 Dy1 H17 77(3) . . ?
O2 Dy1 Co3 70.0(2) . . ?
O2 Dy1 Co2 33.6(2) . . ?
O2 Dy1 Co1 39.7(2) . . ?
O2 Dy1 Co4 165.7(2) . . ?
O2 Dy1 H17 89.8(10) . . ?
O17 Dy1 Co3 34.0(2) . . ?
O17 Dy1 Co2 72.1(2) . . ?
O17 Dy1 Co1 35.3(2) . . ?
O17 Dy1 Co4 98.2(2) . . ?
O17 Dy1 O16 66.8(3) . . ?
O17 Dy1 O2 71.9(3) . . ?
O17 Dy1 O18 76.8(4) . . ?
O17 Dy1 H17 18.4(6) . . ?
O4 Dy1 Co3 86.3(3) . . ?
O4 Dy1 Co2 104.2(3) . . ?
O4 Dy1 Co1 138.1(3) . . ?
O4 Dy1 Co4 34.6(3) . . ?
O4 Dy1 O16 74.2(4) . . ?
O4 Dy1 O2 137.4(4) . . ?
O4 Dy1 O17 107.3(4) . . ?
O4 Dy1 O8 82.0(4) . . ?
O4 Dy1 O18 69.4(4) . . ?
O4 Dy1 O6 148.5(4) . . ?
O4 Dy1 O9 77.7(4) . . ?
O4 Dy1 H17 97(3) . . ?
O8 Dy1 Co3 107.9(3) . . ?
O8 Dy1 Co2 63.8(3) . . ?
O8 Dy1 Co1 112.2(3) . . ?
O8 Dy1 Co4 110.4(3) . . ?
O8 Dy1 O16 75.2(4) . . ?
O8 Dy1 O2 72.9(4) . . ?
O8 Dy1 O17 135.8(4) . . ?
O8 Dy1 O18 143.1(4) . . ?
O8 Dy1 O9 78.2(4) . . ?
O8 Dy1 H17 152(2) . . ?
O18 Dy1 Co3 93.5(3) . . ?
O18 Dy1 Co2 144.6(3) . . ?
O18 Dy1 Co1 104.7(3) . . ?
O18 Dy1 Co4 35.8(3) . . ?
O18 Dy1 O2 143.8(4) . . ?
O18 Dy1 H17 58.5(8) . . ?
O6 Dy1 Co3 111.8(3) . . ?
O6 Dy1 Co2 107.2(3) . . ?
O6 Dy1 Co1 63.1(3) . . ?
O6 Dy1 Co4 115.2(3) . . ?
O6 Dy1 O16 134.6(4) . . ?
O6 Dy1 O2 74.1(4) . . ?
O6 Dy1 O17 80.5(4) . . ?
O6 Dy1 O8 114.1(4) . . ?
O6 Dy1 O18 83.4(4) . . ?
O6 Dy1 O9 79.5(4) . . ?
O6 Dy1 H17 81(3) . . ?
O9 Dy1 Co3 162.1(3) . . ?
O9 Dy1 Co2 140.9(3) . . ?
O9 Dy1 Co1 142.4(3) . . ?
O9 Dy1 Co4 66.2(3) . . ?
O9 Dy1 O16 143.5(4) . . ?
O9 Dy1 O2 127.7(4) . . ?
O9 Dy1 O17 145.6(4) . . ?
O9 Dy1 O18 73.4(4) . . ?
O9 Dy1 H17 129.5(15) . . ?
Co4 Dy2 Co4 138.94(11) . 2_655 ?
Co4 Dy2 H18 46.8(11) . . ?
Co4 Dy2 H18 120.2(12) 2_655 . ?
O18 Dy2 Co4 38.8(3) . . ?
O18 Dy2 Co4 38.8(3) 2_655 2_655 ?
O18 Dy2 Co4 113.5(3) 2_655 . ?
O18 Dy2 Co4 113.5(3) . 2_655 ?
O18 Dy2 O18 114.1(5) . 2_655 ?
O18 Dy2 H18 131.5(10) 2_655 . ?
O18 Dy2 H18 19.2(6) . . ?
O19 Dy2 Co4 110.3(3) . 2_655 ?
O19 Dy2 Co4 110.3(3) 2_655 . ?
O19 Dy2 Co4 38.3(3) 2_655 2_655 ?
O19 Dy2 Co4 38.3(3) . . ?
O19 Dy2 O18 63.5(4) 2_655 2_655 ?
O19 Dy2 O18 63.5(4) . . ?
O19 Dy2 O18 76.4(4) . 2_655 ?
O19 Dy2 O18 76.4(4) 2_655 . ?
O19 Dy2 O19 102.6(6) 2_655 . ?
O19 Dy2 O3 141.8(4) 2_655 . ?
O19 Dy2 O3 65.7(5) 2_655 2_655 ?
O19 Dy2 O3 65.7(5) . . ?
O19 Dy2 O3 141.8(4) . 2_655 ?
O19 Dy2 H18 79.3(9) . . ?
O19 Dy2 H18 82.0(12) 2_655 . ?
O3 Dy2 Co4 175.9(4) . 2_655 ?
O3 Dy2 Co4 38.0(3) 2_655 2_655 ?
O3 Dy2 Co4 175.9(4) 2_655 . ?
O3 Dy2 Co4 38.0(3) . . ?
O3 Dy2 O18 137.4(4) 2_655 . ?
O3 Dy2 O18 65.8(4) 2_655 2_655 ?
O3 Dy2 O18 137.4(4) . 2_655 ?
O3 Dy2 O18 65.8(4) . . ?
O3 Dy2 O3 145.2(7) 2_655 . ?
O3 Dy2 H18 60.5(13) . . ?
O3 Dy2 H18 130.3(11) 2_655 . ?
O11 Dy2 Co4 99.9(7) . . ?
O11 Dy2 Co4 107.7(6) 2_655 . ?
O11 Dy2 Co4 99.9(7) 2_655 2_655 ?
O11 Dy2 Co4 107.7(6) . 2_655 ?
O11 Dy2 O18 145.0(7) . 2_655 ?
O11 Dy2 O18 145.0(7) 2_655 . ?
O11 Dy2 O18 85.3(7) . . ?
O11 Dy2 O18 85.3(7) 2_655 2_655 ?
O11 Dy2 O19 138.0(7) . . ?
O11 Dy2 O19 96.1(7) . 2_655 ?
O11 Dy2 O19 138.0(7) 2_655 2_655 ?
O11 Dy2 O19 96.1(7) 2_655 . ?
O11 Dy2 O3 80.2(7) 2_655 . ?
O11 Dy2 O3 80.2(7) . 2_655 ?
O11 Dy2 O3 76.4(7) . . ?
O11 Dy2 O3 76.4(7) 2_655 2_655 ?
O11 Dy2 O11 94.6(14) 2_655 . ?
O11 Dy2 H18 66.3(10) . . ?
O11 Dy2 H18 138.9(13) 2_655 . ?
Dy1 Co3 Dy1 124.30(8) . 2_655 ?
Co2 Co3 Dy1 63.22(4) . . ?
Co2 Co3 Dy1 172.43(9) 2_655 . ?
Co2 Co3 Dy1 172.44(9) . 2_655 ?
Co2 Co3 Dy1 63.22(4) 2_655 2_655 ?
Co2 Co3 Co2 109.27(11) . 2_655 ?
O15 Co3 Dy1 86.3(2) . . ?
O15 Co3 Dy1 86.3(2) 2_655 2_655 ?
O15 Co3 Dy1 135.6(3) 2_655 . ?
O15 Co3 Dy1 135.6(3) . 2_655 ?
O15 Co3 Co2 39.7(3) . . ?
O15 Co3 Co2 88.0(3) . 2_655 ?
O15 Co3 Co2 39.7(3) 2_655 2_655 ?
O15 Co3 Co2 88.0(3) 2_655 . ?
O15 Co3 O15 91.9(5) 2_655 . ?
O16 Co3 Dy1 42.8(3) . . ?
O16 Co3 Dy1 144.8(3) . 2_655 ?
O16 Co3 Dy1 144.8(3) 2_655 . ?
O16 Co3 Dy1 42.8(3) 2_655 2_655 ?
O16 Co3 Co2 40.5(3) . . ?
O16 Co3 Co2 40.5(3) 2_655 2_655 ?
O16 Co3 Co2 131.0(3) . 2_655 ?
O16 Co3 Co2 131.0(3) 2_655 . ?
O16 Co3 O15 93.2(4) . 2_655 ?
O16 Co3 O15 79.6(4) 2_655 2_655 ?
O16 Co3 O15 79.6(4) . . ?
O16 Co3 O15 93.2(4) 2_655 . ?
O16 Co3 O16 169.7(6) . 2_655 ?
O16 Co3 O17 103.2(4) . 2_655 ?
O16 Co3 O17 103.2(4) 2_655 . ?
O16 Co3 O17 83.5(4) . . ?
O16 Co3 O17 83.5(4) 2_655 2_655 ?
O17 Co3 Dy1 98.3(3) . 2_655 ?
O17 Co3 Dy1 98.3(3) 2_655 . ?
O17 Co3 Dy1 41.7(3) 2_655 2_655 ?
O17 Co3 Dy1 41.7(3) . . ?
O17 Co3 Co2 87.4(3) 2_655 2_655 ?
O17 Co3 Co2 142.4(3) . 2_655 ?
O17 Co3 Co2 87.4(3) . . ?
O17 Co3 Co2 142.4(3) 2_655 . ?
O17 Co3 O15 84.3(4) 2_655 2_655 ?
O17 Co3 O15 84.3(4) . . ?
O17 Co3 O15 175.4(4) . 2_655 ?
O17 Co3 O15 175.4(4) 2_655 . ?
O17 Co3 O17 99.6(6) . 2_655 ?
Co3 Co2 Dy1 65.65(6) . . ?
O1 Co2 Dy1 134.1(3) . . ?
O1 Co2 Co3 85.5(3) . . ?
O1 Co2 O15 91.5(4) . . ?
O1 Co2 O16 90.3(4) . . ?
O1 Co2 O2 173.4(4) . . ?
O1 Co2 O7 89.7(4) . . ?
O15 Co2 Dy1 90.2(3) . . ?
O15 Co2 Co3 42.9(3) . . ?
O15 Co2 O16 83.4(4) . . ?
O15 Co2 O2 82.0(4) . . ?
O15 Co2 O7 176.1(5) . . ?
O16 Co2 Dy1 44.4(3) . . ?
O16 Co2 Co3 41.2(3) . . ?
O2 Co2 Dy1 45.0(3) . . ?
O2 Co2 Co3 88.7(3) . . ?
O2 Co2 O16 87.4(4) . . ?
O2 Co2 O7 96.6(4) . . ?
O7 Co2 Dy1 86.2(3) . . ?
O7 Co2 Co3 133.6(3) . . ?
O7 Co2 O16 92.9(4) . . ?
N1 Co2 Dy1 129.8(4) . . ?
N1 Co2 Co3 138.1(4) . . ?
N1 Co2 O1 95.7(5) . . ?
N1 Co2 O15 95.3(5) . . ?
N1 Co2 O16 173.9(5) . . ?
N1 Co2 O2 86.5(5) . . ?
N1 Co2 O7 88.2(5) . . ?
O15 Co1 Dy1 85.4(3) . . ?
O15 Co1 O2 70.9(3) . . ?
O15 Co1 O13 90.1(4) . . ?
O15 Co1 C20 92.1(5) . . ?
O2 Co1 Dy1 44.9(2) . . ?
O2 Co1 O13 113.9(4) . . ?
O2 Co1 C20 142.3(5) . . ?
O5 Co1 Dy1 84.6(3) . . ?
O5 Co1 O15 160.1(4) . . ?
O5 Co1 O2 90.0(4) . . ?
O5 Co1 O14 105.3(5) . . ?
O5 Co1 O17 102.6(4) . . ?
O5 Co1 O13 92.8(4) . . ?
O5 Co1 C20 100.4(5) . . ?
O14 Co1 Dy1 141.1(3) . . ?
O14 Co1 O15 93.2(4) . . ?
O14 Co1 O2 163.5(4) . . ?
O14 Co1 O13 60.1(4) . . ?
O14 Co1 C20 29.7(4) . . ?
O17 Co1 Dy1 42.3(3) . . ?
O17 Co1 O15 81.2(4) . . ?
O17 Co1 O2 83.4(4) . . ?
O17 Co1 O14 99.0(4) . . ?
O17 Co1 O13 157.1(4) . . ?
O17 Co1 C20 128.2(5) . . ?
O13 Co1 Dy1 158.5(3) . . ?
O13 Co1 C20 30.4(4) . . ?
C20 Co1 Dy1 170.4(4) . . ?
Dy2 Co4 Dy1 95.68(8) . . ?
O4 Co4 Dy1 43.3(3) . . ?
O4 Co4 Dy2 124.7(4) . . ?
O4 Co4 O18 89.7(5) . . ?
O4 Co4 O19 91.4(5) . . ?
O18 Co4 Dy1 47.8(4) . . ?
O18 Co4 Dy2 53.3(4) . . ?
O19 Co4 Dy1 95.0(4) . . ?
O19 Co4 Dy2 49.8(4) . . ?
O19 Co4 O18 82.9(5) . . ?
O10 Co4 Dy1 86.6(4) . . ?
O10 Co4 Dy2 124.8(5) . . ?
O10 Co4 O4 93.4(5) . . ?
O10 Co4 O18 94.3(5) . . ?
O10 Co4 O19 174.5(6) . . ?
O10 Co4 O3 88.9(6) . . ?
O3 Co4 Dy1 135.3(5) . . ?
O3 Co4 Dy2 52.6(5) . . ?
O3 Co4 O4 177.2(6) . . ?
O3 Co4 O18 88.5(6) . . ?
O3 Co4 O19 86.3(6) . . ?
N2 Co4 Dy1 129.0(6) . . ?
N2 Co4 Dy2 127.0(6) . . ?
N2 Co4 O4 86.4(7) . . ?
N2 Co4 O18 175.0(7) . . ?
N2 Co4 O19 93.9(6) . . ?
N2 Co4 O10 89.1(7) . . ?
N2 Co4 O3 95.3(7) . . ?
C2 O1 Co2 124.6(9) . . ?
Co3 O15 Co1 94.0(4) . . ?
Co3 O15 H15 116(10) . . ?
Co2 O15 Co3 97.4(4) . . ?
Co2 O15 Co1 105.6(4) . . ?
Co2 O15 H15 114(8) . . ?
Co1 O15 H15 125(5) . . ?
Dy1 O16 H16 120(10) . . ?
Co3 O16 Dy1 103.6(4) . . ?
Co3 O16 H16 126(10) . . ?
Co2 O16 Dy1 101.5(4) . . ?
Co2 O16 Co3 98.3(4) . . ?
Co2 O16 H16 102(4) . . ?
Co2 O2 Dy1 101.4(4) . . ?
Co2 O2 Co1 101.5(4) . . ?
Co1 O2 Dy1 95.4(3) . . ?
C9 O2 Dy1 131.8(8) . . ?
C9 O2 Co2 107.7(9) . . ?
C9 O2 Co1 114.8(9) . . ?
C15 O5 Co1 124.1(11) . . ?
C20 O14 Co1 93.6(10) . . ?
Dy1 O17 H17 92(3) . . ?
Co3 O17 Dy1 104.4(5) . . ?
Co3 O17 Co1 97.3(4) . . ?
Co3 O17 H17 112(10) . . ?
Co1 O17 Dy1 102.4(4) . . ?
Co1 O17 H17 143(10) . . ?
C20 O13 Co1 87.0(10) . . ?
Co4 O4 Dy1 102.1(5) . . ?
C33 O4 Dy1 138.5(12) . . ?
C33 O4 Co4 110.9(12) . . ?
C10 O7 Co2 123.2(11) . . ?
C10 O8 Dy1 138.2(11) . . ?
Dy1 O18 Dy2 147.3(5) . . ?
Dy1 O18 H18 131(10) . . ?
Dy2 O18 H18 78(10) . . ?
Co4 O18 Dy1 96.5(5) . . ?
Co4 O18 Dy2 87.9(4) . . ?
Co4 O18 H18 104(4) . . ?
C7 N1 Co2 125.8(10) . . ?
C7 N1 C8 121.9(13) . . ?
C8 N1 Co2 112.0(10) . . ?
Dy2 O19 H19 107(4) . . ?
Co4 O19 Dy2 91.9(5) . . ?
Co4 O19 H19 100(4) . . ?
C15 O6 Dy1 143.3(11) . . ?
C34 O9 Dy1 134.5(12) . . ?
C34 O10 Co4 128.7(13) . . ?
Co4 O3 Dy2 89.4(6) . . ?
C25 O3 Dy2 143.0(14) . . ?
C25 O3 Co4 123.1(15) . . ?
O14 C20 Co1 56.7(8) . . ?
O14 C20 O13 119.3(15) . . ?
O14 C20 C21 119.9(16) . . ?
O13 C20 Co1 62.7(9) . . ?
O13 C20 C21 120.7(16) . . ?
C21 C20 Co1 176.2(14) . . ?
N1 C7 H7 117.5 . . ?
N1 C7 C1 125.0(15) . . ?
C1 C7 H7 117.5 . . ?
O1 C2 C1 125.0(15) . . ?
O1 C2 C3 116.0(15) . . ?
C3 C2 C1 119.0(17) . . ?
O7 C10 C11 112.1(17) . . ?
O8 C10 O7 128.1(16) . . ?
O8 C10 C11 119.8(17) . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C8 107.1(11) . . ?
H9A C9 H9B 108.6 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
O5 C15 O6 124.3(15) . . ?
O5 C15 C16 120.5(16) . . ?
O6 C15 C16 114.9(16) . . ?
N1 C8 C9 107.6(12) . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C31 N2 Co4 122.5(15) . . ?
C31 N2 C32 126.7(18) . . ?
C32 N2 Co4 110.0(13) . . ?
C2 C1 C7 122.1(16) . . ?
C6 C1 C7 117.2(18) . . ?
C6 C1 C2 120.5(18) . . ?
C15 C16 C17 107.1(16) . . ?
C15 C16 C19 110.1(17) . . ?
C17 C16 C19 105.6(19) . . ?
C18 C16 C15 111.9(18) . . ?
C18 C16 C17 107(2) . . ?
C18 C16 C19 115(2) . . ?
O9 C34 O10 122.8(18) . . ?
O9 C34 C35 117.9(18) . . ?
O10 C34 C35 119.1(19) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 119(2) . . ?
C4 C3 H3 120.6 . . ?
N2 C31 H31 119.2 . . ?
N2 C31 C26 122(2) . . ?
C26 C31 H31 119.2 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 H6 119.9 . . ?
C31 C26 C27 109(2) . . ?
C25 C26 C31 128(2) . . ?
C25 C26 C27 124(2) . . ?
C20 C21 C23 108.6(19) . . ?
C22 C21 C20 111(2) . . ?
C22 C21 C23 99(2) . . ?
C22 C21 C24A 126(2) . . ?
C22 C21 C24B 81(4) . . ?
C24A C21 C20 114(2) . . ?
C24A C21 C23 94(2) . . ?
C24B C21 C20 108(4) . . ?
C24B C21 C23 141(4) . . ?
O3 C25 C26 123(2) . . ?
O3 C25 C30 119(2) . . ?
C26 C25 C30 117(2) . . ?
N2 C32 H32A 110.3 . . ?
N2 C32 H32B 110.3 . . ?
N2 C32 C33 107.1(16) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C10 C11 C13A 106(2) . . ?
C10 C11 C13B 112(4) . . ?
C14 C11 C10 115(2) . . ?
C14 C11 C13A 112(3) . . ?
C14 C11 C13B 81(5) . . ?
C14 C11 C12 112(2) . . ?
C12 C11 C10 105.9(19) . . ?
C12 C11 C13A 105(3) . . ?
C12 C11 C13B 129(5) . . ?
C34 C35 C36A 112(2) . . ?
C34 C35 C36B 103(4) . . ?
C34 C35 C38 105(2) . . ?
C37A C35 C34 107(2) . . ?
C37A C35 C36A 97(3) . . ?
C37A C35 C38 114(3) . . ?
C37B C35 C34 116(3) . . ?
C37B C35 C36B 122(5) . . ?
C37B C35 C38 53(3) . . ?
C38 C35 C36A 121(3) . . ?
C38 C35 C36B 78(4) . . ?
O4 C33 C32 107.1(17) . . ?
O4 C33 H33A 110.3 . . ?
O4 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C27 H27 123.8 . . ?
C28 C27 C26 112(2) . . ?
C28 C27 H27 123.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 O11 Dy2 126(3) . . ?
C6 C5 C4 121(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C27 C28 H28 116.3 . . ?
C29 C28 C27 127(3) . . ?
C29 C28 H28 116.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C30 H30 118.8 . . ?
C25 C30 C29 122(3) . . ?
C29 C30 H30 118.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.4 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 C30 116(3) . . ?
C28 C29 H29 122.0 . . ?
C30 C29 H29 121.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C40 O12 119(4) . . ?
O11 C40 C41 114(3) . . ?
O12 C40 C41 112(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.4 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.4 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.4 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C35 C37B H37E 109.1 . . ?
C35 C37B H37F 109.9 . . ?
C35 C37B H37G 109.4 . . ?
H37E C37B H37F 109.5 . . ?
H37E C37B H37G 109.5 . . ?
H37F C37B H37G 109.5 . . ?
C11 C13B H13D 109.6 . . ?
C11 C13B H13E 109.4 . . ?
C11 C13B H13F 109.4 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C35 C36A H36A 109.4 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C35 C36B H36D 110.0 . . ?
C35 C36B H36E 109.2 . . ?
C35 C36B H36F 109.3 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C38 H37D 109.9 . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.6 . . ?
H37D C38 H38A 109.2 . . ?
H37D C38 H38B 109.2 . . ?
H38A C38 H38B 109.2 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C41 C42 116(3) . . ?
C40 C41 C44 107(3) . . ?
C40 C41 C43 117(3) . . ?
C42 C41 C44 104(3) . . ?
C42 C41 C43 111(3) . . ?
C43 C41 C44 99(3) . . ?
C41 C44 H44A 109.4 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.4 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.067 1345.6 31.7 ?
2 0.500 0.000 -0.858 1345.6 31.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2061606'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_Complex1            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11
         Low    'MainMol' Ueq as Compared to Neighbors of        C16
         Low    'MainMol' Ueq as Compared to Neighbors of        C21
         Low    'MainMol' Ueq as Compared to Neighbors of        C32
RESPONSE: This is due to the presense of t-butyl moiety.
;
_vrf_PLAT414_Complex1            
;
PROBLEM: Short Intra D-H..H-X       H16B     ..H30B             1.84 Ang.
RESPONSE: The hydrogen atoms on O16 were fixed into calculated positions 
          and not identified from the electron density map.
;
_vrf_PLAT420_Complex1            
;
PROBLEM: D-H Without Acceptor       O13      --H13E
         D-H Without Acceptor       O16      --H16B
RESPONSE: The hydrogen atoms on O16 and O13 were fixed into calculated 
          positions and not identified from electron density map.
;
_vrf_PLAT910_Complex1            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very
          strong and were treated as overflows.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H108 Co4 N2 O30 Tb3, C22 H44 O10 Tb, 2(C H4 O), 2(H2O)'
_chemical_formula_sum            'C84 H164 Co4 N2 O44 Tb4'
_chemical_formula_weight         2777.58

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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   19.1693(9)
_cell_length_b                   12.4008(7)
_cell_length_c                   27.0683(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.573(3)
_cell_angle_gamma                90
_cell_volume                     6134.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    46499
_cell_measurement_theta_min      2.820
_cell_measurement_theta_max      25.075

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   0.521
_exptl_transmission_factor_max   0.579
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.875
_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 (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46499
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.820
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_full        25.075
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10874
_reflns_number_gt                8043
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0614P)²+28.6616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10874
_refine_ls_number_parameters     678
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_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
Tb1 Tb 0.2500 1.03107(4) 0.7500 0.04227(14) Uani 1 2 d S T P . .
Tb2 Tb 0.37815(2) 0.78508(3) 0.75345(2) 0.05148(13) Uani 1 1 d . . . . .
Tb3 Tb 0.7500 0.28194(6) 0.7500 0.06511(19) Uani 1 2 d S T P . .
Co2 Co 0.43955(5) 1.03393(8) 0.80048(4) 0.0458(2) Uani 1 1 d . . . . .
Co1 Co 0.37519(6) 1.01159(8) 0.68110(4) 0.0504(3) Uani 1 1 d . . . . .
O15 O 0.2992(3) 0.9158(4) 0.70101(19) 0.0472(12) Uani 1 1 d . . . . .
H15 H 0.2623 0.8848 0.6710 0.057 Uiso 1 1 calc R U . . .
O16 O 0.2841(3) 1.1500(4) 0.8221(2) 0.0564(14) Uani 1 1 d . . . . .
H16A H 0.2702 1.1239 0.8475 0.085 Uiso 1 1 d R U . . .
H16B H 0.2601 1.2105 0.8148 0.085 Uiso 1 1 d R U . . .
O5 O 0.3677(3) 1.1092(4) 0.74484(19) 0.0449(11) Uani 1 1 d . . . . .
O1 O 0.4241(3) 1.1283(4) 0.8507(2) 0.0567(14) Uani 1 1 d . . . . .
O4 O 0.3576(3) 0.9439(4) 0.80169(19) 0.0452(11) Uani 1 1 d . . . . .
H4 H 0.3564 0.9269 0.8368 0.054 Uiso 1 1 calc R U . . .
O3 O 0.4514(3) 0.9426(4) 0.74677(19) 0.0480(12) Uani 1 1 d . . . . .
O11 O 0.3057(3) 1.1063(5) 0.6196(2) 0.0661(15) Uani 1 1 d . . . . .
O7 O 0.4778(3) 0.7872(5) 0.8299(2) 0.0660(16) Uani 1 1 d . . . . .
O6 O 0.5057(3) 0.9569(5) 0.8558(2) 0.0601(14) Uani 1 1 d . . . . .
O10 O 0.4228(4) 1.1356(5) 0.6463(2) 0.0714(17) Uani 1 1 d . . . . .
O12 O 0.3197(4) 0.7186(5) 0.8097(3) 0.0808(19) Uani 1 1 d . . . . .
O14 O 0.2075(4) 0.6645(5) 0.7991(3) 0.0787(19) Uani 1 1 d . . . . .
O21 O 0.8669(3) 0.3428(6) 0.7464(3) 0.0803(19) Uani 1 1 d . . . . .
H21 H 0.8694 0.3605 0.7136 0.096 Uiso 1 1 calc R U . . .
O20 O 0.6830(4) 0.4681(7) 0.8342(3) 0.101(2) Uani 1 1 d . . . . .
O8 O 0.3949(4) 0.9094(6) 0.6293(3) 0.0813(19) Uani 1 1 d . . . . .
O9 O 0.4150(4) 0.7627(5) 0.6777(3) 0.0733(18) Uani 1 1 d . . . . .
N1 N 0.5221(3) 1.1084(6) 0.7939(3) 0.0554(16) Uani 1 1 d . . . . .
O18 O 0.6652(4) 0.1638(7) 0.6938(3) 0.100(3) Uani 1 1 d . . . . .
O13 O 0.4484(5) 0.6185(6) 0.7622(4) 0.111(3) Uani 1 1 d D . . . .
O19 O 0.7788(4) 0.4076(7) 0.8160(3) 0.092(2) Uani 1 1 d . . . . .
O17 O 0.7725(4) 0.1729(8) 0.6838(3) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.4732(5) 1.1959(7) 0.8780(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.3608(5) 1.1530(7) 0.6139(3) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.5124(5) 0.8548(8) 0.8609(4) 0.061(2) Uani 1 1 d . . . . .
C30 C 0.3756(5) 1.2256(7) 0.7421(4) 0.061(2) Uani 1 1 d . . . . .
H30A H 0.3773 1.2571 0.7749 0.091 Uiso 1 1 calc R U . . .
H30B H 0.3347 1.2544 0.7155 0.091 Uiso 1 1 calc R U . . .
H30C H 0.4201 1.2419 0.7343 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5256(4) 0.9470(6) 0.7463(3) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.5296 0.9175 0.7141 0.066 Uiso 1 1 calc R U . . .
H9B H 0.5565 0.9051 0.7748 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4568(6) 1.2493(8) 0.9204(4) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.4135 1.2331 0.9276 0.092 Uiso 1 1 calc R U . . .
C8 C 0.5497(5) 1.0653(8) 0.7517(3) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.6026 1.0710 0.7611 0.076 Uiso 1 1 calc R U . . .
H8B H 0.5283 1.1042 0.7196 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3554(6) 1.2253(8) 0.5678(4) 0.074(3) Uani 1 1 d . . . . .
C31 C 0.7505(6) 0.4544(9) 0.8448(4) 0.076(3) Uani 1 1 d . . . . .
C7 C 0.5585(5) 1.1782(8) 0.8258(3) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.6027 1.2010 0.8217 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7089(6) 0.1366(9) 0.6696(4) 0.080(3) Uani 1 1 d . . . . .
C25 C 0.2742(6) 0.6534(7) 0.8165(4) 0.071(3) Uani 1 1 d . . . . .
C41 C 0.9323(6) 0.3554(11) 0.7871(5) 0.104(4) Uani 1 1 d . . . . .
H41A H 0.9349 0.4274 0.8006 0.156 Uiso 1 1 calc R U . . .
H41B H 0.9733 0.3428 0.7745 0.156 Uiso 1 1 calc R U . . .
H41C H 0.9334 0.3047 0.8142 0.156 Uiso 1 1 calc R U . . .
C2 C 0.5370(5) 1.2246(8) 0.8673(4) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.4110(5) 0.8103(8) 0.6374(4) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.5044(7) 1.3244(10) 0.9506(4) 0.099(4) Uani 1 1 d . . . . .
H5 H 0.4935 1.3566 0.9784 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5726(6) 0.8188(10) 0.9104(4) 0.088(3) Uani 1 1 d . . . . .
C32 C 0.7996(6) 0.4973(9) 0.8972(4) 0.085(3) Uani 1 1 d . . . . .
C37 C 0.6841(7) 0.0610(12) 0.6237(5) 0.105(4) Uani 1 1 d . . . . .
C16 C 0.4296(7) 0.7533(10) 0.5927(5) 0.093(3) Uani 1 1 d . . . . .
C26 C 0.3038(7) 0.5573(10) 0.8527(6) 0.102(3) Uani 1 1 d . U . . .
O22A O 0.1857(8) 0.9075(14) 0.6020(5) 0.129(6) Uani 0.62(2) 1 d . U P A 1
O22B O 0.1628(13) 0.901(2) 0.5570(9) 0.112(9) Uani 0.38(2) 1 d . U P A 2
C4 C 0.5693(8) 1.3520(12) 0.9392(5) 0.118(5) Uani 1 1 d . . . . .
H4A H 0.6009 1.4040 0.9585 0.141 Uiso 1 1 calc R U . . .
C40 C 0.6020(8) 0.0773(14) 0.5954(6) 0.145(6) Uani 1 1 d . . . . .
H40A H 0.5759 0.0853 0.6204 0.218 Uiso 1 1 calc R U . . .
H40B H 0.5834 0.0159 0.5739 0.218 Uiso 1 1 calc R U . . .
H40C H 0.5954 0.1410 0.5743 0.218 Uiso 1 1 calc R U . . .
C23 C 0.2780(8) 1.2686(15) 0.5455(7) 0.160(7) Uani 1 1 d . . . . .
H23A H 0.2562 1.2773 0.5729 0.240 Uiso 1 1 calc R U . . .
H23B H 0.2494 1.2189 0.5203 0.240 Uiso 1 1 calc R U . . .
H23C H 0.2795 1.3371 0.5293 0.240 Uiso 1 1 calc R U . . .
C38 C 0.7280(9) 0.0778(13) 0.5868(5) 0.134(6) Uani 1 1 d . . . . .
H38A H 0.7166 0.1471 0.5705 0.200 Uiso 1 1 calc R U . . .
H38B H 0.7162 0.0224 0.5608 0.200 Uiso 1 1 calc R U . . .
H38C H 0.7793 0.0747 0.6054 0.200 Uiso 1 1 calc R U . . .
C3 C 0.5846(7) 1.3008(10) 0.8993(5) 0.102(4) Uani 1 1 d . . . . .
H3 H 0.6284 1.3166 0.8927 0.123 Uiso 1 1 calc R U . . .
C14 C 0.5654(8) 0.7026(12) 0.9217(6) 0.144(7) Uani 1 1 d . . . . .
H14A H 0.6078 0.6799 0.9489 0.216 Uiso 1 1 calc R U . . .
H14B H 0.5614 0.6610 0.8910 0.216 Uiso 1 1 calc R U . . .
H14C H 0.5225 0.6921 0.9323 0.216 Uiso 1 1 calc R U . . .
C33 C 0.7618(9) 0.4855(14) 0.9394(5) 0.136(6) Uani 1 1 d . . . . .
H33A H 0.7561 0.4104 0.9459 0.205 Uiso 1 1 calc R U . . .
H33B H 0.7146 0.5192 0.9281 0.205 Uiso 1 1 calc R U . . .
H33C H 0.7910 0.5195 0.9707 0.205 Uiso 1 1 calc R U . . .
C12 C 0.5732(12) 0.8897(16) 0.9548(5) 0.209(11) Uani 1 1 d . . . . .
H12A H 0.5269 0.8850 0.9614 0.313 Uiso 1 1 calc R U . . .
H12B H 0.5818 0.9629 0.9466 0.313 Uiso 1 1 calc R U . . .
H12C H 0.6114 0.8670 0.9850 0.313 Uiso 1 1 calc R U . . .
C39 C 0.6976(11) -0.0536(13) 0.6457(8) 0.173(8) Uani 1 1 d . . . . .
H39A H 0.7488 -0.0632 0.6632 0.259 Uiso 1 1 calc R U . . .
H39B H 0.6820 -0.1048 0.6180 0.259 Uiso 1 1 calc R U . . .
H39C H 0.6703 -0.0645 0.6698 0.259 Uiso 1 1 calc R U . . .
C22 C 0.4095(10) 1.3152(14) 0.5829(6) 0.182(9) Uani 1 1 d . . . . .
H22A H 0.4020 1.3538 0.6116 0.274 Uiso 1 1 calc R U . . .
H22B H 0.4029 1.3635 0.5541 0.274 Uiso 1 1 calc R U . . .
H22C H 0.4582 1.2863 0.5926 0.274 Uiso 1 1 calc R U . . .
C24 C 0.3710(14) 1.1534(15) 0.5269(6) 0.206(11) Uani 1 1 d . . . . .
H24A H 0.3640 1.1937 0.4955 0.310 Uiso 1 1 calc R U . . .
H24B H 0.3383 1.0928 0.5203 0.310 Uiso 1 1 calc R U . . .
H24C H 0.4206 1.1281 0.5391 0.310 Uiso 1 1 calc R U . . .
C34 C 0.8096(11) 0.6184(13) 0.8912(7) 0.181(9) Uani 1 1 d . . . . .
H34A H 0.8451 0.6457 0.9218 0.271 Uiso 1 1 calc R U . . .
H34B H 0.7637 0.6545 0.8864 0.271 Uiso 1 1 calc R U . . .
H34C H 0.8263 0.6310 0.8616 0.271 Uiso 1 1 calc R U . . .
C35 C 0.8728(8) 0.4428(17) 0.9122(6) 0.175(9) Uani 1 1 d . . . . .
H35A H 0.8664 0.3669 0.9165 0.263 Uiso 1 1 calc R U . . .
H35B H 0.9031 0.4726 0.9442 0.263 Uiso 1 1 calc R U . . .
H35C H 0.8956 0.4538 0.8856 0.263 Uiso 1 1 calc R U . . .
C18 C 0.4446(12) 0.6342(13) 0.6037(7) 0.186(9) Uani 1 1 d . . . . .
H18A H 0.4031 0.6013 0.6105 0.279 Uiso 1 1 calc R U . . .
H18B H 0.4870 0.6257 0.6333 0.279 Uiso 1 1 calc R U . . .
H18C H 0.4531 0.6003 0.5742 0.279 Uiso 1 1 calc R U . . .
C13 C 0.6442(7) 0.8286(17) 0.8954(7) 0.171(8) Uani 1 1 d . . . . .
H13A H 0.6740 0.8852 0.9153 0.257 Uiso 1 1 calc R U . . .
H13B H 0.6326 0.8451 0.8592 0.257 Uiso 1 1 calc R U . . .
H13C H 0.6705 0.7616 0.9025 0.257 Uiso 1 1 calc R U . . .
C17 C 0.4976(13) 0.8028(17) 0.5864(10) 0.239(14) Uani 1 1 d . . . . .
H17A H 0.5156 0.7588 0.5637 0.359 Uiso 1 1 calc R U . . .
H17B H 0.5341 0.8078 0.6196 0.359 Uiso 1 1 calc R U . . .
H17C H 0.4867 0.8736 0.5718 0.359 Uiso 1 1 calc R U . . .
O23 O 0.5985(5) 0.6334(7) 0.7871(3) 0.102 Uani 1 1 d . . . . .
H23 H 0.5930 0.5681 0.7826 0.152 Uiso 1 1 calc R U . . .
C19 C 0.3682(13) 0.7644(19) 0.5450(7) 0.227(13) Uani 1 1 d . . . . .
H19A H 0.3259 0.7289 0.5493 0.341 Uiso 1 1 calc R U . . .
H19B H 0.3810 0.7321 0.5167 0.341 Uiso 1 1 calc R U . . .
H19C H 0.3576 0.8394 0.5379 0.341 Uiso 1 1 calc R U . . .
C27A C 0.372(2) 0.505(3) 0.8319(14) 0.133(12) Uani 0.45(2) 1 d . U P B 1
H27A H 0.4089 0.5590 0.8340 0.200 Uiso 0.45(2) 1 calc R U P B 1
H27B H 0.3527 0.4812 0.7966 0.200 Uiso 0.45(2) 1 calc R U P B 1
H27C H 0.3941 0.4446 0.8534 0.200 Uiso 0.45(2) 1 calc R U P B 1
C27B C 0.3831(15) 0.583(2) 0.8887(11) 0.120(9) Uani 0.55(2) 1 d . U P B 2
H27D H 0.4006 0.5240 0.9122 0.180 Uiso 0.55(2) 1 calc R U P B 2
H27E H 0.3821 0.6474 0.9082 0.180 Uiso 0.55(2) 1 calc R U P B 2
H27F H 0.4152 0.5934 0.8679 0.180 Uiso 0.55(2) 1 calc R U P B 2
C28A C 0.330(3) 0.580(3) 0.9008(14) 0.126(12) Uani 0.43(3) 1 d . U P B 1
H28A H 0.2929 0.6136 0.9127 0.189 Uiso 0.43(3) 1 calc R U P B 1
H28B H 0.3706 0.6288 0.9057 0.189 Uiso 0.43(3) 1 calc R U P B 1
H28C H 0.3465 0.5152 0.9202 0.189 Uiso 0.43(3) 1 calc R U P B 1
C28B C 0.266(2) 0.562(2) 0.8990(11) 0.140(11) Uani 0.57(3) 1 d . U P B 2
H28D H 0.2151 0.5436 0.8855 0.210 Uiso 0.57(3) 1 calc R U P B 2
H28E H 0.2705 0.6338 0.9131 0.210 Uiso 0.57(3) 1 calc R U P B 2
H28F H 0.2900 0.5121 0.9258 0.210 Uiso 0.57(3) 1 calc R U P B 2
C29A C 0.249(3) 0.467(3) 0.8392(17) 0.140(13) Uani 0.49(5) 1 d . U P B 1
H29A H 0.2710 0.4021 0.8557 0.211 Uiso 0.49(5) 1 calc R U P B 1
H29B H 0.2326 0.4573 0.8023 0.211 Uiso 0.49(5) 1 calc R U P B 1
H29C H 0.2077 0.4852 0.8509 0.211 Uiso 0.49(5) 1 calc R U P B 1
C29B C 0.299(3) 0.462(3) 0.8250(15) 0.136(13) Uani 0.51(5) 1 d . U P B 2
H29D H 0.2504 0.4554 0.8009 0.204 Uiso 0.51(5) 1 calc R U P B 2
H29E H 0.3080 0.4019 0.8485 0.204 Uiso 0.51(5) 1 calc R U P B 2
H29F H 0.3341 0.4624 0.8063 0.204 Uiso 0.51(5) 1 calc R U P B 2
C42 C 0.6310(7) 0.6754(10) 0.7518(5) 0.099 Uani 1 1 d . . . . .
H42A H 0.6256 0.6252 0.7239 0.149 Uiso 1 1 calc R U . . .
H42B H 0.6820 0.6879 0.7688 0.149 Uiso 1 1 calc R U . . .
H42C H 0.6076 0.7422 0.7383 0.149 Uiso 1 1 calc R U . . .
H13E H 0.4419 0.5551 0.7465 0.080 Uiso 1 1 d D U . . .
H13D H 0.4874 0.6416 0.7623 0.11(4) Uiso 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 O15 2.334(5) . ?
Tb1 O15 2.334(5) 2_556 ?
Tb1 O16 2.375(5) . ?
Tb1 O16 2.375(5) 2_556 ?
Tb1 O4 2.375(5) . ?
Tb1 O4 2.375(5) 2_556 ?
Tb1 O5 2.497(5) . ?
Tb1 O5 2.497(5) 2_556 ?
Tb1 Co1 3.4639(10) 2_556 ?
Tb1 Co1 3.4640(10) . ?
Tb1 Co2 3.4746(10) . ?
Tb1 Co2 3.4746(10) 2_556 ?
Tb2 O12 2.299(7) . ?
Tb2 O7 2.355(6) . ?
Tb2 O14 2.355(6) 2_556 ?
Tb2 O15 2.374(5) . ?
Tb2 O9 2.378(6) . ?
Tb2 O13 2.439(7) . ?
Tb2 O3 2.444(5) . ?
Tb2 O4 2.459(5) . ?
Tb2 Co2 3.4095(11) . ?
Tb2 Co1 3.4150(11) . ?
Tb3 O19 2.308(7) . ?
Tb3 O19 2.308(7) 2_656 ?
Tb3 O18 2.369(7) 2_656 ?
Tb3 O18 2.369(7) . ?
Tb3 O17 2.387(7) 2_656 ?
Tb3 O17 2.387(7) . ?
Tb3 O21 2.394(6) 2_656 ?
Tb3 O21 2.394(6) . ?
Tb3 C36 2.751(11) . ?
Tb3 C36 2.751(11) 2_656 ?
Co2 O1 1.885(5) . ?
Co2 N1 1.886(7) . ?
Co2 O6 1.902(6) . ?
Co2 O3 1.910(5) . ?
Co2 O4 1.935(5) . ?
Co2 O5 1.945(5) . ?
Co1 O8 2.008(6) . ?
Co1 O15 2.073(5) . ?
Co1 O3 2.112(5) . ?
Co1 O11 2.141(6) . ?
Co1 O10 2.146(6) . ?
Co1 O5 2.148(5) . ?
Co1 C20 2.481(9) . ?
O15 H15 0.9800 . ?
O16 H16A 0.8716 . ?
O16 H16B 0.8714 . ?
O5 C30 1.455(9) . ?
O1 C1 1.310(9) . ?
O4 H4 0.9800 . ?
O3 C9 1.426(9) . ?
O11 C20 1.254(10) . ?
O7 C10 1.229(11) . ?
O6 C10 1.276(10) . ?
O10 C20 1.264(10) . ?
O12 C25 1.243(11) . ?
O14 C25 1.229(11) . ?
O14 Tb2 2.355(6) 2_556 ?
O21 C41 1.406(12) . ?
O21 H21 0.9300 . ?
O20 C31 1.249(12) . ?
O8 C15 1.271(11) . ?
O9 C15 1.222(11) . ?
N1 C7 1.272(11) . ?
N1 C8 1.495(11) . ?
O18 C36 1.255(12) . ?
O13 H13E 0.883(7) . ?
O13 H13D 0.799(9) . ?
O19 C31 1.223(11) . ?
O17 C36 1.247(12) . ?
C1 C2 1.386(12) . ?
C1 C6 1.438(13) . ?
C20 C21 1.516(12) . ?
C10 C11 1.546(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 C8 1.532(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 C5 1.384(14) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 C22 1.493(16) . ?
C21 C24 1.520(17) . ?
C21 C23 1.522(17) . ?
C31 C32 1.542(14) . ?
C7 C2 1.429(13) . ?
C7 H7 0.9300 . ?
C36 C37 1.514(15) . ?
C25 C26 1.539(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C2 C3 1.413(14) . ?
C15 C16 1.534(14) . ?
C5 C4 1.413(17) . ?
C5 H5 0.9300 . ?
C11 C12 1.486(19) . ?
C11 C14 1.487(17) . ?
C11 C13 1.550(18) . ?
C32 C35 1.498(17) . ?
C32 C34 1.528(18) . ?
C32 C33 1.532(16) . ?
C37 C38 1.504(18) . ?
C37 C39 1.53(2) . ?
C37 C40 1.543(18) . ?
C16 C19 1.47(2) . ?
C16 C17 1.50(2) . ?
C16 C18 1.517(19) . ?
C26 C28A 1.28(4) . ?
C26 C29B 1.39(3) . ?
C26 C29A 1.50(4) . ?
C26 C27B 1.57(3) . ?
C26 C28B 1.63(3) . ?
C26 C27A 1.71(4) . ?
C4 C3 1.360(16) . ?
C4 H4A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O23 C42 1.389(13) . ?
O23 H23 0.8229 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9612 . ?
C28B H28E 0.9612 . ?
C28B H28F 0.9612 . ?
C29A H29A 0.9723 . ?
C29A H29B 0.9715 . ?
C29A H29C 0.9728 . ?
C29B H29D 0.9601 . ?
C29B H29E 0.9601 . ?
C29B H29F 0.9601 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
O15 Tb1 O15 104.5(2) . 2_556 ?
O15 Tb1 O16 142.12(18) . . ?
O15 Tb1 O16 88.37(18) 2_556 . ?
O15 Tb1 O16 88.37(18) . 2_556 ?
O15 Tb1 O16 142.12(18) 2_556 2_556 ?
O16 Tb1 O16 103.2(3) . 2_556 ?
O15 Tb1 O4 68.14(17) . . ?
O15 Tb1 O4 79.31(17) 2_556 . ?
O16 Tb1 O4 79.88(18) . . ?
O16 Tb1 O4 137.84(17) 2_556 . ?
O15 Tb1 O4 79.31(17) . 2_556 ?
O15 Tb1 O4 68.14(17) 2_556 2_556 ?
O16 Tb1 O4 137.84(17) . 2_556 ?
O16 Tb1 O4 79.88(18) 2_556 2_556 ?
O4 Tb1 O4 125.8(2) . 2_556 ?
O15 Tb1 O5 71.28(17) . . ?
O15 Tb1 O5 142.76(16) 2_556 . ?
O16 Tb1 O5 77.06(17) . . ?
O16 Tb1 O5 75.05(17) 2_556 . ?
O4 Tb1 O5 64.59(16) . . ?
O4 Tb1 O5 141.48(16) 2_556 . ?
O15 Tb1 O5 142.76(16) . 2_556 ?
O15 Tb1 O5 71.27(17) 2_556 2_556 ?
O16 Tb1 O5 75.05(17) . 2_556 ?
O16 Tb1 O5 77.07(17) 2_556 2_556 ?
O4 Tb1 O5 141.47(16) . 2_556 ?
O4 Tb1 O5 64.59(16) 2_556 2_556 ?
O5 Tb1 O5 134.4(2) . 2_556 ?
O15 Tb1 Co1 136.70(13) . 2_556 ?
O15 Tb1 Co1 35.59(12) 2_556 2_556 ?
O16 Tb1 Co1 70.38(13) . 2_556 ?
O16 Tb1 Co1 114.99(13) 2_556 2_556 ?
O4 Tb1 Co1 105.72(12) . 2_556 ?
O4 Tb1 Co1 70.46(12) 2_556 2_556 ?
O5 Tb1 Co1 147.30(11) . 2_556 ?
O5 Tb1 Co1 38.05(11) 2_556 2_556 ?
O15 Tb1 Co1 35.59(13) . . ?
O15 Tb1 Co1 136.70(12) 2_556 . ?
O16 Tb1 Co1 114.98(13) . . ?
O16 Tb1 Co1 70.38(13) 2_556 . ?
O4 Tb1 Co1 70.46(12) . . ?
O4 Tb1 Co1 105.72(12) 2_556 . ?
O5 Tb1 Co1 38.06(11) . . ?
O5 Tb1 Co1 147.30(11) 2_556 . ?
Co1 Tb1 Co1 172.00(4) 2_556 . ?
O15 Tb1 Co2 71.08(13) . . ?
O15 Tb1 Co2 109.68(12) 2_556 . ?
O16 Tb1 Co2 71.04(13) . . ?
O16 Tb1 Co2 108.20(13) 2_556 . ?
O4 Tb1 Co2 32.19(12) . . ?
O4 Tb1 Co2 148.83(12) 2_556 . ?
O5 Tb1 Co2 33.18(11) . . ?
O5 Tb1 Co2 146.00(11) 2_556 . ?
Co1 Tb1 Co2 126.96(3) 2_556 . ?
Co1 Tb1 Co2 53.15(3) . . ?
O15 Tb1 Co2 109.68(13) . 2_556 ?
O15 Tb1 Co2 71.08(12) 2_556 2_556 ?
O16 Tb1 Co2 108.19(13) . 2_556 ?
O16 Tb1 Co2 71.04(13) 2_556 2_556 ?
O4 Tb1 Co2 148.83(12) . 2_556 ?
O4 Tb1 Co2 32.19(12) 2_556 2_556 ?
O5 Tb1 Co2 146.00(11) . 2_556 ?
O5 Tb1 Co2 33.18(11) 2_556 2_556 ?
Co1 Tb1 Co2 53.14(3) 2_556 2_556 ?
Co1 Tb1 Co2 126.96(3) . 2_556 ?
Co2 Tb1 Co2 178.83(4) . 2_556 ?
O12 Tb2 O7 81.4(2) . . ?
O12 Tb2 O14 77.4(3) . 2_556 ?
O7 Tb2 O14 140.4(2) . 2_556 ?
O12 Tb2 O15 106.9(2) . . ?
O7 Tb2 O15 135.99(19) . . ?
O14 Tb2 O15 82.5(2) 2_556 . ?
O12 Tb2 O9 149.4(2) . . ?
O7 Tb2 O9 112.7(2) . . ?
O14 Tb2 O9 74.9(2) 2_556 . ?
O15 Tb2 O9 82.3(2) . . ?
O12 Tb2 O13 89.9(3) . . ?
O7 Tb2 O13 69.3(3) . . ?
O14 Tb2 O13 77.6(3) 2_556 . ?
O15 Tb2 O13 150.5(3) . . ?
O9 Tb2 O13 71.7(3) . . ?
O12 Tb2 O3 137.9(2) . . ?
O7 Tb2 O3 73.98(19) . . ?
O14 Tb2 O3 140.7(2) 2_556 . ?
O15 Tb2 O3 71.76(17) . . ?
O9 Tb2 O3 72.7(2) . . ?
O13 Tb2 O3 111.8(2) . . ?
O12 Tb2 O4 75.4(2) . . ?
O7 Tb2 O4 75.03(19) . . ?
O14 Tb2 O4 129.4(2) 2_556 . ?
O15 Tb2 O4 66.14(16) . . ?
O9 Tb2 O4 133.48(19) . . ?
O13 Tb2 O4 143.1(2) . . ?
O3 Tb2 O4 65.61(16) . . ?
O12 Tb2 Co2 105.04(18) . . ?
O7 Tb2 Co2 64.19(14) . . ?
O14 Tb2 Co2 154.07(17) 2_556 . ?
O15 Tb2 Co2 72.01(12) . . ?
O9 Tb2 Co2 105.58(16) . . ?
O13 Tb2 Co2 127.8(2) . . ?
O3 Tb2 Co2 33.18(12) . . ?
O4 Tb2 Co2 33.85(11) . . ?
O12 Tb2 Co1 138.40(17) . . ?
O7 Tb2 Co1 111.30(15) . . ?
O14 Tb2 Co1 106.72(19) 2_556 . ?
O15 Tb2 Co1 36.70(12) . . ?
O9 Tb2 Co1 63.86(16) . . ?
O13 Tb2 Co1 131.7(2) . . ?
O3 Tb2 Co1 37.87(12) . . ?
O4 Tb2 Co1 70.62(12) . . ?
Co2 Tb2 Co1 54.11(3) . . ?
O12 Tb2 Tb1 82.35(17) . . ?
O7 Tb2 Tb1 110.50(15) . . ?
O14 Tb2 Tb1 99.37(17) 2_556 . ?
O15 Tb2 Tb1 33.74(12) . . ?
O9 Tb2 Tb1 114.82(16) . . ?
O13 Tb2 Tb1 172.1(2) . . ?
O3 Tb2 Tb1 75.23(11) . . ?
O4 Tb2 Tb1 35.49(11) . . ?
Co2 Tb2 Tb1 56.284(18) . . ?
Co1 Tb2 Tb1 56.057(19) . . ?
O19 Tb3 O19 95.1(4) . 2_656 ?
O19 Tb3 O18 87.9(3) . 2_656 ?
O19 Tb3 O18 150.7(2) 2_656 2_656 ?
O19 Tb3 O18 150.7(2) . . ?
O19 Tb3 O18 87.9(3) 2_656 . ?
O18 Tb3 O18 103.6(5) 2_656 . ?
O19 Tb3 O17 81.7(3) . 2_656 ?
O19 Tb3 O17 155.3(3) 2_656 2_656 ?
O18 Tb3 O17 54.0(2) 2_656 2_656 ?
O18 Tb3 O17 83.5(3) . 2_656 ?
O19 Tb3 O17 155.3(3) . . ?
O19 Tb3 O17 81.7(3) 2_656 . ?
O18 Tb3 O17 83.5(3) 2_656 . ?
O18 Tb3 O17 54.0(2) . . ?
O17 Tb3 O17 111.0(5) 2_656 . ?
O19 Tb3 O21 76.3(2) . 2_656 ?
O19 Tb3 O21 79.1(2) 2_656 2_656 ?
O18 Tb3 O21 129.7(2) 2_656 2_656 ?
O18 Tb3 O21 75.6(3) . 2_656 ?
O17 Tb3 O21 76.4(3) 2_656 2_656 ?
O17 Tb3 O21 126.4(3) . 2_656 ?
O19 Tb3 O21 79.1(2) . . ?
O19 Tb3 O21 76.3(2) 2_656 . ?
O18 Tb3 O21 75.6(3) 2_656 . ?
O18 Tb3 O21 129.7(2) . . ?
O17 Tb3 O21 126.4(3) 2_656 . ?
O17 Tb3 O21 76.4(3) . . ?
O21 Tb3 O21 143.3(4) 2_656 . ?
O19 Tb3 C36 177.2(3) . . ?
O19 Tb3 C36 83.5(3) 2_656 . ?
O18 Tb3 C36 94.6(3) 2_656 . ?
O18 Tb3 C36 27.1(3) . . ?
O17 Tb3 C36 98.6(3) 2_656 . ?
O17 Tb3 C36 26.9(3) . . ?
O21 Tb3 C36 101.0(3) 2_656 . ?
O21 Tb3 C36 102.8(3) . . ?
O19 Tb3 C36 83.4(3) . 2_656 ?
O19 Tb3 C36 177.2(3) 2_656 2_656 ?
O18 Tb3 C36 27.1(3) 2_656 2_656 ?
O18 Tb3 C36 94.6(3) . 2_656 ?
O17 Tb3 C36 26.9(3) 2_656 2_656 ?
O17 Tb3 C36 98.6(3) . 2_656 ?
O21 Tb3 C36 102.8(3) 2_656 2_656 ?
O21 Tb3 C36 101.0(3) . 2_656 ?
C36 Tb3 C36 98.1(5) . 2_656 ?
O1 Co2 N1 94.8(3) . . ?
O1 Co2 O6 87.5(3) . . ?
N1 Co2 O6 86.6(3) . . ?
O1 Co2 O3 176.9(2) . . ?
N1 Co2 O3 85.6(3) . . ?
O6 Co2 O3 95.6(2) . . ?
O1 Co2 O4 92.3(2) . . ?
N1 Co2 O4 172.8(3) . . ?
O6 Co2 O4 92.8(2) . . ?
O3 Co2 O4 87.4(2) . . ?
O1 Co2 O5 91.8(2) . . ?
N1 Co2 O5 96.4(2) . . ?
O6 Co2 O5 177.0(2) . . ?
O3 Co2 O5 85.1(2) . . ?
O4 Co2 O5 84.3(2) . . ?
O1 Co2 Tb2 136.03(17) . . ?
N1 Co2 Tb2 127.8(2) . . ?
O6 Co2 Tb2 84.95(19) . . ?
O3 Co2 Tb2 44.45(15) . . ?
O4 Co2 Tb2 45.05(14) . . ?
O5 Co2 Tb2 93.51(14) . . ?
O1 Co2 Tb1 85.19(17) . . ?
N1 Co2 Tb1 140.9(2) . . ?
O6 Co2 Tb1 132.36(18) . . ?
O3 Co2 Tb1 92.60(15) . . ?
O4 Co2 Tb1 40.82(14) . . ?
O5 Co2 Tb1 44.63(14) . . ?
Tb2 Co2 Tb1 69.01(2) . . ?
O8 Co1 O15 96.6(3) . . ?
O8 Co1 O3 96.0(2) . . ?
O15 Co1 O3 84.9(2) . . ?
O8 Co1 O11 90.4(3) . . ?
O15 Co1 O11 101.3(2) . . ?
O3 Co1 O11 170.6(2) . . ?
O8 Co1 O10 87.2(3) . . ?
O15 Co1 O10 161.8(2) . . ?
O3 Co1 O10 112.4(2) . . ?
O11 Co1 O10 60.9(2) . . ?
O8 Co1 O5 171.4(2) . . ?
O15 Co1 O5 83.76(19) . . ?
O3 Co1 O5 75.48(19) . . ?
O11 Co1 O5 98.0(2) . . ?
O10 Co1 O5 95.1(2) . . ?
O8 Co1 C20 86.4(3) . . ?
O15 Co1 C20 131.6(3) . . ?
O3 Co1 C20 143.0(3) . . ?
O11 Co1 C20 30.4(3) . . ?
O10 Co1 C20 30.6(3) . . ?
O5 Co1 C20 99.8(2) . . ?
O8 Co1 Tb2 84.7(2) . . ?
O15 Co1 Tb2 43.19(13) . . ?
O3 Co1 Tb2 45.29(14) . . ?
O11 Co1 Tb2 142.72(18) . . ?
O10 Co1 Tb2 154.90(18) . . ?
O5 Co1 Tb2 89.79(12) . . ?
C20 Co1 Tb2 168.7(2) . . ?
O8 Co1 Tb1 136.6(2) . . ?
O15 Co1 Tb1 40.94(13) . . ?
O3 Co1 Tb1 89.48(13) . . ?
O11 Co1 Tb1 90.63(16) . . ?
O10 Co1 Tb1 129.94(18) . . ?
O5 Co1 Tb1 45.79(13) . . ?
C20 Co1 Tb1 113.8(2) . . ?
Tb2 Co1 Tb1 69.07(2) . . ?
Co1 O15 Tb1 103.5(2) . . ?
Co1 O15 Tb2 100.1(2) . . ?
Tb1 O15 Tb2 111.9(2) . . ?
Co1 O15 H15 113.4 . . ?
Tb1 O15 H15 113.4 . . ?
Tb2 O15 H15 113.4 . . ?
Tb1 O16 H16A 110.1 . . ?
Tb1 O16 H16B 110.7 . . ?
H16A O16 H16B 103.5 . . ?
C30 O5 Co2 117.0(5) . . ?
C30 O5 Co1 119.0(5) . . ?
Co2 O5 Co1 98.5(2) . . ?
C30 O5 Tb1 119.8(4) . . ?
Co2 O5 Tb1 102.19(19) . . ?
Co1 O5 Tb1 96.15(18) . . ?
C1 O1 Co2 124.2(5) . . ?
Co2 O4 Tb1 107.0(2) . . ?
Co2 O4 Tb2 101.1(2) . . ?
Tb1 O4 Tb2 107.55(18) . . ?
Co2 O4 H4 113.4 . . ?
Tb1 O4 H4 113.4 . . ?
Tb2 O4 H4 113.4 . . ?
C9 O3 Co2 109.4(4) . . ?
C9 O3 Co1 114.5(5) . . ?
Co2 O3 Co1 100.9(2) . . ?
C9 O3 Tb2 128.9(4) . . ?
Co2 O3 Tb2 102.4(2) . . ?
Co1 O3 Tb2 96.83(19) . . ?
C20 O11 Co1 90.0(5) . . ?
C10 O7 Tb2 137.4(5) . . ?
C10 O6 Co2 127.3(6) . . ?
C20 O10 Co1 89.5(5) . . ?
C25 O12 Tb2 146.6(7) . . ?
C25 O14 Tb2 139.2(6) . 2_556 ?
C41 O21 Tb3 128.8(7) . . ?
C41 O21 H21 115.6 . . ?
Tb3 O21 H21 115.6 . . ?
C15 O8 Co1 125.2(6) . . ?
C15 O9 Tb2 139.3(6) . . ?
C7 N1 C8 120.8(7) . . ?
C7 N1 Co2 125.1(6) . . ?
C8 N1 Co2 113.4(5) . . ?
C36 O18 Tb3 93.7(6) . . ?
Tb2 O13 H13E 135.5(7) . . ?
Tb2 O13 H13D 100.7(6) . . ?
H13E O13 H13D 108.5(9) . . ?
C31 O19 Tb3 140.0(7) . . ?
C36 O17 Tb3 93.1(6) . . ?
O1 C1 C2 125.1(8) . . ?
O1 C1 C6 116.8(8) . . ?
C2 C1 C6 117.9(8) . . ?
O11 C20 O10 119.1(8) . . ?
O11 C20 C21 121.6(9) . . ?
O10 C20 C21 119.2(8) . . ?
O11 C20 Co1 59.6(4) . . ?
O10 C20 Co1 59.9(4) . . ?
C21 C20 Co1 170.8(6) . . ?
O7 C10 O6 125.8(8) . . ?
O7 C10 C11 120.2(9) . . ?
O6 C10 C11 113.9(9) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C9 C8 108.0(6) . . ?
O3 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C5 C6 C1 121.1(10) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
N1 C8 C9 104.4(6) . . ?
N1 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
N1 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C22 C21 C20 110.3(9) . . ?
C22 C21 C24 111.4(14) . . ?
C20 C21 C24 105.9(9) . . ?
C22 C21 C23 111.0(12) . . ?
C20 C21 C23 110.5(10) . . ?
C24 C21 C23 107.6(13) . . ?
O19 C31 O20 123.1(10) . . ?
O19 C31 C32 119.1(10) . . ?
O20 C31 C32 117.8(9) . . ?
N1 C7 C2 125.3(8) . . ?
N1 C7 H7 117.4 . . ?
C2 C7 H7 117.4 . . ?
O17 C36 O18 119.2(10) . . ?
O17 C36 C37 120.7(10) . . ?
O18 C36 C37 120.0(11) . . ?
O17 C36 Tb3 60.0(5) . . ?
O18 C36 Tb3 59.2(5) . . ?
C37 C36 Tb3 177.1(9) . . ?
O14 C25 O12 124.5(9) . . ?
O14 C25 C26 118.1(9) . . ?
O12 C25 C26 117.2(10) . . ?
O21 C41 H41A 109.5 . . ?
O21 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
O21 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 C2 C3 119.4(9) . . ?
C1 C2 C7 122.9(8) . . ?
C3 C2 C7 117.7(9) . . ?
O9 C15 O8 124.6(9) . . ?
O9 C15 C16 121.0(10) . . ?
O8 C15 C16 114.3(10) . . ?
C6 C5 C4 120.0(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C12 C11 C14 112.7(13) . . ?
C12 C11 C10 110.6(10) . . ?
C14 C11 C10 111.5(10) . . ?
C12 C11 C13 111.9(15) . . ?
C14 C11 C13 105.9(13) . . ?
C10 C11 C13 103.8(9) . . ?
C35 C32 C34 109.6(14) . . ?
C35 C32 C33 111.7(13) . . ?
C34 C32 C33 106.1(12) . . ?
C35 C32 C31 110.8(10) . . ?
C34 C32 C31 107.6(11) . . ?
C33 C32 C31 111.0(10) . . ?
C38 C37 C36 111.1(11) . . ?
C38 C37 C39 109.0(13) . . ?
C36 C37 C39 106.3(13) . . ?
C38 C37 C40 110.1(13) . . ?
C36 C37 C40 110.3(11) . . ?
C39 C37 C40 110.0(13) . . ?
C19 C16 C17 110.9(17) . . ?
C19 C16 C18 108.5(15) . . ?
C17 C16 C18 107.6(14) . . ?
C19 C16 C15 109.6(11) . . ?
C17 C16 C15 108.6(11) . . ?
C18 C16 C15 111.6(11) . . ?
C28A C26 C29A 116(3) . . ?
C28A C26 C25 116(2) . . ?
C29B C26 C25 111.3(17) . . ?
C29A C26 C25 108.9(17) . . ?
C29B C26 C27B 114(3) . . ?
C25 C26 C27B 109.8(13) . . ?
C29B C26 C28B 118(3) . . ?
C25 C26 C28B 107.3(14) . . ?
C27B C26 C28B 95.0(19) . . ?
C28A C26 C27A 108(3) . . ?
C29A C26 C27A 101(3) . . ?
C25 C26 C27A 105.0(14) . . ?
C3 C4 C5 118.5(11) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C3 C2 123.0(11) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C39 H39A 109.4 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 O23 H23 109.7 . . ?
C16 C19 H19A 109.4 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27A H27A 109.4 . . ?
C26 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26 C27A H27C 109.6 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.4 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26 C28A H28A 109.4 . . ?
C26 C28A H28B 109.4 . . ?
H28A C28A H28B 109.5 . . ?
C26 C28A H28C 109.6 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C28B H28D 109.6 . . ?
C26 C28B H28E 109.6 . . ?
H28D C28B H28E 109.4 . . ?
C26 C28B H28F 109.6 . . ?
H28D C28B H28F 109.4 . . ?
H28E C28B H28F 109.4 . . ?
C26 C29A H29A 110.8 . . ?
C26 C29A H29B 110.1 . . ?
H29A C29A H29B 108.2 . . ?
C26 C29A H29C 111.2 . . ?
H29A C29A H29C 108.1 . . ?
H29B C29A H29C 108.4 . . ?
C26 C29B H29D 109.8 . . ?
C26 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26 C29B H29F 109.1 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O23 C42 H42A 109.7 . . ?
O23 C42 H42B 109.2 . . ?
H42A C42 H42B 109.5 . . ?
O23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.779
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.124



####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 2061612'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_Complex6            
;
PROBLEM: Large Hirshfeld Difference C30      --C32      .       0.28 Ang.
RESPONSE: This is due to disorder of the t-butyl group.
;
_vrf_PLAT242_Complex6            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check 
         Low    'MainMol' Ueq as Compared to Neighbors of        C35 Check 
RESPONSE: This is due to presence of t-butyl groups. Such alerts sometime 
          occur when terminal t-butyl moiety are present. 
;
_vrf_PLAT342_Complex6            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03139 Ang.
RESPONSE: The mesurement was carried out on the best possible crystal. 
          Somewhat weak diffraction was noted. No possible improvement 
          was observed after repeated attempts.
;
_vrf_PLAT973_Complex6            
;
PROBLEM: Check Calcd Positive Resid. Density on       Ho2       1.88 eA-3
RESPONSE: This is likely due to imperfection in absorption correction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H136 Co7 Ho3 N4 O38'
_chemical_formula_sum            'C86 H136 Co7 Ho3 N4 O38'
_chemical_formula_weight         2741.30
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                   18.1767(11)
_cell_length_b                   38.392(2)
_cell_length_c                   18.6387(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.166(2)
_cell_angle_gamma                90
_cell_volume                     12358.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    100001
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.415
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7747
_reflns_number_total             12676
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         4.780
_refine_diff_density_min         -2.839
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12676
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+450.2981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2737
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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
Ho1 Ho 0.62859(4) 0.35666(2) 0.67804(3) 0.0611(2) Uani 1 1 d D . . . .
Ho2 Ho 0.5000 0.26511(3) 0.7500 0.0805(4) Uani 1 2 d DS T P . .
Co3 Co 0.5000 0.39894(6) 0.7500 0.0489(5) Uani 1 2 d S T P . .
Co2 Co 0.59964(10) 0.44323(5) 0.69130(9) 0.0540(4) Uani 1 1 d D . . . .
Co1 Co 0.46041(10) 0.39935(5) 0.58001(9) 0.0564(4) Uani 1 1 d D . . . .
Co4 Co 0.66480(13) 0.29281(5) 0.79694(11) 0.0698(6) Uani 1 1 d D . . . .
O16 O 0.6081(5) 0.4034(2) 0.7568(4) 0.054(2) Uani 1 1 d D . . . .
O15 O 0.4916(5) 0.4349(2) 0.6711(5) 0.0542(19) Uani 1 1 d D . . . .
O2 O 0.5856(5) 0.4110(2) 0.6094(4) 0.057(2) Uani 1 1 d . . . . .
O1 O 0.6022(5) 0.4737(2) 0.7713(5) 0.057(2) Uani 1 1 d . . . . .
O17 O 0.4970(5) 0.3654(2) 0.6694(5) 0.0538(19) Uani 1 1 d D . . . .
O7 O 0.4667(6) 0.3707(3) 0.4902(5) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.6911(5) 0.3401(3) 0.7983(5) 0.065(2) Uani 1 1 d . . . . .
O14 O 0.3423(6) 0.4019(3) 0.5709(6) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.7090(5) 0.4480(3) 0.7139(5) 0.064(2) Uani 1 1 d . . . . .
O9 O 0.7221(6) 0.3181(3) 0.6605(6) 0.075(3) Uani 1 1 d . . . . .
O19 O 0.5829(6) 0.3033(3) 0.8358(5) 0.070(3) Uani 1 1 d D . . . .
O6 O 0.7373(6) 0.3921(3) 0.6979(6) 0.077(3) Uani 1 1 d . . . . .
O10 O 0.7430(6) 0.2791(3) 0.7542(6) 0.079(3) Uani 1 1 d . . . . .
O18 O 0.5864(5) 0.2998(2) 0.7014(5) 0.064(2) Uani 1 1 d D . . . .
O13 O 0.3846(6) 0.4396(3) 0.5057(6) 0.076(3) Uani 1 1 d . . . . .
O8 O 0.5718(6) 0.3409(3) 0.5540(5) 0.074(3) Uani 1 1 d . . . . .
O3 O 0.6335(7) 0.2458(3) 0.7940(7) 0.088(3) Uani 1 1 d . . . . .
N1 N 0.5883(6) 0.4781(3) 0.6191(6) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.5223(8) 0.3493(4) 0.4949(8) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.7380(8) 0.2894(4) 0.8914(7) 0.082(4) Uani 1 1 d . . . . .
C1 C 0.6110(9) 0.5077(4) 0.7705(8) 0.070(4) Uani 1 1 d . . . . .
C7 C 0.5986(8) 0.5107(4) 0.6328(8) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.5969 0.5254 0.5926 0.081 Uiso 1 1 calc R . . . .
C24 C 0.7555(8) 0.4226(4) 0.7115(8) 0.068(3) Uani 1 1 d . . . . .
C8 C 0.5719(9) 0.4643(4) 0.5415(8) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.5954 0.4789 0.5122 0.080 Uiso 1 1 calc R . . . .
H8B H 0.5166 0.4632 0.5162 0.080 Uiso 1 1 calc R . . . .
C9 C 0.6070(8) 0.4280(4) 0.5508(8) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.5875 0.4150 0.5039 0.077 Uiso 1 1 calc R . . . .
H9B H 0.6629 0.4294 0.5640 0.077 Uiso 1 1 calc R . . . .
C34 C 0.7577(9) 0.2931(4) 0.6983(8) 0.072(4) Uani 1 1 d . . . . .
C29 C 0.3298(9) 0.4272(4) 0.5256(9) 0.071(4) Uani 1 1 d . . . . .
C20 C 0.5288(9) 0.3343(4) 0.4226(8) 0.073(4) Uani 1 1 d . . . . .
C6 C 0.6127(10) 0.5262(4) 0.7061(9) 0.080(4) Uani 1 1 d . . . . .
C10 C 0.6794(10) 0.2209(4) 0.8298(10) 0.081(4) Uani 1 1 d . . . . .
O11 O 0.5067(11) 0.2288(5) 0.6584(11) 0.144(6) Uani 1 1 d . . . . .
C16 C 0.7718(10) 0.2599(4) 0.9215(9) 0.077(4) Uani 1 1 d . . . . .
H16A H 0.8135 0.2609 0.9656 0.092 Uiso 1 1 calc R . . . .
C18 C 0.7610(10) 0.3458(4) 0.8539(9) 0.080(4) Uani 1 1 d . . . . .
H18A H 0.7663 0.3702 0.8679 0.096 Uiso 1 1 calc R . . . .
H18B H 0.8036 0.3394 0.8355 0.096 Uiso 1 1 calc R . . . .
C15 C 0.7462(10) 0.2269(4) 0.8883(9) 0.078(4) Uani 1 1 d . . . . .
C17 C 0.7625(10) 0.3238(4) 0.9209(8) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.8143 0.3231 0.9568 0.095 Uiso 1 1 calc R . . . .
H17B H 0.7274 0.3332 0.9461 0.095 Uiso 1 1 calc R . . . .
C25 C 0.8396(10) 0.4343(5) 0.7249(11) 0.093(5) Uani 1 1 d . . . . .
C35 C 0.8224(10) 0.2766(5) 0.6743(10) 0.086(5) Uani 1 1 d . . . . .
C2 C 0.6174(11) 0.5250(5) 0.8378(10) 0.096(5) Uani 1 1 d . . . . .
H2 H 0.6132 0.5130 0.8797 0.115 Uiso 1 1 calc R . . . .
C30 C 0.2492(11) 0.4425(5) 0.4984(11) 0.091(5) Uani 1 1 d . . . . .
C11 C 0.6620(12) 0.1863(5) 0.8032(11) 0.098(5) Uani 1 1 d . . . . .
H11 H 0.6179 0.1817 0.7628 0.118 Uiso 1 1 calc R . . . .
C14 C 0.7964(12) 0.1983(5) 0.9240(11) 0.099(5) Uani 1 1 d . . . . .
H14 H 0.8409 0.2019 0.9646 0.119 Uiso 1 1 calc R . . . .
C23 C 0.5168(13) 0.2949(5) 0.4251(12) 0.114(7) Uani 1 1 d . . . . .
H23A H 0.5556 0.2852 0.4679 0.170 Uiso 1 1 calc GR . . . .
H23B H 0.5207 0.2845 0.3796 0.170 Uiso 1 1 calc GR . . . .
H23C H 0.4664 0.2904 0.4294 0.170 Uiso 1 1 calc GR . . . .
C21 C 0.4704(16) 0.3473(7) 0.3541(12) 0.140(8) Uani 1 1 d . . . . .
H21A H 0.4196 0.3414 0.3557 0.209 Uiso 1 1 calc GR . . . .
H21B H 0.4786 0.3370 0.3104 0.209 Uiso 1 1 calc GR . . . .
H21C H 0.4747 0.3722 0.3516 0.209 Uiso 1 1 calc GR . . . .
C5 C 0.6214(13) 0.5622(6) 0.7096(13) 0.115(7) Uani 1 1 d . . . . .
H5 H 0.6187 0.5747 0.6661 0.138 Uiso 1 1 calc R . . . .
C22 C 0.6111(13) 0.3394(6) 0.4202(13) 0.126(8) Uani 1 1 d . . . . .
H22A H 0.6217 0.3639 0.4191 0.190 Uiso 1 1 calc GR . . . .
H22B H 0.6165 0.3285 0.3758 0.190 Uiso 1 1 calc GR . . . .
H22C H 0.6470 0.3291 0.4642 0.190 Uiso 1 1 calc GR . . . .
O12 O 0.4314(16) 0.2492(7) 0.5527(15) 0.207(9) Uani 1 1 d . . . . .
C12 C 0.7111(16) 0.1592(7) 0.8377(15) 0.131(8) Uani 1 1 d . . . . .
H12 H 0.6992 0.1364 0.8209 0.157 Uiso 1 1 calc R . . . .
C13 C 0.7753(14) 0.1657(6) 0.8950(13) 0.114(7) Uani 1 1 d . . . . .
H13 H 0.8074 0.1471 0.9163 0.137 Uiso 1 1 calc R . . . .
C36 C 0.7875(15) 0.2678(5) 0.5968(11) 0.139(8) Uani 1 1 d . . . . .
H36A H 0.7626 0.2455 0.5931 0.208 Uiso 1 1 calc GR . . . .
H36B H 0.8266 0.2667 0.5721 0.208 Uiso 1 1 calc GR . . . .
H36C H 0.7499 0.2852 0.5729 0.208 Uiso 1 1 calc GR . . . .
C3 C 0.6302(15) 0.5608(7) 0.8412(15) 0.132(8) Uani 1 1 d . . . . .
H3 H 0.6363 0.5723 0.8865 0.158 Uiso 1 1 calc R . . . .
C39 C 0.485(2) 0.2289(9) 0.597(2) 0.153(10) Uani 1 1 d . . . . .
C28 C 0.8920(16) 0.4107(8) 0.7840(17) 0.167(11) Uani 1 1 d . . . . .
H28A H 0.8910 0.3877 0.7637 0.250 Uiso 1 1 calc GR . . . .
H28B H 0.8744 0.4100 0.8274 0.250 Uiso 1 1 calc GR . . . .
H28C H 0.9440 0.4196 0.7983 0.250 Uiso 1 1 calc GR . . . .
C27 C 0.8542(14) 0.4703(7) 0.7524(17) 0.154(10) Uani 1 1 d . . . . .
H27A H 0.8240 0.4860 0.7144 0.230 Uiso 1 1 calc GR . . . .
H27B H 0.9082 0.4756 0.7632 0.230 Uiso 1 1 calc GR . . . .
H27C H 0.8398 0.4729 0.7975 0.230 Uiso 1 1 calc GR . . . .
C4 C 0.6343(15) 0.5799(7) 0.7789(15) 0.136(8) Uani 1 1 d . . . . .
H4 H 0.6452 0.6036 0.7829 0.163 Uiso 1 1 calc R . . . .
C40 C 0.5100(17) 0.1978(8) 0.5495(17) 0.139(9) Uani 1 1 d . . . . .
C41 C 0.4777(17) 0.2009(8) 0.4656(16) 0.157(10) Uani 1 1 d . . . . .
H41A H 0.4221 0.2005 0.4509 0.235 Uiso 1 1 calc GR . . . .
H41B H 0.4957 0.1818 0.4423 0.235 Uiso 1 1 calc GR . . . .
H41C H 0.4944 0.2225 0.4497 0.235 Uiso 1 1 calc GR . . . .
C31 C 0.1921(15) 0.4158(7) 0.4640(16) 0.158(10) Uani 1 1 d . . . . .
H31A H 0.1910 0.4121 0.4127 0.236 Uiso 1 1 calc GR . . . .
H31B H 0.1419 0.4232 0.4648 0.236 Uiso 1 1 calc GR . . . .
H31C H 0.2058 0.3944 0.4917 0.236 Uiso 1 1 calc GR . . . .
C33 C 0.2246(16) 0.4531(8) 0.5696(16) 0.158(10) Uani 1 1 d . . . . .
H33A H 0.2487 0.4377 0.6108 0.237 Uiso 1 1 calc GR . . . .
H33B H 0.1694 0.4516 0.5574 0.237 Uiso 1 1 calc GR . . . .
H33C H 0.2410 0.4766 0.5840 0.237 Uiso 1 1 calc GR . . . .
C38 C 0.8654(17) 0.2498(8) 0.7267(17) 0.170(11) Uani 1 1 d . . . . .
H38A H 0.8331 0.2297 0.7234 0.255 Uiso 1 1 calc GR . . . .
H38B H 0.8807 0.2587 0.7773 0.255 Uiso 1 1 calc GR . . . .
H38C H 0.9106 0.2433 0.7136 0.255 Uiso 1 1 calc GR . . . .
C26 C 0.8554(16) 0.4301(8) 0.6512(16) 0.163(10) Uani 1 1 d . . . . .
H26A H 0.8514 0.4060 0.6372 0.245 Uiso 1 1 calc GR . . . .
H26B H 0.9065 0.4384 0.6561 0.245 Uiso 1 1 calc GR . . . .
H26C H 0.8182 0.4433 0.6130 0.245 Uiso 1 1 calc GR . . . .
C32 C 0.2452(18) 0.4762(8) 0.4599(19) 0.184(12) Uani 1 1 d . . . . .
H32A H 0.1938 0.4855 0.4483 0.277 Uiso 1 1 calc GR . . . .
H32B H 0.2579 0.4730 0.4141 0.277 Uiso 1 1 calc GR . . . .
H32C H 0.2814 0.4921 0.4923 0.277 Uiso 1 1 calc GR . . . .
C42 C 0.488(2) 0.1637(9) 0.581(2) 0.199(14) Uani 1 1 d . . . . .
H42A H 0.4323 0.1622 0.5685 0.299 Uiso 1 1 calc GR . . . .
H42B H 0.5103 0.1634 0.6353 0.299 Uiso 1 1 calc GR . . . .
H42C H 0.5065 0.1441 0.5600 0.299 Uiso 1 1 calc GR . . . .
C43 C 0.600(2) 0.1990(10) 0.576(2) 0.207(15) Uani 1 1 d . . . . .
H43A H 0.6189 0.1864 0.5407 0.311 Uiso 1 1 calc GR . . . .
H43B H 0.6199 0.1886 0.6249 0.311 Uiso 1 1 calc GR . . . .
H43C H 0.6169 0.2228 0.5781 0.311 Uiso 1 1 calc GR . . . .
C37 C 0.8798(19) 0.3054(9) 0.677(2) 0.200(14) Uani 1 1 d . . . . .
H37A H 0.9192 0.2970 0.6570 0.300 Uiso 1 1 calc GR . . . .
H37B H 0.9032 0.3126 0.7284 0.300 Uiso 1 1 calc GR . . . .
H37C H 0.8535 0.3247 0.6475 0.300 Uiso 1 1 calc GR . . . .
H16 H 0.642(5) 0.4087(17) 0.795(3) 0.050 Uiso 1 1 d D . . . .
H15 H 0.472(5) 0.4535(14) 0.671(4) 0.050 Uiso 1 1 d D . . . .
H17 H 0.494(3) 0.3457(11) 0.682(7) 0.050 Uiso 1 1 d D . . . .
H19 H 0.596(3) 0.2940(13) 0.8761(14) 0.050 Uiso 1 1 d D . . . .
H18 H 0.592(5) 0.2837(18) 0.676(3) 0.050 Uiso 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
Ho1 Co3 3.4427(12) . ?
Ho1 Co2 3.3859(19) . ?
Ho1 Co1 3.4478(19) . ?
Ho1 Co4 3.232(2) . ?
Ho1 O16 2.420(8) . ?
Ho1 O2 2.445(8) . ?
Ho1 O17 2.370(8) . ?
Ho1 O4 2.265(9) . ?
Ho1 O9 2.352(9) . ?
Ho1 O6 2.331(11) . ?
Ho1 O18 2.399(10) . ?
Ho1 O8 2.299(10) . ?
Ho1 H17 2.51(4) . ?
Ho2 Co4 3.039(2) 2_656 ?
Ho2 Co4 3.039(2) . ?
Ho2 O19 2.340(11) 2_656 ?
Ho2 O19 2.340(11) . ?
Ho2 O18 2.438(10) 2_656 ?
Ho2 O18 2.438(10) . ?
Ho2 O3 2.422(11) 2_656 ?
Ho2 O3 2.422(11) . ?
Ho2 O11 2.237(17) 2_656 ?
Ho2 O11 2.237(17) . ?
Co3 Ho1 3.4428(12) 2_656 ?
Co3 Co2 2.933(2) . ?
Co3 Co2 2.933(2) 2_656 ?
Co3 O16 1.938(8) . ?
Co3 O16 1.938(8) 2_656 ?
Co3 O15 1.988(9) 2_656 ?
Co3 O15 1.988(9) . ?
Co3 O17 1.968(9) . ?
Co3 O17 1.968(9) 2_656 ?
Co2 O16 1.931(9) . ?
Co2 O15 1.909(9) . ?
Co2 O2 1.919(9) . ?
Co2 O1 1.885(9) . ?
Co2 O5 1.908(9) . ?
Co2 N1 1.863(11) . ?
Co1 O15 2.113(8) . ?
Co1 O2 2.214(9) . ?
Co1 O17 2.057(8) . ?
Co1 O7 2.036(9) . ?
Co1 O14 2.103(10) . ?
Co1 O13 2.240(10) . ?
Co1 C29 2.511(15) . ?
Co4 O4 1.877(10) . ?
Co4 O19 1.891(9) . ?
Co4 O10 1.907(10) . ?
Co4 O18 1.922(10) . ?
Co4 O3 1.888(12) . ?
Co4 N2 1.851(14) . ?
O16 H16 0.81(2) . ?
O15 H15 0.80(2) . ?
O2 C9 1.426(14) . ?
O1 C1 1.313(17) . ?
O17 H17 0.80(2) . ?
O7 C19 1.284(16) . ?
O4 C18 1.384(18) . ?
O14 C29 1.260(17) . ?
O5 C24 1.302(17) . ?
O9 C34 1.246(17) . ?
O19 H19 0.80(2) . ?
O6 C24 1.222(18) . ?
O10 C34 1.272(17) . ?
O18 H18 0.81(2) . ?
O13 C29 1.260(17) . ?
O8 C19 1.229(16) . ?
O3 C10 1.307(18) . ?
N1 C7 1.280(17) . ?
N1 C8 1.482(16) . ?
C19 C20 1.505(18) . ?
N2 C16 1.326(19) . ?
N2 C17 1.45(2) . ?
C1 C6 1.40(2) . ?
C1 C2 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.44(2) . ?
C24 C25 1.54(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C34 C35 1.52(2) . ?
C29 C30 1.51(2) . ?
C20 C23 1.53(2) . ?
C20 C21 1.47(3) . ?
C20 C22 1.52(2) . ?
C6 C5 1.39(3) . ?
C10 C15 1.38(2) . ?
C10 C11 1.42(2) . ?
O11 C39 1.09(3) . ?
C16 H16A 0.9300 . ?
C16 C15 1.42(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.50(2) . ?
C15 C14 1.45(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C25 C28 1.51(3) . ?
C25 C27 1.47(3) . ?
C25 C26 1.50(3) . ?
C35 C36 1.43(2) . ?
C35 C38 1.47(3) . ?
C35 C37 1.51(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(3) . ?
C30 C31 1.46(3) . ?
C30 C33 1.58(3) . ?
C30 C32 1.47(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.37(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.41(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O12 C39 1.32(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.34(3) . ?
C13 H13 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.39(3) . ?
C39 C40 1.63(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 H4 0.9300 . ?
C40 C41 1.49(3) . ?
C40 C42 1.54(4) . ?
C40 C43 1.56(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
Co3 Ho1 Co1 52.03(3) . . ?
Co3 Ho1 H17 44(2) . . ?
Co2 Ho1 Co3 50.87(4) . . ?
Co2 Ho1 Co1 55.93(4) . . ?
Co2 Ho1 H17 89.3(12) . . ?
Co1 Ho1 H17 52.0(13) . . ?
Co4 Ho1 Co3 96.22(4) . . ?
Co4 Ho1 Co2 134.23(5) . . ?
Co4 Ho1 Co1 132.95(5) . . ?
Co4 Ho1 H17 80.9(13) . . ?
O16 Ho1 Co3 33.1(2) . . ?
O16 Ho1 Co2 34.0(2) . . ?
O16 Ho1 Co1 72.0(2) . . ?
O16 Ho1 Co4 100.6(2) . . ?
O16 Ho1 O2 66.4(3) . . ?
O16 Ho1 H17 77(2) . . ?
O2 Ho1 Co3 69.90(18) . . ?
O2 Ho1 Co2 33.8(2) . . ?
O2 Ho1 Co1 39.7(2) . . ?
O2 Ho1 Co4 165.86(18) . . ?
O2 Ho1 H17 90.3(9) . . ?
O17 Ho1 Co3 33.6(2) . . ?
O17 Ho1 Co2 72.0(2) . . ?
O17 Ho1 Co1 35.7(2) . . ?
O17 Ho1 Co4 98.0(2) . . ?
O17 Ho1 O16 66.1(3) . . ?
O17 Ho1 O2 72.1(3) . . ?
O17 Ho1 O18 76.5(3) . . ?
O17 Ho1 H17 18.6(6) . . ?
O4 Ho1 Co3 86.5(2) . . ?
O4 Ho1 Co2 104.1(2) . . ?
O4 Ho1 Co1 138.2(2) . . ?
O4 Ho1 Co4 34.6(3) . . ?
O4 Ho1 O16 74.5(3) . . ?
O4 Ho1 O2 137.5(3) . . ?
O4 Ho1 O17 106.9(3) . . ?
O4 Ho1 O9 78.5(3) . . ?
O4 Ho1 O6 82.4(4) . . ?
O4 Ho1 O18 69.9(3) . . ?
O4 Ho1 O8 148.3(4) . . ?
O4 Ho1 H17 97(2) . . ?
O9 Ho1 Co3 163.4(2) . . ?
O9 Ho1 Co2 139.8(3) . . ?
O9 Ho1 Co1 141.7(3) . . ?
O9 Ho1 Co4 67.4(2) . . ?
O9 Ho1 O16 143.7(3) . . ?
O9 Ho1 O2 126.3(3) . . ?
O9 Ho1 O17 146.8(4) . . ?
O9 Ho1 O18 74.8(3) . . ?
O9 Ho1 H17 130.7(14) . . ?
O6 Ho1 Co3 107.9(2) . . ?
O6 Ho1 Co2 63.8(3) . . ?
O6 Ho1 Co1 112.0(3) . . ?
O6 Ho1 Co4 110.6(3) . . ?
O6 Ho1 O16 75.7(3) . . ?
O6 Ho1 O2 72.6(3) . . ?
O6 Ho1 O17 135.7(3) . . ?
O6 Ho1 O9 77.1(4) . . ?
O6 Ho1 O18 143.7(3) . . ?
O6 Ho1 H17 151.6(19) . . ?
O18 Ho1 Co3 93.7(2) . . ?
O18 Ho1 Co2 144.5(2) . . ?
O18 Ho1 Co1 104.3(2) . . ?
O18 Ho1 Co4 36.3(2) . . ?
O18 Ho1 O16 116.6(3) . . ?
O18 Ho1 O2 143.5(3) . . ?
O18 Ho1 H17 58.0(7) . . ?
O8 Ho1 Co3 111.7(2) . . ?
O8 Ho1 Co2 107.5(3) . . ?
O8 Ho1 Co1 63.0(2) . . ?
O8 Ho1 Co4 115.0(3) . . ?
O8 Ho1 O16 134.4(3) . . ?
O8 Ho1 O2 74.2(3) . . ?
O8 Ho1 O17 80.9(3) . . ?
O8 Ho1 O9 79.2(4) . . ?
O8 Ho1 O6 113.9(4) . . ?
O8 Ho1 O18 82.8(4) . . ?
O8 Ho1 H17 81(3) . . ?
Co4 Ho2 Co4 139.03(8) . 2_656 ?
O19 Ho2 Co4 38.5(2) 2_656 2_656 ?
O19 Ho2 Co4 110.1(2) . 2_656 ?
O19 Ho2 Co4 110.1(2) 2_656 . ?
O19 Ho2 Co4 38.5(2) . . ?
O19 Ho2 O19 102.4(5) 2_656 . ?
O19 Ho2 O18 75.9(3) 2_656 . ?
O19 Ho2 O18 75.8(3) . 2_656 ?
O19 Ho2 O18 63.9(3) 2_656 2_656 ?
O19 Ho2 O18 63.9(3) . . ?
O19 Ho2 O3 66.2(4) 2_656 2_656 ?
O19 Ho2 O3 66.2(4) . . ?
O19 Ho2 O3 141.9(4) . 2_656 ?
O19 Ho2 O3 141.9(4) 2_656 . ?
O18 Ho2 Co4 39.2(2) . . ?
O18 Ho2 Co4 113.1(2) . 2_656 ?
O18 Ho2 Co4 39.2(2) 2_656 2_656 ?
O18 Ho2 Co4 113.1(2) 2_656 . ?
O18 Ho2 O18 113.8(4) . 2_656 ?
O3 Ho2 Co4 176.3(3) 2_656 . ?
O3 Ho2 Co4 176.3(3) . 2_656 ?
O3 Ho2 Co4 38.4(3) 2_656 2_656 ?
O3 Ho2 Co4 38.4(3) . . ?
O3 Ho2 O18 66.4(3) 2_656 2_656 ?
O3 Ho2 O18 66.4(3) . . ?
O3 Ho2 O18 137.2(4) . 2_656 ?
O3 Ho2 O18 137.2(4) 2_656 . ?
O3 Ho2 O3 144.4(6) 2_656 . ?
O11 Ho2 Co4 98.9(5) 2_656 2_656 ?
O11 Ho2 Co4 98.9(5) . . ?
O11 Ho2 Co4 106.4(5) 2_656 . ?
O11 Ho2 Co4 106.4(5) . 2_656 ?
O11 Ho2 O19 137.3(5) 2_656 2_656 ?
O11 Ho2 O19 92.6(6) . 2_656 ?
O11 Ho2 O19 137.3(5) . . ?
O11 Ho2 O19 92.6(6) 2_656 . ?
O11 Ho2 O18 145.0(5) . 2_656 ?
O11 Ho2 O18 145.0(5) 2_656 . ?
O11 Ho2 O18 82.0(5) 2_656 2_656 ?
O11 Ho2 O18 82.0(6) . . ?
O11 Ho2 O3 80.7(6) . 2_656 ?
O11 Ho2 O3 77.3(6) 2_656 2_656 ?
O11 Ho2 O3 77.3(6) . . ?
O11 Ho2 O3 80.7(5) 2_656 . ?
O11 Ho2 O11 103.0(11) . 2_656 ?
Ho1 Co3 Ho1 123.73(7) . 2_656 ?
Co2 Co3 Ho1 63.56(4) . . ?
Co2 Co3 Ho1 172.66(8) 2_656 . ?
Co2 Co3 Ho1 63.56(4) 2_656 2_656 ?
Co2 Co3 Ho1 172.66(8) . 2_656 ?
Co2 Co3 Co2 109.15(10) 2_656 . ?
O16 Co3 Ho1 43.0(2) 2_656 2_656 ?
O16 Co3 Ho1 144.6(3) . 2_656 ?
O16 Co3 Ho1 43.0(2) . . ?
O16 Co3 Ho1 144.6(3) 2_656 . ?
O16 Co3 Co2 40.6(3) 2_656 2_656 ?
O16 Co3 Co2 131.0(3) . 2_656 ?
O16 Co3 Co2 131.0(3) 2_656 . ?
O16 Co3 Co2 40.6(3) . . ?
O16 Co3 O16 169.8(5) 2_656 . ?
O16 Co3 O15 92.7(3) 2_656 . ?
O16 Co3 O15 80.2(3) . . ?
O16 Co3 O15 80.2(3) 2_656 2_656 ?
O16 Co3 O15 92.7(3) . 2_656 ?
O16 Co3 O17 102.9(4) . 2_656 ?
O16 Co3 O17 83.9(3) 2_656 2_656 ?
O16 Co3 O17 102.9(4) 2_656 . ?
O16 Co3 O17 83.9(3) . . ?
O15 Co3 Ho1 135.3(2) 2_656 . ?
O15 Co3 Ho1 86.8(2) 2_656 2_656 ?
O15 Co3 Ho1 135.3(2) . 2_656 ?
O15 Co3 Ho1 86.8(2) . . ?
O15 Co3 Co2 87.7(2) 2_656 . ?
O15 Co3 Co2 40.2(2) . . ?
O15 Co3 Co2 40.2(2) 2_656 2_656 ?
O15 Co3 Co2 87.7(2) . 2_656 ?
O15 Co3 O15 92.0(5) 2_656 . ?
O17 Co3 Ho1 41.7(2) . . ?
O17 Co3 Ho1 97.4(3) . 2_656 ?
O17 Co3 Ho1 41.7(2) 2_656 2_656 ?
O17 Co3 Ho1 97.4(3) 2_656 . ?
O17 Co3 Co2 88.2(2) . . ?
O17 Co3 Co2 142.3(2) 2_656 . ?
O17 Co3 Co2 88.2(2) 2_656 2_656 ?
O17 Co3 Co2 142.3(2) . 2_656 ?
O17 Co3 O15 85.0(3) 2_656 2_656 ?
O17 Co3 O15 175.8(3) 2_656 . ?
O17 Co3 O15 175.8(4) . 2_656 ?
O17 Co3 O15 85.0(3) . . ?
O17 Co3 O17 98.1(5) . 2_656 ?
Co3 Co2 Ho1 65.57(5) . . ?
O16 Co2 Ho1 44.4(2) . . ?
O16 Co2 Co3 40.8(2) . . ?
O15 Co2 Ho1 89.7(3) . . ?
O15 Co2 Co3 42.2(3) . . ?
O15 Co2 O16 82.4(4) . . ?
O15 Co2 O2 82.1(4) . . ?
O2 Co2 Ho1 45.1(2) . . ?
O2 Co2 Co3 88.8(2) . . ?
O2 Co2 O16 87.5(3) . . ?
O1 Co2 Ho1 134.6(3) . . ?
O1 Co2 Co3 86.1(3) . . ?
O1 Co2 O16 90.9(4) . . ?
O1 Co2 O15 91.8(4) . . ?
O1 Co2 O2 173.8(4) . . ?
O1 Co2 O5 89.9(4) . . ?
O5 Co2 Ho1 86.3(3) . . ?
O5 Co2 Co3 134.1(3) . . ?
O5 Co2 O16 93.7(4) . . ?
O5 Co2 O15 175.7(4) . . ?
O5 Co2 O2 96.3(4) . . ?
N1 Co2 Ho1 129.6(3) . . ?
N1 Co2 Co3 138.0(3) . . ?
N1 Co2 O16 173.6(4) . . ?
N1 Co2 O15 95.9(4) . . ?
N1 Co2 O2 86.1(4) . . ?
N1 Co2 O1 95.4(4) . . ?
N1 Co2 O5 87.9(4) . . ?
O15 Co1 Ho1 84.8(2) . . ?
O15 Co1 O2 70.9(3) . . ?
O15 Co1 O13 90.6(4) . . ?
O15 Co1 C29 91.8(4) . . ?
O2 Co1 Ho1 44.9(2) . . ?
O2 Co1 O13 113.6(3) . . ?
O2 Co1 C29 141.6(4) . . ?
O17 Co1 Ho1 42.2(2) . . ?
O17 Co1 O15 79.7(3) . . ?
O17 Co1 O2 83.1(3) . . ?
O17 Co1 O14 99.2(4) . . ?
O17 Co1 O13 157.0(4) . . ?
O17 Co1 C29 128.6(4) . . ?
O7 Co1 Ho1 84.9(3) . . ?
O7 Co1 O15 160.1(4) . . ?
O7 Co1 O2 89.8(4) . . ?
O7 Co1 O17 103.6(4) . . ?
O7 Co1 O14 106.0(4) . . ?
O7 Co1 O13 92.6(4) . . ?
O7 Co1 C29 100.7(5) . . ?
O14 Co1 Ho1 141.2(3) . . ?
O14 Co1 O15 92.6(4) . . ?
O14 Co1 O2 162.8(4) . . ?
O14 Co1 O13 60.1(4) . . ?
O14 Co1 C29 30.1(4) . . ?
O13 Co1 Ho1 158.2(3) . . ?
O13 Co1 C29 30.1(4) . . ?
C29 Co1 Ho1 170.7(4) . . ?
Ho2 Co4 Ho1 95.52(6) . . ?
O4 Co4 Ho1 43.2(3) . . ?
O4 Co4 Ho2 124.5(3) . . ?
O4 Co4 O19 90.9(4) . . ?
O4 Co4 O10 93.0(4) . . ?
O4 Co4 O18 89.4(4) . . ?
O4 Co4 O3 177.3(5) . . ?
O19 Co4 Ho1 94.8(3) . . ?
O19 Co4 Ho2 50.3(3) . . ?
O19 Co4 O10 175.6(5) . . ?
O19 Co4 O18 83.1(4) . . ?
O10 Co4 Ho1 86.7(3) . . ?
O10 Co4 Ho2 125.4(4) . . ?
O10 Co4 O18 94.9(4) . . ?
O18 Co4 Ho1 47.6(3) . . ?
O18 Co4 Ho2 53.3(3) . . ?
O3 Co4 Ho1 135.3(4) . . ?
O3 Co4 Ho2 52.8(3) . . ?
O3 Co4 O19 87.0(5) . . ?
O3 Co4 O10 89.0(5) . . ?
O3 Co4 O18 88.7(5) . . ?
N2 Co4 Ho1 129.6(5) . . ?
N2 Co4 Ho2 127.0(4) . . ?
N2 Co4 O4 87.2(5) . . ?
N2 Co4 O19 94.0(5) . . ?
N2 Co4 O10 88.2(5) . . ?
N2 Co4 O18 175.5(5) . . ?
N2 Co4 O3 94.6(6) . . ?
Ho1 O16 H16 120(8) . . ?
Co3 O16 Ho1 103.8(4) . . ?
Co3 O16 H16 123(8) . . ?
Co2 O16 Ho1 101.6(3) . . ?
Co2 O16 Co3 98.6(4) . . ?
Co2 O16 H16 105(4) . . ?
Co3 O15 Co1 94.9(4) . . ?
Co3 O15 H15 123(8) . . ?
Co2 O15 Co3 97.6(4) . . ?
Co2 O15 Co1 105.6(4) . . ?
Co2 O15 H15 107(8) . . ?
Co1 O15 H15 125(4) . . ?
Co2 O2 Ho1 101.1(3) . . ?
Co2 O2 Co1 101.5(3) . . ?
Co1 O2 Ho1 95.3(3) . . ?
C9 O2 Ho1 132.2(7) . . ?
C9 O2 Co2 108.4(8) . . ?
C9 O2 Co1 114.0(7) . . ?
C1 O1 Co2 125.5(8) . . ?
Ho1 O17 H17 91(3) . . ?
Co3 O17 Ho1 104.7(4) . . ?
Co3 O17 Co1 97.3(4) . . ?
Co3 O17 H17 112(9) . . ?
Co1 O17 Ho1 102.1(3) . . ?
Co1 O17 H17 144(9) . . ?
C19 O7 Co1 122.3(9) . . ?
Co4 O4 Ho1 102.2(4) . . ?
C18 O4 Ho1 139.2(9) . . ?
C18 O4 Co4 109.4(9) . . ?
C29 O14 Co1 93.2(9) . . ?
C24 O5 Co2 124.3(9) . . ?
C34 O9 Ho1 132.6(9) . . ?
Ho2 O19 H19 108(4) . . ?
Co4 O19 Ho2 91.2(4) . . ?
Co4 O19 H19 103(4) . . ?
C24 O6 Ho1 138.9(9) . . ?
C34 O10 Co4 126.8(10) . . ?
Ho1 O18 Ho2 147.5(4) . . ?
Ho1 O18 H18 119(9) . . ?
Ho2 O18 H18 91(9) . . ?
Co4 O18 Ho1 96.2(4) . . ?
Co4 O18 Ho2 87.5(3) . . ?
Co4 O18 H18 104(4) . . ?
C29 O13 Co1 87.0(9) . . ?
C19 O8 Ho1 143.8(9) . . ?
Co4 O3 Ho2 88.8(4) . . ?
C10 O3 Ho2 144.0(11) . . ?
C10 O3 Co4 123.1(12) . . ?
C7 N1 Co2 125.7(9) . . ?
C7 N1 C8 121.2(11) . . ?
C8 N1 Co2 113.0(9) . . ?
O7 C19 C20 117.7(13) . . ?
O8 C19 O7 124.7(12) . . ?
O8 C19 C20 117.5(13) . . ?
C16 N2 Co4 124.3(12) . . ?
C16 N2 C17 124.9(14) . . ?
C17 N2 Co4 110.0(10) . . ?
O1 C1 C6 123.1(14) . . ?
O1 C1 C2 116.1(14) . . ?
C2 C1 C6 120.7(16) . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C6 124.4(13) . . ?
C6 C7 H7 117.8 . . ?
O5 C24 C25 113.6(14) . . ?
O6 C24 O5 126.0(13) . . ?
O6 C24 C25 120.3(14) . . ?
N1 C8 H8A 110.6 . . ?
N1 C8 H8B 110.6 . . ?
N1 C8 C9 105.6(11) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
O2 C9 C8 107.5(10) . . ?
O2 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O9 C34 O10 125.7(13) . . ?
O9 C34 C35 117.9(13) . . ?
O10 C34 C35 116.3(14) . . ?
O14 C29 Co1 56.7(7) . . ?
O14 C29 C30 118.5(14) . . ?
O13 C29 Co1 62.9(8) . . ?
O13 C29 O14 119.7(14) . . ?
O13 C29 C30 121.8(15) . . ?
C30 C29 Co1 175.0(12) . . ?
C19 C20 C23 107.4(13) . . ?
C19 C20 C22 109.2(14) . . ?
C21 C20 C19 114.1(14) . . ?
C21 C20 C23 107.0(17) . . ?
C21 C20 C22 112.4(17) . . ?
C22 C20 C23 106.3(15) . . ?
C1 C6 C7 124.0(15) . . ?
C5 C6 C1 119.7(17) . . ?
C5 C6 C7 116.1(16) . . ?
O3 C10 C15 123.1(16) . . ?
O3 C10 C11 118.1(17) . . ?
C15 C10 C11 118.7(16) . . ?
C39 O11 Ho2 136(3) . . ?
N2 C16 H16A 119.0 . . ?
N2 C16 C15 122.0(16) . . ?
C15 C16 H16A 119.0 . . ?
O4 C18 H18A 110.1 . . ?
O4 C18 H18B 110.1 . . ?
O4 C18 C17 108.0(14) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
C10 C15 C16 125.7(15) . . ?
C10 C15 C14 120.6(17) . . ?
C16 C15 C14 113.7(16) . . ?
N2 C17 C18 105.8(13) . . ?
N2 C17 H17A 110.6 . . ?
N2 C17 H17B 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C28 C25 C24 108.3(17) . . ?
C27 C25 C24 113.1(17) . . ?
C27 C25 C28 108(2) . . ?
C27 C25 C26 111(2) . . ?
C26 C25 C24 106.6(17) . . ?
C26 C25 C28 110(2) . . ?
C36 C35 C34 104.9(16) . . ?
C36 C35 C38 119(2) . . ?
C36 C35 C37 107(2) . . ?
C38 C35 C34 113.5(17) . . ?
C38 C35 C37 106(2) . . ?
C37 C35 C34 105.9(18) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(19) . . ?
C3 C2 H2 120.7 . . ?
C29 C30 C33 108.5(16) . . ?
C31 C30 C29 110.9(17) . . ?
C31 C30 C33 102(2) . . ?
C31 C30 C32 119(2) . . ?
C32 C30 C29 113.6(19) . . ?
C32 C30 C33 101(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 120.1 . . ?
C15 C14 H14 121.6 . . ?
C13 C14 C15 117(2) . . ?
C13 C14 H14 121.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120(2) . . ?
C4 C5 H5 119.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120(3) . . ?
C13 C12 H12 119.9 . . ?
C14 C13 H13 118.2 . . ?
C12 C13 C14 124(2) . . ?
C12 C13 H13 118.2 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122(2) . . ?
C4 C3 H3 118.9 . . ?
O11 C39 O12 128(4) . . ?
O11 C39 C40 120(3) . . ?
O12 C39 C40 112(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 H4 120.9 . . ?
C41 C40 C39 115(3) . . ?
C41 C40 C42 114(3) . . ?
C41 C40 C43 111(3) . . ?
C42 C40 C39 105(2) . . ?
C42 C40 C43 106(3) . . ?
C43 C40 C39 104(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.208 1395.4 65.7 ?
2 0.500 0.000 -0.536 1395.4 65.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
