# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1489635'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Co2 Ho2 N2 O20'
_chemical_formula_weight         1410.86

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9560(5)
_cell_length_b                   11.2392(4)
_cell_length_c                   12.1874(4)
_cell_angle_alpha                104.953(3)
_cell_angle_beta                 90.779(3)
_cell_angle_gamma                93.973(3)
_cell_volume                     1445.65(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3980
_cell_measurement_theta_min      3.7229
_cell_measurement_theta_max      28.8897

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    3.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            15670
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6221
_reflns_number_gt                4986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_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)+(0.0324P)²+2.3610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6221
_refine_ls_number_parameters     343
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_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
C12 C 0.7865(5) -0.1542(5) 0.2225(5) 0.0374(13) Uani 1 1 d . . . . .
C11 C 1.1026(5) -0.3430(5) 0.3512(5) 0.0339(12) Uani 1 1 d . . . . .
C13 C 0.6774(5) 0.2034(5) 0.3702(4) 0.0339(13) Uani 1 1 d . . . . .
C84 C 1.2667(6) -0.1107(8) 0.2038(5) 0.065(2) Uani 1 1 d . . . . .
H84A H 1.2922 -0.1942 0.1807 0.078 Uiso 1 1 calc R U . . .
H84B H 1.3183 -0.0604 0.1664 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8660(5) -0.2061(5) 0.4475(5) 0.0397(14) Uani 1 1 d . . . . .
H15A H 0.8333 -0.1846 0.5221 0.060 Uiso 1 1 calc R U . . .
H15B H 0.8007 -0.2168 0.3916 0.060 Uiso 1 1 calc R U . . .
H15C H 0.9055 -0.2817 0.4367 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6867(6) -0.2352(6) 0.1421(6) 0.0543(18) Uani 1 1 d D . . . .
C21 C 1.1313(7) -0.4776(6) 0.3041(6) 0.0537(18) Uani 1 1 d D . . . .
C23 C 0.5759(5) 0.2707(6) 0.3359(5) 0.0390(14) Uani 1 1 d . . . . .
C74 C 1.2869(6) -0.0650(9) 0.3236(5) 0.071(2) Uani 1 1 d . . . . .
H74A H 1.3454 -0.1143 0.3486 0.086 Uiso 1 1 calc R U . . .
H74B H 1.3233 0.0192 0.3398 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5095(7) 0.1880(9) 0.2300(7) 0.086(3) Uani 1 1 d . . . . .
H33A H 0.4443 0.2304 0.2074 0.129 Uiso 1 1 calc R U . . .
H33B H 0.5660 0.1682 0.1696 0.129 Uiso 1 1 calc R U . . .
H33C H 0.4762 0.1134 0.2463 0.129 Uiso 1 1 calc R U . . .
C43 C 0.6228(8) 0.3923(8) 0.3123(8) 0.087(3) Uani 1 1 d . . . . .
H43A H 0.5551 0.4323 0.2907 0.130 Uiso 1 1 calc R U . . .
H43B H 0.6632 0.4450 0.3796 0.130 Uiso 1 1 calc R U . . .
H43C H 0.6795 0.3764 0.2518 0.130 Uiso 1 1 calc R U . . .
C14 C 1.1113(8) 0.0056(6) 0.1371(6) 0.066(2) Uani 1 1 d D . . . .
H14A H 1.1819 0.0371 0.1033 0.079 Uiso 0.615(16) 1 calc R U P A 1
H14B H 1.0432 -0.0099 0.0824 0.079 Uiso 0.615(16) 1 calc R U P A 1
H14C H 1.1863 0.0590 0.1478 0.079 Uiso 0.385(16) 1 calc R U P A 2
H14D H 1.0864 -0.0126 0.0575 0.079 Uiso 0.385(16) 1 calc R U P A 2
C24 C 1.0811(14) 0.0972(9) 0.2385(10) 0.046(3) Uani 0.615(16) 1 d D . P A 1
H24A H 1.1560 0.1343 0.2807 0.056 Uiso 0.615(16) 1 calc R U P A 1
H24B H 1.0402 0.1619 0.2168 0.056 Uiso 0.615(16) 1 calc R U P A 1
C24' C 1.018(2) 0.073(2) 0.2033(14) 0.046(3) Uani 0.385(16) 1 d D . P A 2
H24C H 1.0388 0.1608 0.2158 0.056 Uiso 0.385(16) 1 calc R U P A 2
H24D H 0.9405 0.0527 0.1611 0.056 Uiso 0.385(16) 1 calc R U P A 2
C53 C 0.4810(7) 0.2992(9) 0.4323(7) 0.084(3) Uani 1 1 d . . . . .
H53A H 0.4164 0.3423 0.4097 0.125 Uiso 1 1 calc R U . . .
H53B H 0.4473 0.2232 0.4457 0.125 Uiso 1 1 calc R U . . .
H53C H 0.5211 0.3497 0.5008 0.125 Uiso 1 1 calc R U . . .
C31 C 1.005(3) -0.540(3) 0.311(4) 0.119(6) Uani 0.217(10) 1 d D . P B 1
H31A H 0.9499 -0.5191 0.2583 0.178 Uiso 0.217(10) 1 calc R U P B 1
H31B H 1.0102 -0.6277 0.2920 0.178 Uiso 0.217(10) 1 calc R U P B 1
H31C H 0.9767 -0.5121 0.3866 0.178 Uiso 0.217(10) 1 calc R U P B 1
C41 C 1.202(5) -0.520(5) 0.389(4) 0.084(5) Uani 0.217(10) 1 d D . P B 1
H41A H 1.1640 -0.4972 0.4615 0.126 Uiso 0.217(10) 1 calc R U P B 1
H41B H 1.2047 -0.6080 0.3655 0.126 Uiso 0.217(10) 1 calc R U P B 1
H41C H 1.2842 -0.4817 0.3966 0.126 Uiso 0.217(10) 1 calc R U P B 1
C51 C 1.173(5) -0.502(4) 0.182(2) 0.098(4) Uani 0.217(10) 1 d D . P B 1
H51A H 1.1176 -0.4693 0.1377 0.147 Uiso 0.217(10) 1 calc R U P B 1
H51B H 1.2539 -0.4635 0.1808 0.147 Uiso 0.217(10) 1 calc R U P B 1
H51C H 1.1744 -0.5897 0.1497 0.147 Uiso 0.217(10) 1 calc R U P B 1
C31' C 1.0513(15) -0.5400(9) 0.2042(12) 0.119(6) Uani 0.783(10) 1 d D . P B 2
H31D H 1.0531 -0.4906 0.1505 0.178 Uiso 0.783(10) 1 calc R U P B 2
H31E H 1.0799 -0.6193 0.1692 0.178 Uiso 0.783(10) 1 calc R U P B 2
H31F H 0.9689 -0.5504 0.2279 0.178 Uiso 0.783(10) 1 calc R U P B 2
C41' C 1.1381(13) -0.5440(12) 0.3964(10) 0.084(5) Uani 0.783(10) 1 d D . P B 2
H41D H 1.1920 -0.4963 0.4571 0.126 Uiso 0.783(10) 1 calc R U P B 2
H41E H 1.0579 -0.5545 0.4249 0.126 Uiso 0.783(10) 1 calc R U P B 2
H41F H 1.1688 -0.6234 0.3662 0.126 Uiso 0.783(10) 1 calc R U P B 2
C51' C 1.2645(10) -0.4712(11) 0.2603(11) 0.098(4) Uani 0.783(10) 1 d D . P B 2
H51D H 1.3199 -0.4312 0.3227 0.147 Uiso 0.783(10) 1 calc R U P B 2
H51E H 1.2877 -0.5534 0.2274 0.147 Uiso 0.783(10) 1 calc R U P B 2
H51F H 1.2678 -0.4252 0.2040 0.147 Uiso 0.783(10) 1 calc R U P B 2
N14 N 1.1384(4) -0.1117(4) 0.1635(4) 0.0326(10) Uani 1 1 d . . . . .
C32 C 0.695(2) -0.199(2) 0.0276(14) 0.107(5) Uani 0.5 1 d D . P C 1
H32A H 0.7759 -0.2102 -0.0008 0.160 Uiso 0.5 1 calc R U P C 1
H32B H 0.6363 -0.2503 -0.0264 0.160 Uiso 0.5 1 calc R U P C 1
H32C H 0.6781 -0.1140 0.0393 0.160 Uiso 0.5 1 calc R U P C 1
C42 C 0.7206(16) -0.3727(13) 0.1130(16) 0.090(5) Uani 0.5 1 d D . P C 1
H42A H 0.7937 -0.3808 0.0699 0.136 Uiso 0.5 1 calc R U P C 1
H42B H 0.7342 -0.3965 0.1821 0.136 Uiso 0.5 1 calc R U P C 1
H42C H 0.6547 -0.4251 0.0691 0.136 Uiso 0.5 1 calc R U P C 1
C52 C 0.575(6) -0.228(5) 0.208(6) 0.16(2) Uani 0.5 1 d D . P C 1
H52A H 0.5088 -0.2778 0.1612 0.245 Uiso 0.5 1 calc R U P C 1
H52B H 0.5881 -0.2589 0.2733 0.245 Uiso 0.5 1 calc R U P C 1
H52C H 0.5541 -0.1442 0.2316 0.245 Uiso 0.5 1 calc R U P C 1
C32' C 0.604(2) -0.1401(16) 0.1009(18) 0.107(5) Uani 0.5 1 d D . P C 2
H32D H 0.6542 -0.0930 0.0605 0.160 Uiso 0.5 1 calc R U P C 2
H32E H 0.5384 -0.1855 0.0517 0.160 Uiso 0.5 1 calc R U P C 2
H32F H 0.5718 -0.0853 0.1659 0.160 Uiso 0.5 1 calc R U P C 2
C42' C 0.7354(15) -0.2994(19) 0.0286(14) 0.090(5) Uani 0.5 1 d D . P C 2
H42D H 0.7991 -0.2468 0.0082 0.136 Uiso 0.5 1 calc R U P C 2
H42E H 0.7678 -0.3752 0.0335 0.136 Uiso 0.5 1 calc R U P C 2
H42F H 0.6704 -0.3171 -0.0282 0.136 Uiso 0.5 1 calc R U P C 2
C52' C 0.588(6) -0.290(5) 0.198(5) 0.16(2) Uani 0.5 1 d D . P C 2
H52D H 0.5721 -0.2335 0.2691 0.245 Uiso 0.5 1 calc R U P C 2
H52E H 0.5157 -0.3074 0.1501 0.245 Uiso 0.5 1 calc R U P C 2
H52F H 0.6131 -0.3655 0.2118 0.245 Uiso 0.5 1 calc R U P C 2
O22 O 0.8946(3) -0.1839(3) 0.2013(3) 0.0339(9) Uani 1 1 d . . . . .
O21 O 1.1133(4) -0.2948(3) 0.4550(3) 0.0393(9) Uani 1 1 d . . . . .
O23 O 0.6628(3) 0.1518(4) 0.4497(3) 0.0420(10) Uani 1 1 d . . . . .
O24 O 1.1826(3) -0.0664(3) 0.3854(3) 0.0294(8) Uani 1 1 d . . . . .
O15 O 0.9530(3) -0.1095(3) 0.4356(3) 0.0266(8) Uani 1 1 d . . . . .
O12 O 0.7547(3) -0.0674(4) 0.3007(3) 0.0396(9) Uani 1 1 d . . . . .
O11 O 1.0714(3) -0.2897(3) 0.2754(3) 0.0331(8) Uani 1 1 d . . . . .
O13 O 0.7750(3) 0.1982(4) 0.3161(3) 0.0402(10) Uani 1 1 d . . . . .
O14 O 1.0057(3) 0.0455(3) 0.3077(3) 0.0295(8) Uani 1 1 d D . . . .
C54 C 1.1093(7) -0.2167(6) 0.0624(5) 0.0568(18) Uani 1 1 d . . . . .
H54A H 1.0276 -0.2095 0.0345 0.068 Uiso 1 1 calc R U . . .
H54B H 1.1070 -0.2923 0.0870 0.068 Uiso 1 1 calc R U . . .
C64 C 1.1943(7) -0.2307(7) -0.0362(5) 0.061(2) Uani 1 1 d D . . . .
H64A H 1.2784 -0.2058 -0.0099 0.074 Uiso 0.39(2) 1 calc R U P D 1
H64B H 1.1894 -0.3152 -0.0828 0.074 Uiso 0.39(2) 1 calc R U P D 1
H64C H 1.2724 -0.2536 -0.0129 0.074 Uiso 0.61(2) 1 calc R U P D 2
H64D H 1.1604 -0.2983 -0.0981 0.074 Uiso 0.61(2) 1 calc R U P D 2
O34 O 1.150(2) -0.152(2) -0.0956(17) 0.079(4) Uani 0.39(2) 1 d D . P D 1
H34 H 1.1917 -0.1535 -0.1515 0.118 Uiso 0.39(2) 1 calc R U P D 1
O34' O 1.2153(17) -0.1269(11) -0.0773(11) 0.079(4) Uani 0.61(2) 1 d D . P D 2
H34' H 1.1997 -0.1454 -0.1458 0.118 Uiso 0.61(2) 1 calc R U P D 2
Co2 Co 1.03800(6) -0.12059(6) 0.29591(5) 0.02534(16) Uani 1 1 d . . . . .
Ho1 Ho 0.86455(2) 0.08543(2) 0.44085(2) 0.02828(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 O12 1.249(6) . ?
C12 O22 1.265(6) . ?
C12 C22 1.536(8) . ?
C11 O21 1.241(6) . ?
C11 O11 1.277(6) . ?
C11 C21 1.530(8) . ?
C13 O23 1.257(7) . ?
C13 O13 1.261(6) . ?
C13 C23 1.500(7) . ?
C13 Ho1 2.761(5) . ?
C84 C74 1.426(9) . ?
C84 N14 1.481(7) . ?
C15 O15 1.432(6) . ?
C22 C52' 1.47(2) . ?
C22 C52 1.47(2) . ?
C22 C42' 1.509(14) . ?
C22 C32 1.553(16) . ?
C22 C42 1.566(14) . ?
C22 C32' 1.615(16) . ?
C21 C31' 1.480(12) . ?
C21 C41' 1.505(11) . ?
C21 C41 1.48(2) . ?
C21 C51 1.53(2) . ?
C21 C31 1.51(2) . ?
C21 C51' 1.564(12) . ?
C23 C43 1.525(10) . ?
C23 C33 1.523(10) . ?
C23 C53 1.565(9) . ?
C74 O24 1.379(7) . ?
C14 C24' 1.442(14) . ?
C14 C24 1.447(11) . ?
C14 N14 1.484(7) . ?
C24 O14 1.392(9) . ?
C24' O14 1.389(14) . ?
N14 C54 1.483(7) . ?
N14 Co2 1.984(4) . ?
O22 Co2 1.917(4) . ?
O21 Ho1 2.362(4) 2_756 ?
O23 Ho1 2.376(4) . ?
O24 Co2 1.884(3) . ?
O24 Ho1 2.246(3) 2_756 ?
O15 Co2 1.932(3) . ?
O15 Ho1 2.443(3) . ?
O15 Ho1 2.443(3) 2_756 ?
O12 Ho1 2.337(4) . ?
O11 Co2 1.914(4) . ?
O13 Ho1 2.451(4) . ?
O14 Co2 1.894(3) . ?
O14 Ho1 2.240(3) . ?
C54 C64 1.513(8) . ?
C64 O34 1.388(15) . ?
C64 O34' 1.390(11) . ?
Co2 Ho1 3.2686(11) . ?
Co2 Ho1 3.2837(14) 2_756 ?
Ho1 O24 2.246(3) 2_756 ?
Ho1 O21 2.362(4) 2_756 ?
Ho1 O15 2.443(3) 2_756 ?
Ho1 Co2 3.2837(14) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 C12 O22 126.7(5) . . ?
O12 C12 C22 118.3(5) . . ?
O22 C12 C22 115.0(5) . . ?
O21 C11 O11 126.1(5) . . ?
O21 C11 C21 119.6(5) . . ?
O11 C11 C21 114.3(5) . . ?
O23 C13 O13 121.7(5) . . ?
O23 C13 C23 119.9(5) . . ?
O13 C13 C23 118.3(5) . . ?
O23 C13 Ho1 59.2(3) . . ?
O13 C13 Ho1 62.6(3) . . ?
C23 C13 Ho1 178.0(4) . . ?
C74 C84 N14 114.8(5) . . ?
C52' C22 C42' 123.5(14) . . ?
C52' C22 C12 115(3) . . ?
C52 C22 C12 106(2) . . ?
C42' C22 C12 112.5(8) . . ?
C52 C22 C32 123(4) . . ?
C12 C22 C32 106.8(8) . . ?
C52 C22 C42 107(3) . . ?
C12 C22 C42 108.9(7) . . ?
C32 C22 C42 104.6(12) . . ?
C52' C22 C32' 96(4) . . ?
C42' C22 C32' 98.7(12) . . ?
C12 C22 C32' 105.5(8) . . ?
C31' C21 C41' 115.8(10) . . ?
C41 C21 C51 120(3) . . ?
C31' C21 C11 111.4(6) . . ?
C41' C21 C11 111.8(7) . . ?
C41 C21 C11 111(2) . . ?
C51 C21 C11 111.6(16) . . ?
C41 C21 C31 101(3) . . ?
C51 C21 C31 112(3) . . ?
C11 C21 C31 99.1(15) . . ?
C31' C21 C51' 106.6(9) . . ?
C41' C21 C51' 105.1(8) . . ?
C11 C21 C51' 105.1(6) . . ?
C13 C23 C43 112.2(5) . . ?
C13 C23 C33 108.9(5) . . ?
C43 C23 C33 109.6(6) . . ?
C13 C23 C53 110.0(5) . . ?
C43 C23 C53 108.3(6) . . ?
C33 C23 C53 107.8(6) . . ?
O24 C74 C84 114.2(5) . . ?
C24' C14 N14 115.9(8) . . ?
C24 C14 N14 111.2(7) . . ?
O14 C24 C14 111.6(8) . . ?
O14 C24' C14 112.1(11) . . ?
C84 N14 C54 110.6(5) . . ?
C84 N14 C14 112.7(6) . . ?
C54 N14 C14 109.8(5) . . ?
C84 N14 Co2 105.0(3) . . ?
C54 N14 Co2 113.3(4) . . ?
C14 N14 Co2 105.4(3) . . ?
C12 O22 Co2 126.3(3) . . ?
C11 O21 Ho1 131.1(3) . 2_756 ?
C13 O23 Ho1 93.8(3) . . ?
C74 O24 Co2 114.1(3) . . ?
C74 O24 Ho1 136.9(4) . 2_756 ?
Co2 O24 Ho1 105.01(15) . 2_756 ?
C15 O15 Co2 121.2(3) . . ?
C15 O15 Ho1 114.2(3) . . ?
Co2 O15 Ho1 95.99(13) . . ?
C15 O15 Ho1 113.4(3) . 2_756 ?
Co2 O15 Ho1 96.59(14) . 2_756 ?
Ho1 O15 Ho1 113.42(13) . 2_756 ?
C12 O12 Ho1 132.8(4) . . ?
C11 O11 Co2 127.9(3) . . ?
C13 O13 Ho1 90.2(3) . . ?
C24' O14 Co2 110.6(8) . . ?
C24 O14 Co2 111.3(5) . . ?
C24' O14 Ho1 132.9(7) . . ?
C24 O14 Ho1 144.3(5) . . ?
Co2 O14 Ho1 104.20(15) . . ?
N14 C54 C64 117.5(6) . . ?
O34 C64 C54 102.8(11) . . ?
O34' C64 C54 115.7(8) . . ?
O24 Co2 O14 90.02(16) . . ?
O24 Co2 O11 91.32(16) . . ?
O14 Co2 O11 176.93(15) . . ?
O24 Co2 O22 176.94(15) . . ?
O14 Co2 O22 92.75(16) . . ?
O11 Co2 O22 85.85(16) . . ?
O24 Co2 O15 87.50(15) . . ?
O14 Co2 O15 88.20(14) . . ?
O11 Co2 O15 94.62(15) . . ?
O22 Co2 O15 93.86(15) . . ?
O24 Co2 N14 86.47(17) . . ?
O14 Co2 N14 87.11(16) . . ?
O11 Co2 N14 90.22(17) . . ?
O22 Co2 N14 92.39(17) . . ?
O15 Co2 N14 172.36(17) . . ?
O24 Co2 Ho1 97.33(11) . . ?
O14 Co2 Ho1 41.63(10) . . ?
O11 Co2 Ho1 140.79(11) . . ?
O22 Co2 Ho1 85.61(10) . . ?
O15 Co2 Ho1 48.01(10) . . ?
N14 Co2 Ho1 128.32(13) . . ?
O24 Co2 Ho1 41.34(10) . 2_756 ?
O14 Co2 Ho1 97.90(10) . 2_756 ?
O11 Co2 Ho1 84.92(11) . 2_756 ?
O22 Co2 Ho1 139.25(11) . 2_756 ?
O15 Co2 Ho1 47.65(10) . 2_756 ?
N14 Co2 Ho1 127.21(13) . 2_756 ?
Ho1 Co2 Ho1 77.11(3) . 2_756 ?
O14 Ho1 O24 143.30(12) . 2_756 ?
O14 Ho1 O12 79.89(13) . . ?
O24 Ho1 O12 110.50(13) 2_756 . ?
O14 Ho1 O21 110.74(13) . 2_756 ?
O24 Ho1 O21 79.88(13) 2_756 2_756 ?
O12 Ho1 O21 147.43(13) . 2_756 ?
O14 Ho1 O23 135.60(13) . . ?
O24 Ho1 O23 80.66(13) 2_756 . ?
O12 Ho1 O23 76.23(13) . . ?
O21 Ho1 O23 75.22(14) 2_756 . ?
O14 Ho1 O15 69.14(11) . . ?
O24 Ho1 O15 80.19(11) 2_756 . ?
O12 Ho1 O15 73.03(12) . . ?
O21 Ho1 O15 139.43(12) 2_756 . ?
O23 Ho1 O15 134.93(13) . . ?
O14 Ho1 O15 80.95(12) . 2_756 ?
O24 Ho1 O15 68.35(12) 2_756 2_756 ?
O12 Ho1 O15 139.24(12) . 2_756 ?
O21 Ho1 O15 73.28(12) 2_756 2_756 ?
O23 Ho1 O15 138.85(12) . 2_756 ?
O15 Ho1 O15 66.59(13) . 2_756 ?
O14 Ho1 O13 83.93(12) . . ?
O24 Ho1 O13 132.40(12) 2_756 . ?
O12 Ho1 O13 75.59(14) . . ?
O21 Ho1 O13 75.15(13) 2_756 . ?
O23 Ho1 O13 54.17(13) . . ?
O15 Ho1 O13 141.49(11) . . ?
O15 Ho1 O13 137.14(13) 2_756 . ?
O14 Ho1 C13 110.32(14) . . ?
O24 Ho1 C13 106.38(14) 2_756 . ?
O12 Ho1 C13 75.01(15) . . ?
O21 Ho1 C13 72.44(15) 2_756 . ?
O23 Ho1 C13 27.01(14) . . ?
O15 Ho1 C13 147.58(14) . . ?
O15 Ho1 C13 145.69(14) 2_756 . ?
O13 Ho1 C13 27.19(14) . . ?
O14 Ho1 Co2 34.17(9) . . ?
O24 Ho1 Co2 115.67(9) 2_756 . ?
O12 Ho1 Co2 67.27(9) . . ?
O21 Ho1 Co2 137.55(10) 2_756 . ?
O23 Ho1 Co2 143.23(10) . . ?
O15 Ho1 Co2 36.00(8) . . ?
O15 Ho1 Co2 76.75(8) 2_756 . ?
O13 Ho1 Co2 110.10(9) . . ?
C13 Ho1 Co2 130.73(11) . . ?
O14 Ho1 Co2 116.21(9) . 2_756 ?
O24 Ho1 Co2 33.65(9) 2_756 2_756 ?
O12 Ho1 Co2 136.97(10) . 2_756 ?
O21 Ho1 Co2 67.45(9) 2_756 2_756 ?
O23 Ho1 Co2 106.75(9) . 2_756 ?
O15 Ho1 Co2 76.45(8) . 2_756 ?
O15 Ho1 Co2 35.76(7) 2_756 2_756 ?
O13 Ho1 Co2 141.75(9) . 2_756 ?
C13 Ho1 Co2 126.38(11) . 2_756 ?
Co2 Ho1 Co2 102.89(3) . 2_756 ?

_refine_diff_density_max         1.307
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.133

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1489637'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Co2 Er2 N2 O20'
_chemical_formula_weight         1415.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9196(9)
_cell_length_b                   11.1887(5)
_cell_length_c                   12.1589(10)
_cell_angle_alpha                105.292(6)
_cell_angle_beta                 90.692(7)
_cell_angle_gamma                93.941(5)
_cell_volume                     1428.84(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12315
_cell_measurement_theta_min      3.7400
_cell_measurement_theta_max      28.3810

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    3.546
_shelx_estimated_absorpt_T_min   0.93473
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            24188
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.489
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6209
_reflns_number_gt                5561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_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)+(0.0262P)²+1.0385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     344
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6037(3) -0.3431(3) 0.8508(3) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.2860(3) -0.1544(3) 0.7221(3) 0.0311(8) Uani 1 1 d . . . . .
C13 C 0.1773(3) 0.2039(3) 0.8711(3) 0.0320(8) Uani 1 1 d . . . . .
C14 C 0.6136(5) 0.0086(4) 0.6387(4) 0.0624(14) Uani 1 1 d D . . . .
H14A H 0.6862 0.0409 0.6077 0.075 Uiso 0.565(9) 1 calc R U P A 1
H14B H 0.5477 -0.0064 0.5814 0.075 Uiso 0.565(9) 1 calc R U P A 1
H14C H 0.6877 0.0639 0.6557 0.075 Uiso 0.435(9) 1 calc R U P A 2
H14D H 0.5944 -0.0073 0.5578 0.075 Uiso 0.435(9) 1 calc R U P A 2
C24 C 0.5796(8) 0.1001(7) 0.7391(7) 0.0413(16) Uani 0.565(9) 1 d D . P A 1
H24A H 0.6532 0.1405 0.7824 0.050 Uiso 0.565(9) 1 calc R U P A 1
H24B H 0.5363 0.1631 0.7164 0.050 Uiso 0.565(9) 1 calc R U P A 1
C24' C 0.5167(10) 0.0700(10) 0.7000(9) 0.0413(16) Uani 0.435(9) 1 d D . P A 2
H24C H 0.5315 0.1588 0.7102 0.050 Uiso 0.435(9) 1 calc R U P A 2
H24D H 0.4404 0.0429 0.6562 0.050 Uiso 0.435(9) 1 calc R U P A 2
C15 C 0.3658(3) -0.2065(3) 0.9484(3) 0.0335(8) Uani 1 1 d . . . . .
H15A H 0.3329 -0.1844 1.0233 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3003 -0.2182 0.8923 0.050 Uiso 1 1 calc R U . . .
H15C H 0.4060 -0.2822 0.9378 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6329(4) -0.4776(3) 0.8041(4) 0.0456(10) Uani 1 1 d D . . . .
C22 C 0.1854(3) -0.2359(4) 0.6418(4) 0.0468(11) Uani 1 1 d D . . . .
C23 C 0.0732(4) 0.2715(4) 0.8376(4) 0.0426(10) Uani 1 1 d . . . . .
C32 C 0.2214(8) -0.3764(8) 0.6097(9) 0.080(3) Uani 0.582(6) 1 d D . P B 1
H32A H 0.2215 -0.4059 0.6771 0.119 Uiso 0.582(6) 1 calc R U P B 1
H32B H 0.1626 -0.4271 0.5546 0.119 Uiso 0.582(6) 1 calc R U P B 1
H32C H 0.3017 -0.3809 0.5782 0.119 Uiso 0.582(6) 1 calc R U P B 1
C42 C 0.1886(12) -0.2021(12) 0.5318(8) 0.100(4) Uani 0.582(6) 1 d D . P B 1
H42A H 0.2705 -0.2061 0.5040 0.149 Uiso 0.582(6) 1 calc R U P B 1
H42B H 0.1336 -0.2592 0.4772 0.149 Uiso 0.582(6) 1 calc R U P B 1
H42C H 0.1636 -0.1193 0.5429 0.149 Uiso 0.582(6) 1 calc R U P B 1
C52 C 0.0654(9) -0.2356(18) 0.7004(15) 0.118(6) Uani 0.582(6) 1 d D . P B 1
H52A H 0.0766 -0.2590 0.7701 0.177 Uiso 0.582(6) 1 calc R U P B 1
H52B H 0.0363 -0.1539 0.7171 0.177 Uiso 0.582(6) 1 calc R U P B 1
H52C H 0.0063 -0.2938 0.6515 0.177 Uiso 0.582(6) 1 calc R U P B 1
C32' C 0.2348(11) -0.3031(13) 0.5287(11) 0.080(3) Uani 0.418(6) 1 d D . P B 2
H32D H 0.2870 -0.2461 0.5004 0.119 Uiso 0.418(6) 1 calc R U P B 2
H32E H 0.2810 -0.3696 0.5385 0.119 Uiso 0.418(6) 1 calc R U P B 2
H32F H 0.1676 -0.3362 0.4752 0.119 Uiso 0.418(6) 1 calc R U P B 2
C42' C 0.1023(15) -0.1396(14) 0.6036(14) 0.100(4) Uani 0.418(6) 1 d D . P B 2
H42D H 0.1494 -0.0971 0.5573 0.149 Uiso 0.418(6) 1 calc R U P B 2
H42E H 0.0314 -0.1841 0.5605 0.149 Uiso 0.418(6) 1 calc R U P B 2
H42F H 0.0767 -0.0803 0.6701 0.149 Uiso 0.418(6) 1 calc R U P B 2
C52' C 0.1026(15) -0.293(2) 0.711(2) 0.118(6) Uani 0.418(6) 1 d D . P B 2
H52D H 0.0843 -0.2311 0.7787 0.177 Uiso 0.418(6) 1 calc R U P B 2
H52E H 0.0279 -0.3253 0.6675 0.177 Uiso 0.418(6) 1 calc R U P B 2
H52F H 0.1413 -0.3587 0.7308 0.177 Uiso 0.418(6) 1 calc R U P B 2
C33 C 0.1228(5) 0.3921(5) 0.8121(5) 0.0709(15) Uani 1 1 d . . . . .
H33A H 0.0558 0.4337 0.7911 0.106 Uiso 1 1 calc R U . . .
H33B H 0.1652 0.4450 0.8788 0.106 Uiso 1 1 calc R U . . .
H33C H 0.1785 0.3735 0.7505 0.106 Uiso 1 1 calc R U . . .
C34 C 0.7668(3) -0.1125(5) 0.7039(3) 0.0546(12) Uani 1 1 d . . . . .
H34A H 0.7893 -0.1977 0.6842 0.065 Uiso 1 1 calc R U . . .
H34B H 0.8207 -0.0666 0.6640 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7673(6) -0.4689(6) 0.7584(7) 0.085(2) Uani 0.836(7) 1 d D . P C 1
H31A H 0.8229 -0.4266 0.8204 0.127 Uiso 0.836(7) 1 calc R U P C 1
H31B H 0.7922 -0.5510 0.7257 0.127 Uiso 0.836(7) 1 calc R U P C 1
H31C H 0.7685 -0.4236 0.7014 0.127 Uiso 0.836(7) 1 calc R U P C 1
C41 C 0.6419(8) -0.5438(6) 0.8965(6) 0.082(3) Uani 0.836(7) 1 d D . P C 1
H41A H 0.6956 -0.4949 0.9573 0.123 Uiso 0.836(7) 1 calc R U P C 1
H41B H 0.5618 -0.5557 0.9253 0.123 Uiso 0.836(7) 1 calc R U P C 1
H41C H 0.6740 -0.6232 0.8658 0.123 Uiso 0.836(7) 1 calc R U P C 1
C51 C 0.5521(8) -0.5437(5) 0.7042(7) 0.101(3) Uani 0.836(7) 1 d D . P C 1
H51A H 0.5517 -0.4951 0.6498 0.151 Uiso 0.836(7) 1 calc R U P C 1
H51B H 0.5823 -0.6230 0.6693 0.151 Uiso 0.836(7) 1 calc R U P C 1
H51C H 0.4701 -0.5555 0.7289 0.151 Uiso 0.836(7) 1 calc R U P C 1
C31' C 0.670(3) -0.513(3) 0.6814(17) 0.085(2) Uani 0.164(7) 1 d D . P C 2
H31D H 0.6140 -0.4816 0.6360 0.127 Uiso 0.164(7) 1 calc R U P C 2
H31E H 0.7517 -0.4771 0.6760 0.127 Uiso 0.164(7) 1 calc R U P C 2
H31F H 0.6684 -0.6014 0.6539 0.127 Uiso 0.164(7) 1 calc R U P C 2
C41' C 0.713(3) -0.520(4) 0.882(3) 0.082(3) Uani 0.164(7) 1 d D . P C 2
H41D H 0.6831 -0.4945 0.9580 0.123 Uiso 0.164(7) 1 calc R U P C 2
H41E H 0.7117 -0.6092 0.8583 0.123 Uiso 0.164(7) 1 calc R U P C 2
H41F H 0.7949 -0.4848 0.8804 0.123 Uiso 0.164(7) 1 calc R U P C 2
C51' C 0.4995(19) -0.541(3) 0.806(3) 0.101(3) Uani 0.164(7) 1 d D . P C 2
H51D H 0.4456 -0.5145 0.7557 0.151 Uiso 0.164(7) 1 calc R U P C 2
H51E H 0.5019 -0.6297 0.7816 0.151 Uiso 0.164(7) 1 calc R U P C 2
H51F H 0.4698 -0.5175 0.8823 0.151 Uiso 0.164(7) 1 calc R U P C 2
C43 C 0.0088(4) 0.1867(6) 0.7313(4) 0.0703(15) Uani 1 1 d . . . . .
H43A H -0.0577 0.2275 0.7082 0.106 Uiso 1 1 calc R U . . .
H43B H 0.0662 0.1679 0.6710 0.106 Uiso 1 1 calc R U . . .
H43C H -0.0227 0.1111 0.7473 0.106 Uiso 1 1 calc R U . . .
C44 C 0.7869(4) -0.0601(6) 0.8249(4) 0.0649(15) Uani 1 1 d . . . . .
H44A H 0.8494 -0.1040 0.8519 0.078 Uiso 1 1 calc R U . . .
H44B H 0.8178 0.0261 0.8388 0.078 Uiso 1 1 calc R U . . .
C53 C -0.0179(4) 0.3002(6) 0.9342(4) 0.0722(16) Uani 1 1 d . . . . .
H53A H -0.0837 0.3429 0.9127 0.108 Uiso 1 1 calc R U . . .
H53B H -0.0506 0.2239 0.9483 0.108 Uiso 1 1 calc R U . . .
H53C H 0.0234 0.3516 1.0021 0.108 Uiso 1 1 calc R U . . .
C54 C 0.6094(4) -0.2158(4) 0.5608(3) 0.0487(11) Uani 1 1 d . . . . .
H54A H 0.5281 -0.2070 0.5324 0.058 Uiso 1 1 calc R U . . .
H54B H 0.6052 -0.2921 0.5848 0.058 Uiso 1 1 calc R U . . .
N14 N 0.6389(3) -0.1108(3) 0.6632(2) 0.0282(6) Uani 1 1 d . . . . .
O11 O 0.5720(2) -0.2901(2) 0.77518(19) 0.0292(5) Uani 1 1 d . . . . .
O12 O 0.2545(2) -0.0680(2) 0.8008(2) 0.0342(6) Uani 1 1 d . . . . .
O13 O 0.2759(2) 0.1979(2) 0.8170(2) 0.0341(6) Uani 1 1 d . . . . .
O14 O 0.5051(2) 0.0461(2) 0.80757(18) 0.0253(5) Uani 1 1 d D . . . .
O15 O 0.45302(19) -0.1085(2) 0.93608(18) 0.0235(5) Uani 1 1 d . . . . .
O21 O 0.6131(2) -0.2941(2) 0.9555(2) 0.0337(6) Uani 1 1 d . . . . .
O22 O 0.3950(2) -0.1839(2) 0.70100(19) 0.0290(5) Uani 1 1 d . . . . .
O23 O 0.1635(2) 0.1516(2) 0.9501(2) 0.0365(6) Uani 1 1 d . . . . .
O24 O 0.68301(19) -0.0660(2) 0.88618(18) 0.0255(5) Uani 1 1 d . . . . .
C64 C 0.6954(4) -0.2311(4) 0.4629(3) 0.0504(11) Uani 1 1 d D . . . .
H64A H 0.7737 -0.2533 0.4870 0.060 Uiso 0.700(15) 1 calc R U P D 1
H64B H 0.6622 -0.2996 0.4006 0.060 Uiso 0.700(15) 1 calc R U P D 1
H64C H 0.7791 -0.2032 0.4898 0.060 Uiso 0.300(15) 1 calc R U P D 2
H64D H 0.6929 -0.3170 0.4181 0.060 Uiso 0.300(15) 1 calc R U P D 2
O34 O 0.7155(10) -0.1261(6) 0.4225(6) 0.081(2) Uani 0.700(15) 1 d D . P D 1
H34 H 0.6999 -0.1446 0.3536 0.122 Uiso 0.700(15) 1 calc R U P D 1
O34' O 0.650(2) -0.1563(17) 0.4007(13) 0.081(2) Uani 0.300(15) 1 d D . P D 2
H34' H 0.6912 -0.1592 0.3446 0.122 Uiso 0.300(15) 1 calc R U P D 2
Co2 Co 0.53836(4) -0.12027(4) 0.79591(4) 0.02175(10) Uani 1 1 d . . . . .
Er1 Er 0.36458(2) 0.08522(2) 0.94103(2) 0.02386(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O21 1.245(4) . ?
C11 O11 1.276(4) . ?
C11 C21 1.519(5) . ?
C12 O12 1.239(4) . ?
C12 O22 1.268(4) . ?
C12 C22 1.536(5) . ?
C13 O23 1.255(4) . ?
C13 O13 1.265(4) . ?
C13 C23 1.517(5) . ?
C13 Er1 2.756(3) . ?
C14 C24' 1.412(9) . ?
C14 C24 1.442(8) . ?
C14 N14 1.487(5) . ?
C24 O14 1.391(7) . ?
C24' O14 1.407(9) . ?
C15 O15 1.442(4) . ?
C21 C41' 1.468(18) . ?
C21 C51 1.488(7) . ?
C21 C41 1.506(7) . ?
C21 C31' 1.508(18) . ?
C21 C51' 1.580(18) . ?
C21 C31 1.581(7) . ?
C22 C52' 1.463(16) . ?
C22 C42 1.483(10) . ?
C22 C52 1.500(10) . ?
C22 C32' 1.508(12) . ?
C22 C32 1.595(9) . ?
C22 C42' 1.608(13) . ?
C23 C43 1.519(6) . ?
C23 C33 1.528(7) . ?
C23 C53 1.531(6) . ?
C34 C44 1.441(6) . ?
C34 N14 1.478(5) . ?
C44 O24 1.372(4) . ?
C54 N14 1.484(5) . ?
C54 C64 1.506(5) . ?
N14 Co2 1.984(3) . ?
O11 Co2 1.911(2) . ?
O12 Er1 2.327(2) . ?
O13 Er1 2.436(2) . ?
O14 Co2 1.891(2) . ?
O14 Er1 2.226(2) . ?
O15 Co2 1.931(2) . ?
O15 Er1 2.420(2) . ?
O15 Er1 2.433(2) 2_657 ?
O21 Er1 2.339(2) 2_657 ?
O22 Co2 1.913(2) . ?
O23 Er1 2.361(2) . ?
O24 Co2 1.882(2) . ?
O24 Er1 2.232(2) 2_657 ?
C64 O34' 1.381(14) . ?
C64 O34 1.394(7) . ?
Co2 Er1 3.2468(10) . ?
Co2 Er1 3.2722(13) 2_657 ?
Er1 O24 2.232(2) 2_657 ?
Er1 O21 2.339(3) 2_657 ?
Er1 O15 2.433(2) 2_657 ?
Er1 Co2 3.2721(13) 2_657 ?

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
O21 C11 O11 125.9(3) . . ?
O21 C11 C21 119.6(3) . . ?
O11 C11 C21 114.5(3) . . ?
O12 C12 O22 126.2(3) . . ?
O12 C12 C22 118.2(3) . . ?
O22 C12 C22 115.6(3) . . ?
O23 C13 O13 120.7(3) . . ?
O23 C13 C23 119.7(3) . . ?
O13 C13 C23 119.6(3) . . ?
O23 C13 Er1 58.67(17) . . ?
O13 C13 Er1 62.13(17) . . ?
C23 C13 Er1 177.7(3) . . ?
C24' C14 N14 115.0(5) . . ?
C24 C14 N14 112.3(4) . . ?
O14 C24 C14 111.2(5) . . ?
O14 C24' C14 112.1(7) . . ?
C51 C21 C41 115.0(5) . . ?
C41' C21 C31' 114.4(13) . . ?
C41' C21 C11 112.8(16) . . ?
C51 C21 C11 112.1(4) . . ?
C41 C21 C11 112.2(4) . . ?
C31' C21 C11 115.2(13) . . ?
C41' C21 C51' 107.9(13) . . ?
C31' C21 C51' 106.4(13) . . ?
C11 C21 C51' 98.3(11) . . ?
C51 C21 C31 106.6(5) . . ?
C41 C21 C31 105.5(5) . . ?
C11 C21 C31 104.3(4) . . ?
C42 C22 C52 118.3(9) . . ?
C52' C22 C32' 125.1(13) . . ?
C52' C22 C12 107.8(11) . . ?
C42 C22 C12 108.3(5) . . ?
C52 C22 C12 111.0(8) . . ?
C32' C22 C12 112.3(5) . . ?
C42 C22 C32 104.1(7) . . ?
C52 C22 C32 105.8(9) . . ?
C12 C22 C32 108.8(4) . . ?
C52' C22 C42' 103.2(10) . . ?
C32' C22 C42' 100.9(9) . . ?
C12 C22 C42' 105.1(6) . . ?
C13 C23 C43 107.8(4) . . ?
C13 C23 C33 110.6(3) . . ?
C43 C23 C33 109.4(4) . . ?
C13 C23 C53 109.7(3) . . ?
C43 C23 C53 109.5(4) . . ?
C33 C23 C53 109.8(4) . . ?
C44 C34 N14 114.2(3) . . ?
O24 C44 C34 113.4(3) . . ?
N14 C54 C64 117.7(3) . . ?
C34 N14 C54 110.3(3) . . ?
C34 N14 C14 112.9(4) . . ?
C54 N14 C14 110.2(3) . . ?
C34 N14 Co2 104.3(2) . . ?
C54 N14 Co2 113.4(2) . . ?
C14 N14 Co2 105.6(2) . . ?
C11 O11 Co2 128.0(2) . . ?
C12 O12 Er1 132.9(2) . . ?
C13 O13 Er1 90.5(2) . . ?
C24 O14 Co2 112.4(3) . . ?
C24' O14 Co2 109.4(4) . . ?
C24 O14 Er1 143.5(3) . . ?
C24' O14 Er1 133.7(4) . . ?
Co2 O14 Er1 103.82(10) . . ?
C15 O15 Co2 121.3(2) . . ?
C15 O15 Er1 114.45(19) . . ?
Co2 O15 Er1 95.89(9) . . ?
C15 O15 Er1 112.76(19) . 2_657 ?
Co2 O15 Er1 96.48(9) . 2_657 ?
Er1 O15 Er1 113.95(8) . 2_657 ?
C11 O21 Er1 131.0(2) . 2_657 ?
C12 O22 Co2 126.6(2) . . ?
C13 O23 Er1 94.3(2) . . ?
C44 O24 Co2 114.2(2) . . ?
C44 O24 Er1 137.6(2) . 2_657 ?
Co2 O24 Er1 105.07(10) . 2_657 ?
O34' C64 C54 102.7(8) . . ?
O34 C64 C54 114.6(5) . . ?
O24 Co2 O14 90.55(10) . . ?
O24 Co2 O11 91.10(10) . . ?
O14 Co2 O11 176.84(10) . . ?
O24 Co2 O22 176.90(10) . . ?
O14 Co2 O22 92.33(10) . . ?
O11 Co2 O22 85.96(10) . . ?
O24 Co2 O15 87.29(10) . . ?
O14 Co2 O15 88.20(9) . . ?
O11 Co2 O15 94.57(10) . . ?
O22 Co2 O15 93.94(10) . . ?
O24 Co2 N14 86.70(11) . . ?
O14 Co2 N14 86.79(11) . . ?
O11 Co2 N14 90.61(11) . . ?
O22 Co2 N14 92.32(11) . . ?
O15 Co2 N14 172.13(11) . . ?
O24 Co2 Er1 97.44(7) . . ?
O14 Co2 Er1 41.75(7) . . ?
O11 Co2 Er1 140.55(7) . . ?
O22 Co2 Er1 85.48(7) . . ?
O15 Co2 Er1 47.85(6) . . ?
N14 Co2 Er1 128.15(9) . . ?
O24 Co2 Er1 41.19(7) . 2_657 ?
O14 Co2 Er1 98.37(7) . 2_657 ?
O11 Co2 Er1 84.64(7) . 2_657 ?
O22 Co2 Er1 139.22(7) . 2_657 ?
O15 Co2 Er1 47.63(7) . 2_657 ?
N14 Co2 Er1 127.32(9) . 2_657 ?
Er1 Co2 Er1 77.24(2) . 2_657 ?
O14 Er1 O24 143.71(8) . 2_657 ?
O14 Er1 O12 80.05(9) . . ?
O24 Er1 O12 110.23(9) 2_657 . ?
O14 Er1 O21 110.25(9) . 2_657 ?
O24 Er1 O21 80.30(9) 2_657 2_657 ?
O12 Er1 O21 147.30(8) . 2_657 ?
O14 Er1 O23 135.25(8) . . ?
O24 Er1 O23 80.61(8) 2_657 . ?
O12 Er1 O23 76.10(9) . . ?
O21 Er1 O23 75.32(9) 2_657 . ?
O14 Er1 O15 69.69(8) . . ?
O24 Er1 O15 79.90(7) 2_657 . ?
O12 Er1 O15 73.40(8) . . ?
O21 Er1 O15 139.20(8) 2_657 . ?
O23 Er1 O15 135.04(8) . . ?
O14 Er1 O15 81.03(8) . 2_657 ?
O24 Er1 O15 68.54(8) 2_657 2_657 ?
O12 Er1 O15 139.07(8) . 2_657 ?
O21 Er1 O15 73.57(8) 2_657 2_657 ?
O23 Er1 O15 139.08(8) . 2_657 ?
O15 Er1 O15 66.05(9) . 2_657 ?
O14 Er1 O13 83.40(8) . . ?
O24 Er1 O13 132.52(8) 2_657 . ?
O12 Er1 O13 75.62(9) . . ?
O21 Er1 O13 74.97(9) 2_657 . ?
O23 Er1 O13 54.32(8) . . ?
O15 Er1 O13 141.75(8) . . ?
O15 Er1 O13 137.17(8) 2_657 . ?
O14 Er1 C13 109.96(10) . . ?
O24 Er1 C13 106.33(10) 2_657 . ?
O12 Er1 C13 75.01(10) . . ?
O21 Er1 C13 72.30(10) 2_657 . ?
O23 Er1 C13 27.02(9) . . ?
O15 Er1 C13 147.94(9) . . ?
O15 Er1 C13 145.86(9) 2_657 . ?
O13 Er1 C13 27.33(9) . . ?
O14 Er1 Co2 34.43(6) . . ?
O24 Er1 Co2 115.67(6) 2_657 . ?
O12 Er1 Co2 67.56(6) . . ?
O21 Er1 Co2 137.20(7) 2_657 . ?
O23 Er1 Co2 143.37(7) . . ?
O15 Er1 Co2 36.26(5) . . ?
O15 Er1 Co2 76.38(6) 2_657 . ?
O13 Er1 Co2 110.00(6) . . ?
C13 Er1 Co2 130.84(8) . . ?
O14 Er1 Co2 116.47(6) . 2_657 ?
O24 Er1 Co2 33.74(6) 2_657 2_657 ?
O12 Er1 Co2 136.82(7) . 2_657 ?
O21 Er1 Co2 67.76(6) 2_657 2_657 ?
O23 Er1 Co2 106.79(6) . 2_657 ?
O15 Er1 Co2 76.04(5) . 2_657 ?
O15 Er1 Co2 35.89(5) 2_657 2_657 ?
O13 Er1 Co2 141.88(6) . 2_657 ?
C13 Er1 Co2 126.39(7) . 2_657 ?
Co2 Er1 Co2 102.76(2) . 2_657 ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.097

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1489634'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Co2 N2 O20 Tb2'
_chemical_formula_weight         1398.84

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9445(15)
_cell_length_b                   11.2284(15)
_cell_length_c                   12.2089(16)
_cell_angle_alpha                104.544(11)
_cell_angle_beta                 90.934(11)
_cell_angle_gamma                94.486(11)
_cell_volume                     1446.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5573
_cell_measurement_theta_min      3.7139
_cell_measurement_theta_max      29.0571

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    3.046
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            15511
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.721
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6223
_reflns_number_gt                5471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_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)+(0.0333P)²+1.0819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6223
_refine_ls_number_parameters     344
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.36437(2) 0.58624(2) 0.44037(2) 0.02481(6) Uani 1 1 d . . . . .
Co2 Co 0.53784(4) 0.37867(4) 0.29520(4) 0.02208(11) Uani 1 1 d . . . . .
O22 O 0.3939(2) 0.3163(2) 0.2010(2) 0.0315(6) Uani 1 1 d . . . . .
O12 O 0.2542(2) 0.4325(2) 0.2976(2) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.2855(3) 0.3466(4) 0.2205(3) 0.0328(8) Uani 1 1 d . . . . .
C22 C 0.1850(4) 0.2668(5) 0.1396(4) 0.0520(12) Uani 1 1 d D . . . .
C32 C 0.066(3) 0.264(5) 0.195(5) 0.133(14) Uani 0.475(6) 1 d D . P A 1
H32A H 0.0779 0.2413 0.2655 0.199 Uiso 0.475(6) 1 calc R U P A 1
H32B H 0.0356 0.3435 0.2100 0.199 Uiso 0.475(6) 1 calc R U P A 1
H32C H 0.0089 0.2037 0.1468 0.199 Uiso 0.475(6) 1 calc R U P A 1
C42 C 0.2208(12) 0.1270(11) 0.1084(12) 0.083(3) Uani 0.475(6) 1 d D . P A 1
H42A H 0.2977 0.1224 0.0715 0.125 Uiso 0.475(6) 1 calc R U P A 1
H42B H 0.2279 0.0993 0.1763 0.125 Uiso 0.475(6) 1 calc R U P A 1
H42C H 0.1583 0.0753 0.0585 0.125 Uiso 0.475(6) 1 calc R U P A 1
C52 C 0.1961(14) 0.2991(15) 0.0275(10) 0.092(3) Uani 0.475(6) 1 d D . P A 1
H52A H 0.2797 0.2963 0.0052 0.138 Uiso 0.475(6) 1 calc R U P A 1
H52B H 0.1444 0.2409 -0.0287 0.138 Uiso 0.475(6) 1 calc R U P A 1
H52C H 0.1711 0.3807 0.0345 0.138 Uiso 0.475(6) 1 calc R U P A 1
C32' C 0.098(2) 0.210(5) 0.208(4) 0.133(14) Uani 0.525(6) 1 d D . P A 2
H32D H 0.0810 0.2713 0.2753 0.199 Uiso 0.525(6) 1 calc R U P A 2
H32E H 0.0235 0.1797 0.1644 0.199 Uiso 0.525(6) 1 calc R U P A 2
H32F H 0.1342 0.1433 0.2286 0.199 Uiso 0.525(6) 1 calc R U P A 2
C42' C 0.2356(10) 0.2027(12) 0.0276(10) 0.083(3) Uani 0.525(6) 1 d D . P A 2
H42D H 0.2897 0.2604 0.0014 0.125 Uiso 0.525(6) 1 calc R U P A 2
H42E H 0.2799 0.1353 0.0372 0.125 Uiso 0.525(6) 1 calc R U P A 2
H42F H 0.1692 0.1717 -0.0270 0.125 Uiso 0.525(6) 1 calc R U P A 2
C52' C 0.1038(12) 0.3618(11) 0.1014(11) 0.092(3) Uani 0.525(6) 1 d D . P A 2
H52D H 0.1512 0.4049 0.0556 0.138 Uiso 0.525(6) 1 calc R U P A 2
H52E H 0.0327 0.3178 0.0583 0.138 Uiso 0.525(6) 1 calc R U P A 2
H52F H 0.0785 0.4201 0.1672 0.138 Uiso 0.525(6) 1 calc R U P A 2
O13 O 0.2742(2) 0.7008(3) 0.3162(2) 0.0366(6) Uani 1 1 d . . . . .
O23 O 0.1607(2) 0.6529(3) 0.4479(2) 0.0395(7) Uani 1 1 d . . . . .
O11 O 0.5693(2) 0.2100(2) 0.2754(2) 0.0308(6) Uani 1 1 d . . . . .
O21 O 0.3875(3) 0.7963(2) 0.5465(2) 0.0359(6) Uani 1 1 d . . . . .
C11 C 0.6020(3) 0.1565(3) 0.3503(3) 0.0312(8) Uani 1 1 d . . . . .
C21 C 0.6295(5) 0.0227(4) 0.3022(4) 0.0475(11) Uani 1 1 d D . . . .
C13 C 0.1753(3) 0.7054(4) 0.3688(3) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.0731(4) 0.7743(4) 0.3365(4) 0.0431(10) Uani 1 1 d . . . . .
C33 C 0.1237(5) 0.8940(5) 0.3135(6) 0.0792(18) Uani 1 1 d . . . . .
H33A H 0.1643 0.9459 0.3810 0.119 Uiso 1 1 calc R U . . .
H33B H 0.1812 0.8773 0.2542 0.119 Uiso 1 1 calc R U . . .
H33C H 0.0578 0.9352 0.2907 0.119 Uiso 1 1 calc R U . . .
C43 C 0.0103(5) 0.6944(6) 0.2315(5) 0.0787(18) Uani 1 1 d . . . . .
H43A H -0.0221 0.6180 0.2458 0.118 Uiso 1 1 calc R U . . .
H43B H -0.0555 0.7358 0.2088 0.118 Uiso 1 1 calc R U . . .
H43C H 0.0679 0.6779 0.1723 0.118 Uiso 1 1 calc R U . . .
C53 C -0.0194(5) 0.8002(7) 0.4319(5) 0.086(2) Uani 1 1 d . . . . .
H53A H 0.0211 0.8517 0.4996 0.130 Uiso 1 1 calc R U . . .
H53B H -0.0854 0.8414 0.4095 0.130 Uiso 1 1 calc R U . . .
H53C H -0.0513 0.7236 0.4461 0.130 Uiso 1 1 calc R U . . .
N14 N 0.6388(3) 0.3879(3) 0.1629(2) 0.0299(7) Uani 1 1 d . . . . .
O14 O 0.5072(2) 0.5442(2) 0.30603(19) 0.0275(5) Uani 1 1 d D . . . .
O24 O 0.3167(2) 0.5678(2) 0.6159(2) 0.0282(5) Uani 1 1 d . . . . .
C54 C 0.6098(5) 0.2822(5) 0.0623(4) 0.0543(12) Uani 1 1 d . . . . .
H54A H 0.5275 0.2880 0.0345 0.065 Uiso 1 1 calc R U . . .
H54B H 0.6084 0.2068 0.0874 0.065 Uiso 1 1 calc R U . . .
C64 C 0.6937(5) 0.2694(5) -0.0360(4) 0.0562(13) Uani 1 1 d D . . . .
H64A H 0.7735 0.2514 -0.0118 0.067 Uiso 0.67(2) 1 calc R U P B 1
H64B H 0.6615 0.1992 -0.0961 0.067 Uiso 0.67(2) 1 calc R U P B 1
H64C H 0.7777 0.2978 -0.0101 0.067 Uiso 0.33(2) 1 calc R U P B 2
H64D H 0.6908 0.1844 -0.0804 0.067 Uiso 0.33(2) 1 calc R U P B 2
O34 O 0.7092(16) 0.3721(9) -0.0800(9) 0.087(4) Uani 0.67(2) 1 d D . P B 1
H34 H 0.6907 0.3518 -0.1479 0.131 Uiso 0.67(2) 1 calc R U P B 1
O34' O 0.647(2) 0.343(2) -0.0973(17) 0.087(4) Uani 0.33(2) 1 d D . P B 2
H34' H 0.6894 0.3427 -0.1524 0.131 Uiso 0.33(2) 1 calc R U P B 2
C14 C 0.6115(6) 0.5047(5) 0.1360(4) 0.0688(17) Uani 1 1 d D . . . .
H14A H 0.6822 0.5367 0.1022 0.083 Uiso 0.665(13) 1 calc R U P C 1
H14B H 0.5434 0.4882 0.0810 0.083 Uiso 0.665(13) 1 calc R U P C 1
H14C H 0.6863 0.5594 0.1478 0.083 Uiso 0.335(13) 1 calc R U P C 2
H14D H 0.5876 0.4866 0.0563 0.083 Uiso 0.335(13) 1 calc R U P C 2
C24 C 0.5810(10) 0.5969(6) 0.2357(7) 0.047(2) Uani 0.665(13) 1 d D . P C 1
H24A H 0.6559 0.6364 0.2771 0.056 Uiso 0.665(13) 1 calc R U P C 1
H24B H 0.5384 0.6597 0.2127 0.056 Uiso 0.665(13) 1 calc R U P C 1
C24' C 0.5182(17) 0.5685(16) 0.1996(13) 0.047(2) Uani 0.335(13) 1 d D . P C 2
H24C H 0.5364 0.6565 0.2094 0.056 Uiso 0.335(13) 1 calc R U P C 2
H24D H 0.4405 0.5445 0.1574 0.056 Uiso 0.335(13) 1 calc R U P C 2
C34 C 0.7666(4) 0.3883(6) 0.2032(4) 0.0628(15) Uani 1 1 d . . . . .
H34A H 0.7909 0.3046 0.1805 0.075 Uiso 1 1 calc R U . . .
H34B H 0.8191 0.4384 0.1659 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2127(4) 0.5665(7) 0.6776(4) 0.0747(19) Uani 1 1 d . . . . .
H44A H 0.1754 0.4824 0.6616 0.090 Uiso 1 1 calc R U . . .
H44B H 0.1547 0.6160 0.6523 0.090 Uiso 1 1 calc R U . . .
O15 O 0.4525(2) 0.3908(2) 0.43483(19) 0.0235(5) Uani 1 1 d . . . . .
C31 C 0.5524(11) -0.0401(7) 0.2011(9) 0.122(5) Uani 0.796(8) 1 d D . P D 1
H31A H 0.5548 0.0102 0.1480 0.183 Uiso 0.796(8) 1 calc R U P D 1
H31B H 0.5828 -0.1182 0.1667 0.183 Uiso 0.796(8) 1 calc R U P D 1
H31C H 0.4695 -0.0531 0.2227 0.183 Uiso 0.796(8) 1 calc R U P D 1
C41 C 0.6362(10) -0.0443(7) 0.3951(7) 0.091(3) Uani 0.796(8) 1 d D . P D 1
H41A H 0.6886 0.0046 0.4565 0.136 Uiso 0.796(8) 1 calc R U P D 1
H41B H 0.5555 -0.0574 0.4218 0.136 Uiso 0.796(8) 1 calc R U P D 1
H41C H 0.6688 -0.1225 0.3659 0.136 Uiso 0.796(8) 1 calc R U P D 1
C51 C 0.7622(8) 0.0293(7) 0.2583(8) 0.095(3) Uani 0.796(8) 1 d D . P D 1
H51A H 0.8183 0.0696 0.3202 0.143 Uiso 0.796(8) 1 calc R U P D 1
H51B H 0.7847 -0.0527 0.2259 0.143 Uiso 0.796(8) 1 calc R U P D 1
H51C H 0.7653 0.0753 0.2017 0.143 Uiso 0.796(8) 1 calc R U P D 1
C31' C 0.657(4) -0.011(3) 0.1834(18) 0.122(5) Uani 0.204(8) 1 d D . P D 2
H31D H 0.6028 0.0256 0.1417 0.183 Uiso 0.204(8) 1 calc R U P D 2
H31E H 0.7405 0.0174 0.1743 0.183 Uiso 0.204(8) 1 calc R U P D 2
H31F H 0.6468 -0.0995 0.1555 0.183 Uiso 0.204(8) 1 calc R U P D 2
C41' C 0.500(2) -0.042(2) 0.318(3) 0.091(3) Uani 0.204(8) 1 d D . P D 2
H41D H 0.4808 -0.0199 0.3965 0.136 Uiso 0.204(8) 1 calc R U P D 2
H41E H 0.4388 -0.0152 0.2744 0.136 Uiso 0.204(8) 1 calc R U P D 2
H41F H 0.5017 -0.1299 0.2924 0.136 Uiso 0.204(8) 1 calc R U P D 2
C51' C 0.702(3) -0.023(4) 0.389(3) 0.095(3) Uani 0.204(8) 1 d D . P D 2
H51D H 0.6707 0.0086 0.4625 0.143 Uiso 0.204(8) 1 calc R U P D 2
H51E H 0.6929 -0.1115 0.3696 0.143 Uiso 0.204(8) 1 calc R U P D 2
H51F H 0.7866 0.0054 0.3884 0.143 Uiso 0.204(8) 1 calc R U P D 2
C15 C 0.3637(3) 0.2938(3) 0.4475(3) 0.0335(8) Uani 1 1 d . . . . .
H15A H 0.3311 0.3157 0.5218 0.050 Uiso 1 1 calc R U . . .
H15B H 0.2984 0.2829 0.3916 0.050 Uiso 1 1 calc R U . . .
H15C H 0.4025 0.2183 0.4377 0.050 Uiso 1 1 calc R U . . .


_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 O24 2.270(2) . ?
Tb1 O14 2.273(2) . ?
Tb1 O12 2.359(3) . ?
Tb1 O21 2.381(3) . ?
Tb1 O23 2.402(2) . ?
Tb1 O15 2.452(2) . ?
Tb1 O15 2.455(2) 2_666 ?
Tb1 O13 2.461(2) . ?
Tb1 C13 2.792(4) . ?
Tb1 Co2 3.3023(6) . ?
Tb1 Co2 3.3023(6) 2_666 ?
Co2 O24 1.881(2) 2_666 ?
Co2 O14 1.887(2) . ?
Co2 O11 1.908(2) . ?
Co2 O22 1.913(3) . ?
Co2 O15 1.937(2) . ?
Co2 N14 1.991(3) . ?
Co2 Tb1 3.3024(6) 2_666 ?
O22 C12 1.269(4) . ?
O12 C12 1.241(4) . ?
C12 C22 1.535(6) . ?
C22 C32 1.477(17) . ?
C22 C32' 1.483(16) . ?
C22 C52 1.505(12) . ?
C22 C42' 1.513(10) . ?
C22 C52' 1.591(11) . ?
C22 C42 1.602(12) . ?
O13 C13 1.265(4) . ?
O23 C13 1.258(4) . ?
O11 C11 1.275(4) . ?
O21 C11 1.237(4) 2_666 ?
C11 O21 1.237(4) 2_666 ?
C11 C21 1.526(5) . ?
C21 C31' 1.447(19) . ?
C21 C31 1.472(9) . ?
C21 C41 1.514(8) . ?
C21 C51' 1.52(2) . ?
C21 C51 1.559(9) . ?
C21 C41' 1.578(19) . ?
C13 C23 1.510(5) . ?
C23 C43 1.489(7) . ?
C23 C33 1.507(7) . ?
C23 C53 1.543(6) . ?
N14 C14 1.480(5) . ?
N14 C34 1.475(5) . ?
N14 C54 1.488(5) . ?
O14 C24 1.394(6) . ?
O14 C24' 1.399(12) . ?
O24 C44 1.376(5) . ?
O24 Co2 1.881(2) 2_666 ?
C54 C64 1.509(6) . ?
C64 O34 1.389(9) . ?
C64 O34' 1.367(15) . ?
C14 C24' 1.421(12) . ?
C14 C24 1.449(8) . ?
C34 C44 1.424(6) 2_666 ?
C44 C34 1.424(6) 2_666 ?
O15 C15 1.441(4) . ?
O15 Tb1 2.455(2) 2_666 ?

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
O24 Tb1 O14 143.12(8) . . ?
O24 Tb1 O12 111.66(9) . . ?
O14 Tb1 O12 78.68(9) . . ?
O24 Tb1 O21 78.70(9) . . ?
O14 Tb1 O21 111.97(9) . . ?
O12 Tb1 O21 147.78(9) . . ?
O24 Tb1 O23 80.71(9) . . ?
O14 Tb1 O23 135.67(9) . . ?
O12 Tb1 O23 76.64(9) . . ?
O21 Tb1 O23 75.15(10) . . ?
O24 Tb1 O15 80.95(8) . . ?
O14 Tb1 O15 68.14(8) . . ?
O12 Tb1 O15 72.88(8) . . ?
O21 Tb1 O15 139.24(8) . . ?
O23 Tb1 O15 135.19(9) . . ?
O24 Tb1 O15 67.93(8) . 2_666 ?
O14 Tb1 O15 81.17(8) . 2_666 ?
O12 Tb1 O15 138.86(8) . 2_666 ?
O21 Tb1 O15 73.29(8) . 2_666 ?
O23 Tb1 O15 138.93(8) . 2_666 ?
O15 Tb1 O15 66.39(9) . 2_666 ?
O24 Tb1 O13 131.67(8) . . ?
O14 Tb1 O13 84.83(8) . . ?
O12 Tb1 O13 75.55(10) . . ?
O21 Tb1 O13 75.33(9) . . ?
O23 Tb1 O13 53.61(9) . . ?
O15 Tb1 O13 141.63(8) . . ?
O15 Tb1 O13 137.54(9) 2_666 . ?
O24 Tb1 C13 106.04(10) . . ?
O14 Tb1 C13 110.85(10) . . ?
O12 Tb1 C13 75.16(10) . . ?
O21 Tb1 C13 72.64(11) . . ?
O23 Tb1 C13 26.70(10) . . ?
O15 Tb1 C13 147.54(10) . . ?
O15 Tb1 C13 145.91(10) 2_666 . ?
O13 Tb1 C13 26.93(10) . . ?
O24 Tb1 Co2 116.04(6) . . ?
O14 Tb1 Co2 33.54(6) . . ?
O12 Tb1 Co2 66.62(6) . . ?
O21 Tb1 Co2 138.00(7) . . ?
O23 Tb1 Co2 143.03(7) . . ?
O15 Tb1 Co2 35.62(5) . . ?
O15 Tb1 Co2 76.82(5) 2_666 . ?
O13 Tb1 Co2 110.56(6) . . ?
C13 Tb1 Co2 130.78(8) . . ?
O24 Tb1 Co2 33.37(6) . 2_666 ?
O14 Tb1 Co2 116.30(6) . 2_666 ?
O12 Tb1 Co2 137.58(7) . 2_666 ?
O21 Tb1 Co2 66.76(6) . 2_666 ?
O23 Tb1 Co2 106.75(7) . 2_666 ?
O15 Tb1 Co2 76.87(5) . 2_666 ?
O15 Tb1 Co2 35.63(5) 2_666 2_666 ?
O13 Tb1 Co2 141.21(6) . 2_666 ?
C13 Tb1 Co2 126.09(8) . 2_666 ?
Co2 Tb1 Co2 103.120(15) . 2_666 ?
O24 Co2 O14 90.23(11) 2_666 . ?
O24 Co2 O11 91.28(11) 2_666 . ?
O14 Co2 O11 176.81(10) . . ?
O24 Co2 O22 176.92(10) 2_666 . ?
O14 Co2 O22 92.48(11) . . ?
O11 Co2 O22 85.94(11) . . ?
O24 Co2 O15 87.65(10) 2_666 . ?
O14 Co2 O15 87.77(10) . . ?
O11 Co2 O15 95.10(10) . . ?
O22 Co2 O15 93.91(10) . . ?
O24 Co2 N14 86.31(12) 2_666 . ?
O14 Co2 N14 87.10(11) . . ?
O11 Co2 N14 90.20(11) . . ?
O22 Co2 N14 92.36(12) . . ?
O15 Co2 N14 172.06(12) . . ?
O24 Co2 Tb1 97.54(7) 2_666 . ?
O14 Co2 Tb1 41.73(7) . . ?
O11 Co2 Tb1 140.69(8) . . ?
O22 Co2 Tb1 85.47(7) . . ?
O15 Co2 Tb1 47.48(7) . . ?
N14 Co2 Tb1 128.42(9) . . ?
O24 Co2 Tb1 41.58(7) 2_666 2_666 ?
O14 Co2 Tb1 97.84(7) . 2_666 ?
O11 Co2 Tb1 85.14(8) . 2_666 ?
O22 Co2 Tb1 139.22(8) . 2_666 ?
O15 Co2 Tb1 47.59(7) . 2_666 ?
N14 Co2 Tb1 127.34(9) . 2_666 ?
Tb1 Co2 Tb1 76.881(15) . 2_666 ?
C12 O22 Co2 126.9(2) . . ?
C12 O12 Tb1 133.3(2) . . ?
O12 C12 O22 126.6(4) . . ?
O12 C12 C22 118.1(3) . . ?
O22 C12 C22 115.3(3) . . ?
C32 C22 C52 121.7(19) . . ?
C32' C22 C42' 126(2) . . ?
C32 C22 C12 111(3) . . ?
C32' C22 C12 108(2) . . ?
C52 C22 C12 107.5(6) . . ?
C42' C22 C12 111.8(5) . . ?
C32' C22 C52' 101.8(14) . . ?
C42' C22 C52' 100.8(8) . . ?
C12 C22 C52' 105.4(5) . . ?
C32 C22 C42 105(2) . . ?
C52 C22 C42 101.8(9) . . ?
C12 C22 C42 108.2(5) . . ?
C13 O13 Tb1 91.3(2) . . ?
C13 O23 Tb1 94.2(2) . . ?
C11 O11 Co2 128.2(2) . . ?
C11 O21 Tb1 131.5(2) 2_666 . ?
O21 C11 O11 126.0(3) 2_666 . ?
O21 C11 C21 120.3(3) 2_666 . ?
O11 C11 C21 113.7(3) . . ?
C31 C21 C41 116.5(7) . . ?
C31' C21 C51' 121(2) . . ?
C31' C21 C11 116.0(14) . . ?
C31 C21 C11 113.0(4) . . ?
C41 C21 C11 110.9(4) . . ?
C51' C21 C11 110.6(16) . . ?
C31 C21 C51 104.7(7) . . ?
C41 C21 C51 105.3(6) . . ?
C11 C21 C51 105.5(4) . . ?
C31' C21 C41' 109(2) . . ?
C51' C21 C41' 98(2) . . ?
C11 C21 C41' 98.4(10) . . ?
O23 C13 O13 120.8(3) . . ?
O23 C13 C23 119.3(3) . . ?
O13 C13 C23 119.9(3) . . ?
O23 C13 Tb1 59.09(18) . . ?
O13 C13 Tb1 61.76(18) . . ?
C23 C13 Tb1 176.9(3) . . ?
C43 C23 C33 109.2(5) . . ?
C43 C23 C13 107.5(4) . . ?
C33 C23 C13 110.7(4) . . ?
C43 C23 C53 109.4(4) . . ?
C33 C23 C53 109.9(5) . . ?
C13 C23 C53 110.1(3) . . ?
C14 N14 C34 113.5(4) . . ?
C14 N14 C54 110.0(4) . . ?
C34 N14 C54 109.8(3) . . ?
C14 N14 Co2 105.0(2) . . ?
C34 N14 Co2 104.9(2) . . ?
C54 N14 Co2 113.4(3) . . ?
C24 O14 Co2 112.1(3) . . ?
C24' O14 Co2 109.4(6) . . ?
C24 O14 Tb1 143.1(3) . . ?
C24' O14 Tb1 132.7(6) . . ?
Co2 O14 Tb1 104.73(10) . . ?
C44 O24 Co2 114.1(3) . 2_666 ?
C44 O24 Tb1 137.0(3) . . ?
Co2 O24 Tb1 105.05(11) 2_666 . ?
N14 C54 C64 117.7(4) . . ?
O34 C64 C54 115.2(6) . . ?
O34' C64 C54 103.2(10) . . ?
C24' C14 N14 115.7(6) . . ?
C24 C14 N14 112.1(4) . . ?
O14 C24 C14 111.2(5) . . ?
O14 C24' C14 112.6(10) . . ?
C44 C34 N14 114.8(4) 2_666 . ?
O24 C44 C34 114.4(4) . 2_666 ?
C15 O15 Co2 121.2(2) . . ?
C15 O15 Tb1 113.71(19) . . ?
Co2 O15 Tb1 96.91(9) . . ?
C15 O15 Tb1 112.9(2) . 2_666 ?
Co2 O15 Tb1 96.79(9) . 2_666 ?
Tb1 O15 Tb1 113.61(9) . 2_666 ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.108

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1489636'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Co2 N2 O20 Yb2'
_chemical_formula_weight         1427.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9901(6)
_cell_length_b                   11.2049(5)
_cell_length_c                   12.1420(4)
_cell_angle_alpha                105.440(3)
_cell_angle_beta                 90.945(4)
_cell_angle_gamma                93.375(4)
_cell_volume                     1437.94(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(3)
_cell_measurement_reflns_used    10809
_cell_measurement_theta_min      3.8850
_cell_measurement_theta_max      28.7130

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.858
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(3)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            18209
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.715
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6196
_reflns_number_gt                5605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_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)+(0.0307P)²+0.6483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     344
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.057
_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
C12 C 0.6053(4) -0.3426(3) 0.3519(3) 0.0344(8) Uani 1 1 d . . . . .
C11 C 0.2878(4) -0.1553(3) 0.2240(3) 0.0346(8) Uani 1 1 d . . . . .
C13 C 0.1781(4) 0.2010(4) 0.3709(3) 0.0363(8) Uani 1 1 d . . . . .
C15 C 0.3674(4) -0.2057(3) 0.4502(3) 0.0373(9) Uani 1 1 d . . . . .
H15A H 0.3351 -0.1828 0.5253 0.056 Uiso 1 1 calc R U . . .
H15B H 0.3021 -0.2175 0.3940 0.056 Uiso 1 1 calc R U . . .
H15C H 0.4077 -0.2814 0.4398 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6351(5) -0.4773(4) 0.3054(4) 0.0521(12) Uani 1 1 d D . . . .
C21 C 0.1877(4) -0.2366(4) 0.1432(4) 0.0512(11) Uani 1 1 d D . . . .
C14 C 0.6107(6) 0.0074(5) 0.1406(4) 0.0689(16) Uani 1 1 d D . . . .
H14A H 0.6821 0.0397 0.1094 0.083 Uiso 0.572(10) 1 calc R U P A 1
H14B H 0.5451 -0.0082 0.0831 0.083 Uiso 0.572(10) 1 calc R U P A 1
H14C H 0.6845 0.0618 0.1560 0.083 Uiso 0.428(10) 1 calc R U P A 2
H14D H 0.5901 -0.0092 0.0597 0.083 Uiso 0.428(10) 1 calc R U P A 2
C24 C 0.5762(10) 0.0992(7) 0.2398(7) 0.0447(19) Uani 0.572(10) 1 d D . P A 1
H24A H 0.6488 0.1405 0.2830 0.054 Uiso 0.572(10) 1 calc R U P A 1
H24B H 0.5318 0.1610 0.2163 0.054 Uiso 0.572(10) 1 calc R U P A 1
C24' C 0.5150(12) 0.0721(12) 0.2031(10) 0.0447(19) Uani 0.428(10) 1 d D . P A 2
H24C H 0.5321 0.1607 0.2154 0.054 Uiso 0.428(10) 1 calc R U P A 2
H24D H 0.4388 0.0486 0.1591 0.054 Uiso 0.428(10) 1 calc R U P A 2
C23 C 0.0754(4) 0.2669(4) 0.3370(3) 0.0437(10) Uani 1 1 d . . . . .
C31 C 0.2236(9) -0.3748(7) 0.1136(10) 0.093(3) Uani 0.679(7) 1 d D . P B 1
H31A H 0.3004 -0.3813 0.0766 0.140 Uiso 0.679(7) 1 calc R U P B 1
H31B H 0.2303 -0.4006 0.1826 0.140 Uiso 0.679(7) 1 calc R U P B 1
H31C H 0.1620 -0.4269 0.0634 0.140 Uiso 0.679(7) 1 calc R U P B 1
C41 C 0.1893(14) -0.2029(12) 0.0326(8) 0.130(6) Uani 0.679(7) 1 d D . P B 1
H41A H 0.2698 -0.2101 0.0029 0.194 Uiso 0.679(7) 1 calc R U P B 1
H41B H 0.1324 -0.2578 -0.0210 0.194 Uiso 0.679(7) 1 calc R U P B 1
H41C H 0.1669 -0.1190 0.0445 0.194 Uiso 0.679(7) 1 calc R U P B 1
C51 C 0.0687(9) -0.2299(14) 0.2002(12) 0.137(6) Uani 0.679(7) 1 d D . P B 1
H51A H 0.0772 -0.2532 0.2704 0.206 Uiso 0.679(7) 1 calc R U P B 1
H51B H 0.0433 -0.1466 0.2163 0.206 Uiso 0.679(7) 1 calc R U P B 1
H51C H 0.0088 -0.2854 0.1508 0.206 Uiso 0.679(7) 1 calc R U P B 1
C31' C 0.2344(17) -0.3057(19) 0.0298(16) 0.093(3) Uani 0.321(7) 1 d D . P B 2
H31D H 0.2857 -0.2501 0.0000 0.140 Uiso 0.321(7) 1 calc R U P B 2
H31E H 0.2806 -0.3725 0.0396 0.140 Uiso 0.321(7) 1 calc R U P B 2
H31F H 0.1668 -0.3387 -0.0227 0.140 Uiso 0.321(7) 1 calc R U P B 2
C41' C 0.108(2) -0.1411(18) 0.1062(19) 0.130(6) Uani 0.321(7) 1 d D . P B 2
H41D H 0.1555 -0.0976 0.0618 0.194 Uiso 0.321(7) 1 calc R U P B 2
H41E H 0.0383 -0.1846 0.0611 0.194 Uiso 0.321(7) 1 calc R U P B 2
H41F H 0.0808 -0.0828 0.1730 0.194 Uiso 0.321(7) 1 calc R U P B 2
C51' C 0.108(2) -0.297(3) 0.209(2) 0.137(6) Uani 0.321(7) 1 d D . P B 2
H51D H 0.0880 -0.2374 0.2786 0.206 Uiso 0.321(7) 1 calc R U P B 2
H51E H 0.0339 -0.3294 0.1652 0.206 Uiso 0.321(7) 1 calc R U P B 2
H51F H 0.1477 -0.3632 0.2275 0.206 Uiso 0.321(7) 1 calc R U P B 2
C33 C 0.0104(5) 0.1823(6) 0.2315(5) 0.0837(18) Uani 1 1 d . . . . .
H33A H -0.0558 0.2235 0.2087 0.125 Uiso 1 1 calc R U . . .
H33B H 0.0667 0.1623 0.1706 0.125 Uiso 1 1 calc R U . . .
H33C H -0.0207 0.1074 0.2483 0.125 Uiso 1 1 calc R U . . .
C34 C 0.7654(4) -0.1119(5) 0.2039(3) 0.0596(13) Uani 1 1 d . . . . .
H34A H 0.7897 -0.1966 0.1824 0.072 Uiso 1 1 calc R U . . .
H34B H 0.8172 -0.0642 0.1650 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1221(6) 0.3878(5) 0.3105(5) 0.0826(18) Uani 1 1 d . . . . .
H43A H 0.0544 0.4282 0.2890 0.124 Uiso 1 1 calc R U . . .
H43B H 0.1636 0.4417 0.3771 0.124 Uiso 1 1 calc R U . . .
H43C H 0.1775 0.3693 0.2488 0.124 Uiso 1 1 calc R U . . .
C44 C 0.7852(4) -0.0619(6) 0.3253(4) 0.0695(16) Uani 1 1 d . . . . .
H44A H 0.8463 -0.1080 0.3516 0.083 Uiso 1 1 calc R U . . .
H44B H 0.8174 0.0236 0.3405 0.083 Uiso 1 1 calc R U . . .
C53 C -0.0176(5) 0.2966(7) 0.4338(5) 0.086(2) Uani 1 1 d . . . . .
H53A H -0.0831 0.3389 0.4111 0.129 Uiso 1 1 calc R U . . .
H53B H -0.0497 0.2207 0.4481 0.129 Uiso 1 1 calc R U . . .
H53C H 0.0223 0.3486 0.5022 0.129 Uiso 1 1 calc R U . . .
N14 N 0.6379(3) -0.1111(3) 0.1644(2) 0.0309(6) Uani 1 1 d . . . . .
C32 C 0.5522(11) -0.5436(7) 0.2074(8) 0.120(5) Uani 0.814(8) 1 d D . P C 1
H32A H 0.5514 -0.4970 0.1516 0.180 Uiso 0.814(8) 1 calc R U P C 1
H32B H 0.5805 -0.6242 0.1735 0.180 Uiso 0.814(8) 1 calc R U P C 1
H32C H 0.4712 -0.5524 0.2340 0.180 Uiso 0.814(8) 1 calc R U P C 1
C42 C 0.6448(10) -0.5411(7) 0.4000(7) 0.089(3) Uani 0.814(8) 1 d D . P C 1
H42A H 0.6997 -0.4924 0.4595 0.133 Uiso 0.814(8) 1 calc R U P C 1
H42B H 0.5657 -0.5498 0.4306 0.133 Uiso 0.814(8) 1 calc R U P C 1
H42C H 0.6750 -0.6217 0.3701 0.133 Uiso 0.814(8) 1 calc R U P C 1
C52 C 0.7648(8) -0.4720(7) 0.2567(8) 0.101(3) Uani 0.814(8) 1 d D . P C 1
H52A H 0.8219 -0.4298 0.3171 0.151 Uiso 0.814(8) 1 calc R U P C 1
H52B H 0.7885 -0.5548 0.2241 0.151 Uiso 0.814(8) 1 calc R U P C 1
H52C H 0.7641 -0.4281 0.1987 0.151 Uiso 0.814(8) 1 calc R U P C 1
C32' C 0.644(5) -0.518(3) 0.1812(17) 0.120(5) Uani 0.186(8) 1 d D . P C 2
H32D H 0.6627 -0.6036 0.1587 0.180 Uiso 0.186(8) 1 calc R U P C 2
H32E H 0.5674 -0.5090 0.1457 0.180 Uiso 0.186(8) 1 calc R U P C 2
H32F H 0.7070 -0.4683 0.1575 0.180 Uiso 0.186(8) 1 calc R U P C 2
C42' C 0.507(2) -0.543(2) 0.317(3) 0.089(3) Uani 0.186(8) 1 d D . P C 2
H42D H 0.4870 -0.5245 0.3959 0.133 Uiso 0.186(8) 1 calc R U P C 2
H42E H 0.4462 -0.5125 0.2752 0.133 Uiso 0.186(8) 1 calc R U P C 2
H42F H 0.5097 -0.6307 0.2860 0.133 Uiso 0.186(8) 1 calc R U P C 2
C52' C 0.706(4) -0.525(4) 0.392(3) 0.101(3) Uani 0.186(8) 1 d D . P C 2
H52D H 0.6838 -0.4830 0.4677 0.151 Uiso 0.186(8) 1 calc R U P C 2
H52E H 0.6881 -0.6124 0.3781 0.151 Uiso 0.186(8) 1 calc R U P C 2
H52F H 0.7921 -0.5088 0.3839 0.151 Uiso 0.186(8) 1 calc R U P C 2
O11 O 0.5732(2) -0.2900(2) 0.27552(19) 0.0335(6) Uani 1 1 d . . . . .
O12 O 0.2557(2) -0.0681(2) 0.3028(2) 0.0381(6) Uani 1 1 d . . . . .
O13 O 0.2765(3) 0.1947(2) 0.3174(2) 0.0403(6) Uani 1 1 d . . . . .
O14 O 0.5031(2) 0.0451(2) 0.30926(18) 0.0281(5) Uani 1 1 d D . . . .
O15 O 0.4536(2) -0.1085(2) 0.43714(18) 0.0266(5) Uani 1 1 d . . . . .
O21 O 0.6149(3) -0.2927(2) 0.4560(2) 0.0383(6) Uani 1 1 d . . . . .
O22 O 0.3958(2) -0.1850(2) 0.20193(19) 0.0327(5) Uani 1 1 d . . . . .
O23 O 0.1664(2) 0.1497(2) 0.4512(2) 0.0398(6) Uani 1 1 d . . . . .
O24 O 0.6813(2) -0.0660(2) 0.38684(18) 0.0280(5) Uani 1 1 d . . . . .
C54 C 0.6090(5) -0.2171(4) 0.0614(3) 0.0560(13) Uani 1 1 d . . . . .
H54A H 0.5279 -0.2087 0.0328 0.067 Uiso 1 1 calc R U . . .
H54B H 0.6059 -0.2930 0.0856 0.067 Uiso 1 1 calc R U . . .
C64 C 0.6947(5) -0.2324(5) -0.0368(3) 0.0583(13) Uani 1 1 d D . . . .
H64A H 0.7730 -0.2539 -0.0124 0.070 Uiso 0.72(2) 1 calc R U P D 1
H64B H 0.6626 -0.3011 -0.0993 0.070 Uiso 0.72(2) 1 calc R U P D 1
H64C H 0.7780 -0.2064 -0.0095 0.070 Uiso 0.28(2) 1 calc R U P D 2
H64D H 0.6914 -0.3177 -0.0831 0.070 Uiso 0.28(2) 1 calc R U P D 2
O34 O 0.7129(14) -0.1277(7) -0.0773(7) 0.092(3) Uani 0.72(2) 1 d D . P D 1
H34 H 0.6974 -0.1465 -0.1463 0.138 Uiso 0.72(2) 1 calc R U P D 1
O34' O 0.650(3) -0.155(2) -0.0974(16) 0.092(3) Uani 0.28(2) 1 d D . P D 2
H34' H 0.6924 -0.1562 -0.1525 0.138 Uiso 0.28(2) 1 calc R U P D 2
Co2 Co 0.53804(4) -0.12095(4) 0.29681(3) 0.02448(10) Uani 1 1 d . . . . .
Yb1 Yb 0.36483(2) 0.08404(2) 0.44159(2) 0.02642(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 O21 1.238(4) . ?
C12 O11 1.279(4) . ?
C12 C22 1.522(5) . ?
C11 O12 1.245(4) . ?
C11 O22 1.265(4) . ?
C11 C21 1.540(5) . ?
C13 O23 1.261(4) . ?
C13 O13 1.267(4) . ?
C13 C23 1.494(5) . ?
C13 Yb1 2.743(4) . ?
C15 O15 1.443(4) . ?
C22 C32' 1.462(19) . ?
C22 C32 1.487(9) . ?
C22 C42 1.511(8) . ?
C22 C52' 1.52(2) . ?
C22 C52 1.557(9) . ?
C22 C42' 1.573(19) . ?
C21 C51' 1.455(18) . ?
C21 C51 1.486(9) . ?
C21 C41 1.490(10) . ?
C21 C31' 1.504(15) . ?
C21 C31 1.569(9) . ?
C21 C41' 1.573(17) . ?
C14 C24' 1.426(10) . ?
C14 C24 1.433(8) . ?
C14 N14 1.477(5) . ?
C24 O14 1.400(7) . ?
C24' O14 1.406(10) . ?
C23 C33 1.515(7) . ?
C23 C43 1.536(7) . ?
C23 C53 1.553(6) . ?
C34 C44 1.438(6) . ?
C34 N14 1.475(5) . ?
C44 O24 1.380(5) . ?
N14 C54 1.493(5) . ?
N14 Co2 1.985(3) . ?
O11 Co2 1.906(3) . ?
O12 Yb1 2.312(3) . ?
O13 Yb1 2.417(3) . ?
O14 Co2 1.889(2) . ?
O14 Yb1 2.206(2) . ?
O15 Co2 1.930(2) . ?
O15 Yb1 2.408(2) . ?
O15 Yb1 2.419(3) 2_656 ?
O21 Yb1 2.333(3) 2_656 ?
O22 Co2 1.911(3) . ?
O23 Yb1 2.337(3) . ?
O24 Co2 1.877(2) . ?
O24 Yb1 2.210(2) 2_656 ?
C54 C64 1.512(6) . ?
C64 O34' 1.384(16) . ?
C64 O34 1.392(8) . ?
Co2 Yb1 3.2349(10) . ?
Co2 Yb1 3.2460(13) 2_656 ?
Yb1 O24 2.210(2) 2_656 ?
Yb1 O21 2.333(3) 2_656 ?
Yb1 O15 2.419(3) 2_656 ?
Yb1 Co2 3.2460(13) 2_656 ?
Yb1 Yb1 4.0409(12) 2_656 ?

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
O21 C12 O11 125.7(3) . . ?
O21 C12 C22 119.9(4) . . ?
O11 C12 C22 114.5(3) . . ?
O12 C11 O22 126.7(3) . . ?
O12 C11 C21 117.9(4) . . ?
O22 C11 C21 115.4(3) . . ?
O23 C13 O13 119.9(3) . . ?
O23 C13 C23 120.3(3) . . ?
O13 C13 C23 119.8(3) . . ?
O23 C13 Yb1 58.15(19) . . ?
O13 C13 Yb1 61.8(2) . . ?
C23 C13 Yb1 177.9(3) . . ?
C32 C22 C42 114.9(7) . . ?
C32' C22 C12 114.5(17) . . ?
C32 C22 C12 111.7(5) . . ?
C42 C22 C12 111.4(4) . . ?
C32' C22 C52' 126(2) . . ?
C12 C22 C52' 112.6(17) . . ?
C32 C22 C52 106.4(6) . . ?
C42 C22 C52 106.5(6) . . ?
C12 C22 C52 105.3(4) . . ?
C32' C22 C42' 99(2) . . ?
C12 C22 C42' 99.3(11) . . ?
C52' C22 C42' 98(2) . . ?
C51 C21 C41 115.9(10) . . ?
C51' C21 C31' 122.1(15) . . ?
C51' C21 C11 108.9(13) . . ?
C51 C21 C11 110.6(6) . . ?
C41 C21 C11 108.5(5) . . ?
C31' C21 C11 113.3(8) . . ?
C51 C21 C31 108.0(8) . . ?
C41 C21 C31 105.1(7) . . ?
C11 C21 C31 108.3(5) . . ?
C51' C21 C41' 105.0(15) . . ?
C31' C21 C41' 100.9(13) . . ?
C11 C21 C41' 104.4(8) . . ?
C24' C14 N14 116.5(5) . . ?
C24 C14 N14 113.2(4) . . ?
O14 C24 C14 110.9(6) . . ?
O14 C24' C14 111.0(8) . . ?
C13 C23 C33 108.6(4) . . ?
C13 C23 C43 111.2(4) . . ?
C33 C23 C43 109.2(4) . . ?
C13 C23 C53 110.2(3) . . ?
C33 C23 C53 108.2(4) . . ?
C43 C23 C53 109.4(4) . . ?
C44 C34 N14 113.9(4) . . ?
O24 C44 C34 113.7(4) . . ?
C34 N14 C14 112.7(4) . . ?
C34 N14 C54 110.1(3) . . ?
C14 N14 C54 110.6(4) . . ?
C34 N14 Co2 105.2(2) . . ?
C14 N14 Co2 105.3(2) . . ?
C54 N14 Co2 112.9(2) . . ?
C12 O11 Co2 127.6(2) . . ?
C11 O12 Yb1 132.4(2) . . ?
C13 O13 Yb1 90.7(2) . . ?
C24 O14 Co2 112.3(3) . . ?
C24' O14 Co2 110.5(5) . . ?
C24 O14 Yb1 143.5(3) . . ?
C24' O14 Yb1 133.3(5) . . ?
Co2 O14 Yb1 104.08(10) . . ?
C15 O15 Co2 121.67(19) . . ?
C15 O15 Yb1 114.3(2) . . ?
Co2 O15 Yb1 95.82(9) . . ?
C15 O15 Yb1 113.3(2) . 2_656 ?
Co2 O15 Yb1 95.90(10) . 2_656 ?
Yb1 O15 Yb1 113.70(9) . 2_656 ?
C12 O21 Yb1 131.2(2) . 2_656 ?
C11 O22 Co2 126.1(2) . . ?
C13 O23 Yb1 94.6(2) . . ?
C44 O24 Co2 114.4(2) . . ?
C44 O24 Yb1 137.3(3) . 2_656 ?
Co2 O24 Yb1 104.85(10) . 2_656 ?
N14 C54 C64 117.3(4) . . ?
O34' C64 C54 102.6(11) . . ?
O34 C64 C54 114.5(5) . . ?
O24 Co2 O14 90.23(11) . . ?
O24 Co2 O11 91.38(11) . . ?
O14 Co2 O11 176.91(10) . . ?
O24 Co2 O22 177.01(11) . . ?
O14 Co2 O22 92.52(11) . . ?
O11 Co2 O22 85.81(11) . . ?
O24 Co2 O15 87.48(10) . . ?
O14 Co2 O15 87.78(9) . . ?
O11 Co2 O15 94.92(10) . . ?
O22 Co2 O15 93.78(10) . . ?
O24 Co2 N14 86.28(12) . . ?
O14 Co2 N14 86.88(11) . . ?
O11 Co2 N14 90.60(11) . . ?
O22 Co2 N14 92.71(12) . . ?
O15 Co2 N14 171.77(11) . . ?
O24 Co2 Yb1 97.32(8) . . ?
O14 Co2 Yb1 41.42(7) . . ?
O11 Co2 Yb1 140.82(8) . . ?
O22 Co2 Yb1 85.53(8) . . ?
O15 Co2 Yb1 47.76(7) . . ?
N14 Co2 Yb1 127.93(9) . . ?
O24 Co2 Yb1 41.16(7) . 2_656 ?
O14 Co2 Yb1 97.87(7) . 2_656 ?
O11 Co2 Yb1 85.07(7) . 2_656 ?
O22 Co2 Yb1 139.32(7) . 2_656 ?
O15 Co2 Yb1 47.84(8) . 2_656 ?
N14 Co2 Yb1 126.92(9) . 2_656 ?
Yb1 Co2 Yb1 77.15(2) . 2_656 ?
O14 Yb1 O24 143.80(9) . 2_656 ?
O14 Yb1 O12 80.58(9) . . ?
O24 Yb1 O12 109.91(9) 2_656 . ?
O14 Yb1 O21 110.04(9) . 2_656 ?
O24 Yb1 O21 80.50(9) 2_656 2_656 ?
O12 Yb1 O21 146.83(10) . 2_656 ?
O14 Yb1 O23 135.50(9) . . ?
O24 Yb1 O23 80.29(9) 2_656 . ?
O12 Yb1 O23 75.83(9) . . ?
O21 Yb1 O23 75.14(10) 2_656 . ?
O14 Yb1 O15 69.89(8) . . ?
O24 Yb1 O15 79.87(8) 2_656 . ?
O12 Yb1 O15 73.53(9) . . ?
O21 Yb1 O15 139.52(9) 2_656 . ?
O23 Yb1 O15 134.80(9) . . ?
O14 Yb1 O13 83.13(9) . . ?
O24 Yb1 O13 132.69(9) 2_656 . ?
O12 Yb1 O13 75.53(10) . . ?
O21 Yb1 O13 74.80(9) 2_656 . ?
O23 Yb1 O13 54.77(9) . . ?
O15 Yb1 O13 141.59(8) . . ?
O14 Yb1 O15 80.51(9) . 2_656 ?
O24 Yb1 O15 69.15(8) 2_656 2_656 ?
O12 Yb1 O15 139.41(9) . 2_656 ?
O21 Yb1 O15 73.70(9) 2_656 2_656 ?
O23 Yb1 O15 139.18(8) . 2_656 ?
O15 Yb1 O15 66.30(9) . 2_656 ?
O13 Yb1 O15 136.63(9) . 2_656 ?
O14 Yb1 C13 109.85(10) . . ?
O24 Yb1 C13 106.35(10) 2_656 . ?
O12 Yb1 C13 74.59(11) . . ?
O21 Yb1 C13 72.25(11) 2_656 . ?
O23 Yb1 C13 27.29(10) . . ?
O15 Yb1 C13 147.68(10) . . ?
O13 Yb1 C13 27.51(10) . . ?
O15 Yb1 C13 145.91(10) 2_656 . ?
O14 Yb1 Co2 34.50(6) . . ?
O24 Yb1 Co2 115.78(6) 2_656 . ?
O12 Yb1 Co2 67.91(7) . . ?
O21 Yb1 Co2 137.26(7) 2_656 . ?
O23 Yb1 Co2 143.46(7) . . ?
O15 Yb1 Co2 36.41(5) . . ?
O13 Yb1 Co2 109.72(6) . . ?
O15 Yb1 Co2 76.24(6) 2_656 . ?
C13 Yb1 Co2 130.63(8) . . ?
O14 Yb1 Co2 116.33(7) . 2_656 ?
O24 Yb1 Co2 33.99(6) 2_656 2_656 ?
O12 Yb1 Co2 136.92(7) . 2_656 ?
O21 Yb1 Co2 67.85(6) 2_656 2_656 ?
O23 Yb1 Co2 106.61(6) . 2_656 ?
O15 Yb1 Co2 76.16(5) . 2_656 ?
O13 Yb1 Co2 141.87(6) . 2_656 ?
O15 Yb1 Co2 36.26(5) 2_656 2_656 ?
C13 Yb1 Co2 126.51(7) . 2_656 ?
Co2 Yb1 Co2 102.86(2) . 2_656 ?
O14 Yb1 Yb1 72.33(7) . 2_656 ?
O24 Yb1 Yb1 71.47(6) 2_656 2_656 ?
O12 Yb1 Yb1 106.60(7) . 2_656 ?
O21 Yb1 Yb1 106.57(7) 2_656 2_656 ?
O23 Yb1 Yb1 150.79(6) . 2_656 ?
O15 Yb1 Yb1 33.24(5) . 2_656 ?
O13 Yb1 Yb1 154.43(6) . 2_656 ?
O15 Yb1 Yb1 33.06(5) 2_656 2_656 ?
C13 Yb1 Yb1 177.73(7) . 2_656 ?
Co2 Yb1 Yb1 51.55(2) . 2_656 ?
Co2 Yb1 Yb1 51.306(11) 2_656 2_656 ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1489638'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H90 Co2 Gd2 N2 O21'
_chemical_formula_weight         1427.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3082(10)
_cell_length_b                   15.7274(13)
_cell_length_c                   20.7623(18)
_cell_angle_alpha                76.602(7)
_cell_angle_beta                 80.498(7)
_cell_angle_gamma                76.496(8)
_cell_volume                     3161.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      3.5713
_cell_measurement_theta_max      28.8555

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            39632
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13655
_reflns_number_gt                10291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-2014 (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)+(0.0297P)²+0.1144P] 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         13655
_refine_ls_number_parameters     802
_refine_ls_number_restraints     905
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.56198(2) 0.11564(2) -0.05704(2) 0.02929(7) Uani 1 1 d . U . . .
Gd2 Gd 0.50457(2) 0.37751(2) -0.52535(2) 0.02835(7) Uani 1 1 d . U . . .
Co3 Co 0.41776(6) 0.43730(4) -0.37679(3) 0.02865(14) Uani 1 1 d . U . . .
Co4 Co 0.46232(6) 0.06716(4) 0.10607(3) 0.03065(15) Uani 1 1 d . U . . .
O1 O 0.4133(3) 0.2376(2) -0.01649(15) 0.0447(8) Uani 1 1 d . U . . .
O2 O 0.3838(3) 0.1927(2) 0.09450(14) 0.0414(8) Uani 1 1 d . U . . .
O3 O 0.6166(3) 0.0903(2) 0.04885(13) 0.0352(7) Uani 1 1 d . U . . .
O4 O 0.5412(3) -0.0554(2) 0.12211(13) 0.0331(7) Uani 1 1 d . U . . .
O5 O 0.6242(5) 0.0881(4) 0.3109(2) 0.116(2) Uani 1 1 d . U . . .
H5 H 0.6543 0.1097 0.3362 0.175 Uiso 1 1 calc R U . . .
O6 O 0.3040(3) 0.0504(2) 0.16546(14) 0.0394(8) Uani 1 1 d . U . . .
O7 O 0.3933(3) 0.04941(19) 0.03022(12) 0.0286(7) Uani 1 1 d . U . . .
O8 O 0.7386(3) 0.0694(2) -0.13850(15) 0.0450(8) Uani 1 1 d . U . . .
O9 O 0.7255(3) 0.2033(2) -0.06431(15) 0.0450(8) Uani 1 1 d . U . . .
O10B O 0.737(5) 0.285(3) -0.1680(12) 0.066(6) Uani 0.5 1 d . U P A 1
O10A O 0.721(5) 0.303(3) -0.1572(12) 0.066(6) Uani 0.5 1 d . U P A 2
H10A H 0.6367 0.2918 -0.1539 0.099 Uiso 0.5 1 d R U P A 2
O11 O 0.5169(3) 0.2368(2) -0.15565(14) 0.0404(8) Uani 1 1 d . U . . .
H11 H 0.5774 0.2684 -0.1671 0.061 Uiso 0.5 1 d R U P B 1
O12 O 0.5483(3) 0.35401(19) -0.41653(13) 0.0314(7) Uani 1 1 d D U . . .
O13 O 0.5456(3) 0.50854(19) -0.38474(13) 0.0307(7) Uani 1 1 d . U . . .
O14 O 0.2825(3) 0.5154(2) -0.33110(13) 0.0362(7) Uani 1 1 d . U . . .
O15 O 0.3044(3) 0.6496(2) -0.39391(15) 0.0450(8) Uani 1 1 d . U . . .
O16 O 0.3770(3) 0.50033(19) -0.46529(12) 0.0286(7) Uani 1 1 d . U . . .
O17 O 0.4158(3) 0.3080(2) -0.59953(15) 0.0464(9) Uani 1 1 d . U . . .
H17 H 0.4773 0.2574 -0.5981 0.070 Uiso 0.5 1 d R U P C 1
O18 O 0.6003(3) 0.2234(2) -0.49882(15) 0.0421(8) Uani 1 1 d . U . . .
O19A O 0.596(2) 0.1636(17) -0.5841(8) 0.049(4) Uani 0.5 1 d . U P D 1
O19B O 0.563(2) 0.1486(17) -0.5699(8) 0.049(4) Uani 0.5 1 d . U P D 2
H19B H 0.4911 0.1993 -0.5744 0.074 Uiso 0.5 1 d R U P D 2
O20 O 0.2838(3) 0.3664(2) -0.36529(14) 0.0357(7) Uani 1 1 d . U . . .
O21 O 0.3065(3) 0.3322(2) -0.46583(15) 0.0413(8) Uani 1 1 d . U . . .
N1 N 0.5561(4) 0.0760(3) 0.17994(17) 0.0412(10) Uani 1 1 d . U . . .
N2 N 0.4866(4) 0.3726(3) -0.29019(16) 0.0345(9) Uani 1 1 d . U . . .
C1 C 0.3762(5) 0.2516(3) 0.0415(2) 0.0417(11) Uani 1 1 d . U . . .
C2 C 0.3149(7) 0.3470(4) 0.0497(3) 0.0626(15) Uani 1 1 d D U . . .
C3 C 0.280(2) 0.3546(11) 0.1225(6) 0.100(6) Uani 0.462(10) 1 d D U P E 1
H3A H 0.3580 0.3311 0.1453 0.150 Uiso 0.462(10) 1 calc R U P E 1
H3B H 0.2471 0.4162 0.1253 0.150 Uiso 0.462(10) 1 calc R U P E 1
H3C H 0.2110 0.3214 0.1429 0.150 Uiso 0.462(10) 1 calc R U P E 1
C3' C 0.1784(14) 0.3466(10) 0.0925(9) 0.113(5) Uani 0.538(10) 1 d D U P E 2
H3'A H 0.1194 0.3284 0.0694 0.170 Uiso 0.538(10) 1 calc R U P E 2
H3'B H 0.1906 0.3056 0.1342 0.170 Uiso 0.538(10) 1 calc R U P E 2
H3'C H 0.1399 0.4054 0.1006 0.170 Uiso 0.538(10) 1 calc R U P E 2
C4 C 0.4240(18) 0.4014(10) 0.0191(11) 0.107(6) Uani 0.462(10) 1 d D U P E 1
H4A H 0.4993 0.3803 0.0444 0.160 Uiso 0.462(10) 1 calc R U P E 1
H4B H 0.4525 0.3946 -0.0262 0.160 Uiso 0.462(10) 1 calc R U P E 1
H4C H 0.3882 0.4633 0.0200 0.160 Uiso 0.462(10) 1 calc R U P E 1
C4' C 0.4025(19) 0.3758(9) 0.0882(9) 0.111(5) Uani 0.538(10) 1 d D U P E 2
H4'A H 0.4141 0.3338 0.1296 0.166 Uiso 0.538(10) 1 calc R U P E 2
H4'B H 0.4885 0.3781 0.0626 0.166 Uiso 0.538(10) 1 calc R U P E 2
H4'C H 0.3609 0.4339 0.0972 0.166 Uiso 0.538(10) 1 calc R U P E 2
C5 C 0.1992(18) 0.3820(13) 0.0088(11) 0.110(6) Uani 0.462(10) 1 d D U P E 1
H5A H 0.2290 0.3750 -0.0363 0.166 Uiso 0.462(10) 1 calc R U P E 1
H5B H 0.1292 0.3493 0.0272 0.166 Uiso 0.462(10) 1 calc R U P E 1
H5C H 0.1653 0.4441 0.0095 0.166 Uiso 0.462(10) 1 calc R U P E 1
C5' C 0.294(2) 0.4117(9) -0.0160(6) 0.118(6) Uani 0.538(10) 1 d D U P E 2
H5'A H 0.2382 0.3919 -0.0396 0.178 Uiso 0.538(10) 1 calc R U P E 2
H5'B H 0.2520 0.4699 -0.0077 0.178 Uiso 0.538(10) 1 calc R U P E 2
H5'C H 0.3797 0.4142 -0.0422 0.178 Uiso 0.538(10) 1 calc R U P E 2
C6 C 0.7173(5) 0.1020(5) 0.0813(2) 0.0667(18) Uani 1 1 d . U . . .
H6A H 0.7628 0.1472 0.0531 0.080 Uiso 1 1 calc R U . . .
H6B H 0.7830 0.0466 0.0897 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6580(6) 0.1297(4) 0.1457(2) 0.0568(15) Uani 1 1 d . U . . .
H7A H 0.7282 0.1208 0.1739 0.068 Uiso 1 1 calc R U . . .
H7B H 0.6161 0.1926 0.1373 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6232(6) -0.0168(4) 0.2086(3) 0.0624(16) Uani 1 1 d . U . . .
H8A H 0.7192 -0.0239 0.1951 0.075 Uiso 1 1 calc R U . . .
H8B H 0.6087 -0.0258 0.2569 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5751(7) -0.0837(4) 0.1881(3) 0.0676(18) Uani 1 1 d . U . . .
H9A H 0.6438 -0.1379 0.1910 0.081 Uiso 1 1 calc R U . . .
H9B H 0.4965 -0.0972 0.2181 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4654(6) 0.1182(4) 0.2317(3) 0.0677(17) Uani 1 1 d . U . . .
H10B H 0.4138 0.0751 0.2581 0.081 Uiso 1 1 calc R U . . .
H10C H 0.4024 0.1679 0.2095 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5269(7) 0.1520(5) 0.2789(3) 0.086(2) Uani 1 1 d . U . . .
H11A H 0.5664 0.2021 0.2543 0.103 Uiso 1 1 calc R U . . .
H11B H 0.4567 0.1736 0.3120 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2360(5) -0.0087(4) 0.1707(2) 0.0418(11) Uani 1 1 d . U . . .
C13 C 0.1108(6) -0.0051(4) 0.2220(3) 0.0612(15) Uani 1 1 d D U . . .
C14 C 0.1443(15) -0.0903(9) 0.2766(6) 0.074(4) Uani 0.487(11) 1 d D U P F 1
H14A H 0.2235 -0.0893 0.2948 0.111 Uiso 0.487(11) 1 calc R U P F 1
H14B H 0.0704 -0.0921 0.3113 0.111 Uiso 0.487(11) 1 calc R U P F 1
H14C H 0.1597 -0.1422 0.2573 0.111 Uiso 0.487(11) 1 calc R U P F 1
C14' C 0.1457(17) -0.0346(16) 0.2906(6) 0.121(7) Uani 0.513(11) 1 d D U P F 2
H14D H 0.0649 -0.0315 0.3213 0.181 Uiso 0.513(11) 1 calc R U P F 2
H14E H 0.1956 -0.0950 0.2966 0.181 Uiso 0.513(11) 1 calc R U P F 2
H14F H 0.1992 0.0034 0.2987 0.181 Uiso 0.513(11) 1 calc R U P F 2
C15 C 0.1026(16) 0.0697(11) 0.2624(8) 0.095(5) Uani 0.487(11) 1 d D U P F 1
H15A H 0.1878 0.0632 0.2778 0.143 Uiso 0.487(11) 1 calc R U P F 1
H15B H 0.0803 0.1273 0.2340 0.143 Uiso 0.487(11) 1 calc R U P F 1
H15C H 0.0346 0.0640 0.2998 0.143 Uiso 0.487(11) 1 calc R U P F 1
C15' C 0.0261(12) 0.0917(9) 0.2044(8) 0.088(5) Uani 0.513(11) 1 d D U P F 2
H15D H 0.0087 0.1045 0.1588 0.131 Uiso 0.513(11) 1 calc R U P F 2
H15E H -0.0575 0.0965 0.2329 0.131 Uiso 0.513(11) 1 calc R U P F 2
H15F H 0.0750 0.1335 0.2107 0.131 Uiso 0.513(11) 1 calc R U P F 2
C16 C -0.0085(14) -0.0065(16) 0.1944(9) 0.106(6) Uani 0.487(11) 1 d D U P F 1
H16A H -0.0838 -0.0041 0.2285 0.158 Uiso 0.487(11) 1 calc R U P F 1
H16B H -0.0256 0.0441 0.1586 0.158 Uiso 0.487(11) 1 calc R U P F 1
H16C H 0.0046 -0.0604 0.1779 0.158 Uiso 0.487(11) 1 calc R U P F 1
C16' C 0.0212(15) -0.0631(11) 0.2068(9) 0.085(5) Uani 0.513(11) 1 d D U P F 2
H16D H 0.0002 -0.0422 0.1618 0.127 Uiso 0.513(11) 1 calc R U P F 2
H16E H 0.0683 -0.1242 0.2125 0.127 Uiso 0.513(11) 1 calc R U P F 2
H16F H -0.0605 -0.0587 0.2369 0.127 Uiso 0.513(11) 1 calc R U P F 2
C17 C 0.2570(4) 0.0888(3) 0.0171(2) 0.0399(12) Uani 1 1 d . U . . .
H17A H 0.2565 0.1211 -0.0282 0.060 Uiso 1 1 calc R U . . .
H17B H 0.2170 0.1289 0.0468 0.060 Uiso 1 1 calc R U . . .
H17C H 0.2066 0.0426 0.0241 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7727(5) 0.2619(4) -0.1073(3) 0.0466(12) Uani 1 1 d . U . . .
C19 C 0.8895(6) 0.2961(4) -0.0928(3) 0.0653(16) Uani 1 1 d D U . . .
C20 C 0.8392(11) 0.3382(9) -0.0304(5) 0.102(4) Uani 0.708(12) 1 d D U P G 1
H20A H 0.7652 0.3874 -0.0399 0.152 Uiso 0.708(12) 1 calc R U P G 1
H20B H 0.8104 0.2942 0.0061 0.152 Uiso 0.708(12) 1 calc R U P G 1
H20C H 0.9108 0.3592 -0.0188 0.152 Uiso 0.708(12) 1 calc R U P G 1
C20' C 0.933(3) 0.257(2) -0.0233(11) 0.098(8) Uani 0.292(12) 1 d D U P G 2
H20D H 0.9286 0.1949 -0.0114 0.147 Uiso 0.292(12) 1 calc R U P G 2
H20E H 1.0228 0.2635 -0.0231 0.147 Uiso 0.292(12) 1 calc R U P G 2
H20F H 0.8734 0.2881 0.0084 0.147 Uiso 0.292(12) 1 calc R U P G 2
C21 C 0.9354(15) 0.3655(9) -0.1497(7) 0.106(5) Uani 0.708(12) 1 d D U P G 1
H21A H 0.8617 0.4149 -0.1591 0.159 Uiso 0.708(12) 1 calc R U P G 1
H21B H 1.0070 0.3860 -0.1376 0.159 Uiso 0.708(12) 1 calc R U P G 1
H21C H 0.9667 0.3398 -0.1885 0.159 Uiso 0.708(12) 1 calc R U P G 1
C21' C 0.884(4) 0.3919(14) -0.1271(18) 0.096(9) Uani 0.292(12) 1 d D U P G 2
H21D H 0.9581 0.4121 -0.1174 0.145 Uiso 0.292(12) 1 calc R U P G 2
H21E H 0.8888 0.3970 -0.1744 0.145 Uiso 0.292(12) 1 calc R U P G 2
H21F H 0.8011 0.4279 -0.1115 0.145 Uiso 0.292(12) 1 calc R U P G 2
C22 C 1.0044(11) 0.2196(8) -0.0785(9) 0.119(5) Uani 0.708(12) 1 d D U P G 1
H22A H 0.9757 0.1752 -0.0423 0.178 Uiso 0.708(12) 1 calc R U P G 1
H22B H 1.0357 0.1942 -0.1174 0.178 Uiso 0.708(12) 1 calc R U P G 1
H22C H 1.0760 0.2404 -0.0666 0.178 Uiso 0.708(12) 1 calc R U P G 1
C22' C 1.012(2) 0.239(2) -0.1309(15) 0.098(7) Uani 0.292(12) 1 d D U P G 2
H22D H 1.0193 0.1770 -0.1106 0.147 Uiso 0.292(12) 1 calc R U P G 2
H22E H 0.9973 0.2480 -0.1768 0.147 Uiso 0.292(12) 1 calc R U P G 2
H22F H 1.0931 0.2575 -0.1286 0.147 Uiso 0.292(12) 1 calc R U P G 2
C23 C 0.3792(5) 0.3395(3) -0.2395(2) 0.0403(11) Uani 1 1 d . U . . .
H23A H 0.3588 0.2889 -0.2522 0.048 Uiso 1 1 calc R U . . .
H23B H 0.2988 0.3862 -0.2416 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4096(5) 0.3113(4) -0.1677(2) 0.0480(13) Uani 1 1 d . U . . .
H24A H 0.4308 0.3614 -0.1546 0.058 Uiso 1 1 calc R U . . .
H24B H 0.3293 0.2972 -0.1395 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5975(5) 0.2984(3) -0.3065(2) 0.0447(12) Uani 1 1 d D U . . .
H25A H 0.6830 0.3161 -0.3108 0.054 Uiso 0.85 1 calc R U P H 1
H25B H 0.5971 0.2465 -0.2705 0.054 Uiso 0.85 1 calc R U P H 1
H25C H 0.6687 0.2909 -0.2792 0.054 Uiso 0.15 1 calc R U P I 2
H25D H 0.5642 0.2433 -0.2958 0.054 Uiso 0.15 1 calc R U P I 2
C26 C 0.5818(6) 0.2752(4) -0.3691(2) 0.0455(15) Uani 0.85 1 d D U P J 1
H26A H 0.6649 0.2388 -0.3854 0.055 Uiso 0.85 1 calc R U P J 1
H26B H 0.5115 0.2411 -0.3613 0.055 Uiso 0.85 1 calc R U P J 1
C26B C 0.6527(19) 0.315(2) -0.3775(8) 0.035(7) Uiso 0.15 1 d D . P J 2
H26C H 0.7160 0.3541 -0.3848 0.042 Uiso 0.15 1 calc R U P J 2
H26D H 0.7001 0.2590 -0.3899 0.042 Uiso 0.15 1 calc R U P J 2
C27 C 0.5374(5) 0.4420(3) -0.2689(2) 0.0440(12) Uani 1 1 d . U . . .
H27A H 0.5960 0.4139 -0.2345 0.053 Uiso 1 1 calc R U . . .
H27B H 0.4626 0.4832 -0.2506 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6140(5) 0.4921(4) -0.3287(2) 0.0556(15) Uani 1 1 d . U . . .
H28A H 0.6225 0.5482 -0.3196 0.067 Uiso 1 1 calc R U . . .
H28B H 0.7035 0.4571 -0.3372 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2517(5) 0.6002(4) -0.3459(2) 0.0410(11) Uani 1 1 d . U . . .
C30 C 0.1396(7) 0.6462(4) -0.2991(3) 0.0742(17) Uani 1 1 d D U . . .
C31 C 0.2008(19) 0.7094(14) -0.2733(11) 0.102(6) Uani 0.456(15) 1 d D U P K 1
H31A H 0.2708 0.6755 -0.2468 0.154 Uiso 0.456(15) 1 calc R U P K 1
H31B H 0.2377 0.7494 -0.3103 0.154 Uiso 0.456(15) 1 calc R U P K 1
H31C H 0.1325 0.7432 -0.2465 0.154 Uiso 0.456(15) 1 calc R U P K 1
C31' C 0.1955(19) 0.6495(19) -0.2391(9) 0.139(7) Uani 0.544(15) 1 d D U P K 2
H31D H 0.2347 0.5901 -0.2180 0.208 Uiso 0.544(15) 1 calc R U P K 2
H31E H 0.2632 0.6850 -0.2515 0.208 Uiso 0.544(15) 1 calc R U P K 2
H31F H 0.1251 0.6755 -0.2088 0.208 Uiso 0.544(15) 1 calc R U P K 2
C32 C 0.030(2) 0.7010(16) -0.3405(11) 0.113(7) Uani 0.456(15) 1 d D U P K 1
H32A H -0.0095 0.6620 -0.3571 0.170 Uiso 0.456(15) 1 calc R U P K 1
H32B H -0.0376 0.7348 -0.3134 0.170 Uiso 0.456(15) 1 calc R U P K 1
H32C H 0.0675 0.7410 -0.3773 0.170 Uiso 0.456(15) 1 calc R U P K 1
C32' C 0.076(2) 0.7384(10) -0.3350(10) 0.119(6) Uani 0.544(15) 1 d D U P K 2
H32D H 0.0408 0.7334 -0.3737 0.178 Uiso 0.544(15) 1 calc R U P K 2
H32E H 0.0043 0.7653 -0.3056 0.178 Uiso 0.544(15) 1 calc R U P K 2
H32F H 0.1424 0.7749 -0.3483 0.178 Uiso 0.544(15) 1 calc R U P K 2
C33 C 0.102(3) 0.5782(11) -0.2371(9) 0.112(7) Uani 0.456(15) 1 d D U P K 1
H33A H 0.1805 0.5484 -0.2158 0.169 Uiso 0.456(15) 1 calc R U P K 1
H33B H 0.0369 0.6085 -0.2068 0.169 Uiso 0.456(15) 1 calc R U P K 1
H33C H 0.0639 0.5352 -0.2500 0.169 Uiso 0.456(15) 1 calc R U P K 1
C33' C 0.0262(14) 0.5905(11) -0.2829(11) 0.109(6) Uani 0.544(15) 1 d D U P K 2
H33D H -0.0069 0.5903 -0.3235 0.164 Uiso 0.544(15) 1 calc R U P K 2
H33E H 0.0620 0.5303 -0.2619 0.164 Uiso 0.544(15) 1 calc R U P K 2
H33F H -0.0459 0.6167 -0.2534 0.164 Uiso 0.544(15) 1 calc R U P K 2
C34 C 0.2410(4) 0.5337(3) -0.4798(2) 0.0391(12) Uani 1 1 d . U . . .
H34A H 0.2253 0.5074 -0.5144 0.081(11) Uiso 1 1 calc R U . . .
H34B H 0.2259 0.5974 -0.4944 0.081(11) Uiso 1 1 calc R U . . .
H34C H 0.1807 0.5187 -0.4405 0.081(11) Uiso 1 1 calc R U . . .
C35 C 0.2522(4) 0.3308(3) -0.4077(2) 0.0363(10) Uani 1 1 d . U . . .
C36 C 0.1377(6) 0.2797(4) -0.3826(3) 0.0587(15) Uani 1 1 d D U . . .
C37 C 0.1960(17) 0.1822(9) -0.3858(10) 0.111(5) Uani 0.531(13) 1 d D U P L 1
H37A H 0.2323 0.1777 -0.4309 0.166 Uiso 0.531(13) 1 calc R U P L 1
H37B H 0.2659 0.1591 -0.3573 0.166 Uiso 0.531(13) 1 calc R U P L 1
H37C H 0.1264 0.1483 -0.3714 0.166 Uiso 0.531(13) 1 calc R U P L 1
C37' C 0.193(2) 0.1963(13) -0.3337(11) 0.118(6) Uani 0.469(13) 1 d D U P L 2
H37D H 0.2650 0.1594 -0.3565 0.177 Uiso 0.469(13) 1 calc R U P L 2
H37E H 0.2260 0.2128 -0.2987 0.177 Uiso 0.469(13) 1 calc R U P L 2
H37F H 0.1229 0.1638 -0.3149 0.177 Uiso 0.469(13) 1 calc R U P L 2
C38 C 0.0308(15) 0.3174(16) -0.4316(8) 0.117(6) Uani 0.531(13) 1 d D U P L 1
H38A H 0.0723 0.3145 -0.4762 0.175 Uiso 0.531(13) 1 calc R U P L 1
H38B H -0.0380 0.2827 -0.4201 0.175 Uiso 0.531(13) 1 calc R U P L 1
H38C H -0.0083 0.3784 -0.4290 0.175 Uiso 0.531(13) 1 calc R U P L 1
C38' C 0.0941(18) 0.2489(13) -0.4386(7) 0.079(5) Uani 0.469(13) 1 d D U P L 2
H38D H 0.1699 0.2123 -0.4594 0.119 Uiso 0.469(13) 1 calc R U P L 2
H38E H 0.0255 0.2149 -0.4205 0.119 Uiso 0.469(13) 1 calc R U P L 2
H38F H 0.0594 0.2999 -0.4710 0.119 Uiso 0.469(13) 1 calc R U P L 2
C39 C 0.0832(18) 0.2811(14) -0.3110(6) 0.093(5) Uani 0.531(13) 1 d D U P L 1
H39A H 0.0451 0.3414 -0.3063 0.140 Uiso 0.531(13) 1 calc R U P L 1
H39B H 0.0151 0.2459 -0.2975 0.140 Uiso 0.531(13) 1 calc R U P L 1
H39C H 0.1546 0.2567 -0.2834 0.140 Uiso 0.531(13) 1 calc R U P L 1
C39' C 0.0242(15) 0.3380(14) -0.3468(12) 0.107(6) Uani 0.469(13) 1 d D U P L 2
H39D H -0.0106 0.3907 -0.3778 0.160 Uiso 0.469(13) 1 calc R U P L 2
H39E H -0.0459 0.3055 -0.3280 0.160 Uiso 0.469(13) 1 calc R U P L 2
H39F H 0.0572 0.3546 -0.3118 0.160 Uiso 0.469(13) 1 calc R U P L 2
C40 C 0.2867(7) 0.2966(5) -0.6030(3) 0.096(2) Uani 1 1 d . U . . .
H40A H 0.2894 0.2663 -0.6385 0.145 Uiso 1 1 calc R U . . .
H40B H 0.2546 0.2619 -0.5615 0.145 Uiso 1 1 calc R U . . .
H40C H 0.2274 0.3540 -0.6113 0.145 Uiso 1 1 calc R U . . .
C41 C 0.6273(5) 0.1570(3) -0.5257(2) 0.0429(12) Uani 1 1 d . U . . .
C42 C 0.7213(6) 0.0738(4) -0.4936(3) 0.0649(16) Uani 1 1 d . U . . .
C43 C 0.7631(8) 0.0057(5) -0.5386(4) 0.130(3) Uani 1 1 d . U . . .
H43A H 0.6844 -0.0094 -0.5484 0.196 Uiso 1 1 calc R U . . .
H43B H 0.8119 0.0307 -0.5793 0.196 Uiso 1 1 calc R U . . .
H43C H 0.8191 -0.0470 -0.5164 0.196 Uiso 1 1 calc R U . . .
C44 C 0.6450(8) 0.0340(5) -0.4279(4) 0.112(3) Uani 1 1 d . U . . .
H44A H 0.5672 0.0172 -0.4370 0.168 Uiso 1 1 calc R U . . .
H44B H 0.7026 -0.0177 -0.4054 0.168 Uiso 1 1 calc R U . . .
H44C H 0.6175 0.0776 -0.4001 0.168 Uiso 1 1 calc R U . . .
C45 C 0.8429(6) 0.0993(5) -0.4769(3) 0.089(2) Uani 1 1 d . U . . .
H45A H 0.9019 0.0466 -0.4567 0.133 Uiso 1 1 calc R U . . .
H45B H 0.8895 0.1279 -0.5171 0.133 Uiso 1 1 calc R U . . .
H45C H 0.8144 0.1396 -0.4466 0.133 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.282(3) . ?
Gd1 O4 2.322(3) 2_655 ?
Gd1 O8 2.375(3) . ?
Gd1 O9 2.381(3) . ?
Gd1 O1 2.384(3) . ?
Gd1 O7 2.473(3) 2_655 ?
Gd1 O11 2.476(3) . ?
Gd1 O7 2.515(3) . ?
Gd1 Co4 3.3354(7) . ?
Gd1 Co4 3.3379(7) 2_655 ?
Gd2 O13 2.302(3) 2_664 ?
Gd2 O12 2.306(3) . ?
Gd2 O18 2.366(3) . ?
Gd2 O21 2.376(3) . ?
Gd2 O15 2.391(3) 2_664 ?
Gd2 O16 2.462(3) 2_664 ?
Gd2 O17 2.473(3) . ?
Gd2 O16 2.531(3) . ?
Gd2 Co3 3.3259(7) 2_664 ?
Gd2 Co3 3.3525(6) . ?
Co3 O12 1.876(3) . ?
Co3 O13 1.885(3) . ?
Co3 O14 1.912(3) . ?
Co3 O20 1.922(3) . ?
Co3 O16 1.937(3) . ?
Co3 N2 2.002(3) . ?
Co3 Gd2 3.3260(7) 2_664 ?
Co4 O3 1.876(3) . ?
Co4 O4 1.884(3) . ?
Co4 O6 1.908(3) . ?
Co4 O2 1.925(3) . ?
Co4 O7 1.932(2) . ?
Co4 N1 1.989(3) . ?
Co4 Gd1 3.3379(7) 2_655 ?
O1 C1 1.256(5) . ?
O2 C1 1.264(5) . ?
O3 C6 1.394(5) . ?
O4 C9 1.414(5) . ?
O4 Gd1 2.322(3) 2_655 ?
O5 C11 1.377(7) . ?
O6 C12 1.265(6) . ?
O7 C17 1.440(5) . ?
O7 Gd1 2.473(3) 2_655 ?
O8 C12 1.244(6) 2_655 ?
O9 C18 1.252(6) . ?
O10B C18 1.32(2) . ?
O10A C18 1.22(3) . ?
O11 C24 1.418(5) . ?
O12 C26B 1.394(17) . ?
O12 C26 1.405(6) . ?
O13 C28 1.402(5) . ?
O13 Gd2 2.302(3) 2_664 ?
O14 C29 1.271(6) . ?
O15 C29 1.247(6) . ?
O15 Gd2 2.391(3) 2_664 ?
O16 C34 1.434(5) . ?
O16 Gd2 2.462(3) 2_664 ?
O17 C40 1.399(6) . ?
O18 C41 1.251(5) . ?
O19A C41 1.278(16) . ?
O19B C41 1.264(16) . ?
O20 C35 1.266(5) . ?
O21 C35 1.241(5) . ?
N1 C10 1.476(6) . ?
N1 C7 1.487(6) . ?
N1 C8 1.491(6) . ?
N2 C25 1.489(6) . ?
N2 C27 1.492(5) . ?
N2 C23 1.495(5) . ?
C1 C2 1.523(7) . ?
C2 C4' 1.503(12) . ?
C2 C5 1.503(13) . ?
C2 C5' 1.514(12) . ?
C2 C3 1.521(13) . ?
C2 C3' 1.536(12) . ?
C2 C4 1.536(14) . ?
C6 C7 1.492(7) . ?
C8 C9 1.433(7) . ?
C10 C11 1.499(7) . ?
C12 O8 1.244(6) 2_655 ?
C12 C13 1.529(7) . ?
C13 C16 1.446(13) . ?
C13 C14' 1.469(12) . ?
C13 C16' 1.551(12) . ?
C13 C14 1.552(12) . ?
C13 C15' 1.562(12) . ?
C13 C15 1.575(13) . ?
C18 C19 1.525(7) . ?
C19 C22 1.491(11) . ?
C19 C21' 1.502(17) . ?
C19 C21 1.506(10) . ?
C19 C20' 1.528(16) . ?
C19 C20 1.550(10) . ?
C19 C22' 1.579(17) . ?
C23 C24 1.518(6) . ?
C25 C26 1.471(6) . ?
C25 C26B 1.476(17) . ?
C27 C28 1.517(6) . ?
C29 C30 1.538(7) . ?
C30 C31' 1.473(13) . ?
C30 C32 1.510(14) . ?
C30 C32' 1.518(13) . ?
C30 C31 1.526(14) . ?
C30 C33 1.531(14) . ?
C30 C33' 1.568(13) . ?
C35 C36 1.536(7) . ?
C36 C39 1.503(11) . ?
C36 C39' 1.513(13) . ?
C36 C37' 1.517(14) . ?
C36 C37 1.524(13) . ?
C36 C38' 1.524(12) . ?
C36 C38 1.545(12) . ?
C41 C42 1.521(7) . ?
C42 C45 1.514(8) . ?
C42 C43 1.523(8) . ?
C42 C44 1.533(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O4 140.46(10) . 2_655 ?
O3 Gd1 O8 116.03(11) . . ?
O4 Gd1 O8 76.32(11) 2_655 . ?
O3 Gd1 O9 75.01(10) . . ?
O4 Gd1 O9 142.02(10) 2_655 . ?
O8 Gd1 O9 73.67(11) . . ?
O3 Gd1 O1 79.01(11) . . ?
O4 Gd1 O1 111.73(11) 2_655 . ?
O8 Gd1 O1 146.96(12) . . ?
O9 Gd1 O1 83.23(12) . . ?
O3 Gd1 O7 79.99(10) . 2_655 ?
O4 Gd1 O7 66.97(9) 2_655 2_655 ?
O8 Gd1 O7 74.53(10) . 2_655 ?
O9 Gd1 O7 124.63(10) . 2_655 ?
O1 Gd1 O7 138.50(10) . 2_655 ?
O3 Gd1 O11 141.62(11) . . ?
O4 Gd1 O11 75.88(10) 2_655 . ?
O8 Gd1 O11 77.90(11) . . ?
O9 Gd1 O11 75.51(10) . . ?
O1 Gd1 O11 73.59(10) . . ?
O7 Gd1 O11 137.77(9) 2_655 . ?
O3 Gd1 O7 66.56(9) . . ?
O4 Gd1 O7 79.83(9) 2_655 . ?
O8 Gd1 O7 138.72(11) . . ?
O9 Gd1 O7 137.99(9) . . ?
O1 Gd1 O7 73.63(10) . . ?
O7 Gd1 O7 65.23(11) 2_655 . ?
O11 Gd1 O7 127.65(9) . . ?
O3 Gd1 Co4 32.68(7) . . ?
O4 Gd1 Co4 114.52(7) 2_655 . ?
O8 Gd1 Co4 141.05(8) . . ?
O9 Gd1 Co4 103.46(7) . . ?
O1 Gd1 Co4 66.80(7) . . ?
O7 Gd1 Co4 76.26(6) 2_655 . ?
O11 Gd1 Co4 140.14(8) . . ?
O7 Gd1 Co4 35.14(6) . . ?
O3 Gd1 Co4 114.36(8) . 2_655 ?
O4 Gd1 Co4 33.12(7) 2_655 2_655 ?
O8 Gd1 Co4 65.88(8) . 2_655 ?
O9 Gd1 Co4 138.44(8) . 2_655 ?
O1 Gd1 Co4 137.41(8) . 2_655 ?
O7 Gd1 Co4 34.99(6) 2_655 2_655 ?
O11 Gd1 Co4 104.00(7) . 2_655 ?
O7 Gd1 Co4 75.72(6) . 2_655 ?
Co4 Gd1 Co4 101.959(15) . 2_655 ?
O13 Gd2 O12 140.80(10) 2_664 . ?
O13 Gd2 O18 141.32(10) 2_664 . ?
O12 Gd2 O18 75.80(10) . . ?
O13 Gd2 O21 110.91(10) 2_664 . ?
O12 Gd2 O21 78.55(10) . . ?
O18 Gd2 O21 83.71(12) . . ?
O13 Gd2 O15 76.92(10) 2_664 2_664 ?
O12 Gd2 O15 116.12(10) . 2_664 ?
O18 Gd2 O15 73.21(11) . 2_664 ?
O21 Gd2 O15 147.48(11) . 2_664 ?
O13 Gd2 O16 67.35(9) 2_664 2_664 ?
O12 Gd2 O16 80.25(9) . 2_664 ?
O18 Gd2 O16 125.40(10) . 2_664 ?
O21 Gd2 O16 137.68(10) . 2_664 ?
O15 Gd2 O16 74.82(10) 2_664 2_664 ?
O13 Gd2 O17 75.93(10) 2_664 . ?
O12 Gd2 O17 140.82(11) . . ?
O18 Gd2 O17 74.57(10) . . ?
O21 Gd2 O17 73.26(11) . . ?
O15 Gd2 O17 78.63(11) 2_664 . ?
O16 Gd2 O17 138.46(10) 2_664 . ?
O13 Gd2 O16 80.00(9) 2_664 . ?
O12 Gd2 O16 66.41(9) . . ?
O18 Gd2 O16 138.35(9) . . ?
O21 Gd2 O16 72.54(10) . . ?
O15 Gd2 O16 139.31(11) 2_664 . ?
O16 Gd2 O16 65.46(10) 2_664 . ?
O17 Gd2 O16 127.01(10) . . ?
O13 Gd2 Co3 33.23(7) 2_664 2_664 ?
O12 Gd2 Co3 114.84(7) . 2_664 ?
O18 Gd2 Co3 138.76(8) . 2_664 ?
O21 Gd2 Co3 136.45(8) . 2_664 ?
O15 Gd2 Co3 66.39(8) 2_664 2_664 ?
O16 Gd2 Co3 35.26(6) 2_664 2_664 ?
O17 Gd2 Co3 104.34(8) . 2_664 ?
O16 Gd2 Co3 75.94(6) . 2_664 ?
O13 Gd2 Co3 114.59(7) 2_664 . ?
O12 Gd2 Co3 32.51(7) . . ?
O18 Gd2 Co3 104.09(7) . . ?
O21 Gd2 Co3 66.26(7) . . ?
O15 Gd2 Co3 141.03(8) 2_664 . ?
O16 Gd2 Co3 76.24(6) 2_664 . ?
O17 Gd2 Co3 139.32(8) . . ?
O16 Gd2 Co3 35.04(6) . . ?
Co3 Gd2 Co3 102.063(15) 2_664 . ?
O12 Co3 O13 89.82(13) . . ?
O12 Co3 O14 175.93(13) . . ?
O13 Co3 O14 92.55(13) . . ?
O12 Co3 O20 92.24(13) . . ?
O13 Co3 O20 177.57(13) . . ?
O14 Co3 O20 85.32(13) . . ?
O12 Co3 O16 88.27(12) . . ?
O13 Co3 O16 87.60(11) . . ?
O14 Co3 O16 95.13(12) . . ?
O20 Co3 O16 93.74(12) . . ?
O12 Co3 N2 86.66(13) . . ?
O13 Co3 N2 86.22(13) . . ?
O14 Co3 N2 90.20(14) . . ?
O20 Co3 N2 92.62(14) . . ?
O16 Co3 N2 172.01(13) . . ?
O12 Co3 Gd2 98.22(9) . 2_664 ?
O13 Co3 Gd2 42.01(8) . 2_664 ?
O14 Co3 Gd2 85.75(10) . 2_664 ?
O20 Co3 Gd2 138.74(9) . 2_664 ?
O16 Co3 Gd2 47.21(8) . 2_664 ?
N2 Co3 Gd2 127.61(11) . 2_664 ?
O12 Co3 Gd2 41.35(8) . . ?
O13 Co3 Gd2 98.01(8) . . ?
O14 Co3 Gd2 141.27(9) . . ?
O20 Co3 Gd2 84.39(9) . . ?
O16 Co3 Gd2 48.61(8) . . ?
N2 Co3 Gd2 127.47(11) . . ?
Gd2 Co3 Gd2 77.937(15) 2_664 . ?
O3 Co4 O4 89.39(13) . . ?
O3 Co4 O6 176.65(14) . . ?
O4 Co4 O6 93.50(13) . . ?
O3 Co4 O2 91.40(14) . . ?
O4 Co4 O2 176.81(11) . . ?
O6 Co4 O2 85.62(14) . . ?
O3 Co4 O7 87.74(12) . . ?
O4 Co4 O7 87.90(12) . . ?
O6 Co4 O7 94.06(12) . . ?
O2 Co4 O7 95.22(12) . . ?
O3 Co4 N1 86.87(14) . . ?
O4 Co4 N1 86.86(14) . . ?
O6 Co4 N1 91.59(14) . . ?
O2 Co4 N1 90.10(15) . . ?
O7 Co4 N1 172.52(14) . . ?
O3 Co4 Gd1 41.05(8) . . ?
O4 Co4 Gd1 98.30(8) . . ?
O6 Co4 Gd1 139.82(9) . . ?
O2 Co4 Gd1 84.31(9) . . ?
O7 Co4 Gd1 48.53(8) . . ?
N1 Co4 Gd1 127.16(12) . . ?
O3 Co4 Gd1 97.66(9) . 2_655 ?
O4 Co4 Gd1 42.32(8) . 2_655 ?
O6 Co4 Gd1 85.62(10) . 2_655 ?
O2 Co4 Gd1 140.51(9) . 2_655 ?
O7 Co4 Gd1 47.24(9) . 2_655 ?
N1 Co4 Gd1 128.57(12) . 2_655 ?
Gd1 Co4 Gd1 78.041(15) . 2_655 ?
C1 O1 Gd1 131.7(3) . . ?
C1 O2 Co4 129.3(3) . . ?
C6 O3 Co4 113.8(3) . . ?
C6 O3 Gd1 138.7(3) . . ?
Co4 O3 Gd1 106.27(12) . . ?
C9 O4 Co4 110.0(3) . . ?
C9 O4 Gd1 133.2(3) . 2_655 ?
Co4 O4 Gd1 104.56(11) . 2_655 ?
C12 O6 Co4 127.7(3) . . ?
C17 O7 Co4 121.0(2) . . ?
C17 O7 Gd1 113.1(3) . 2_655 ?
Co4 O7 Gd1 97.78(10) . 2_655 ?
C17 O7 Gd1 112.4(2) . . ?
Co4 O7 Gd1 96.32(11) . . ?
Gd1 O7 Gd1 114.77(11) 2_655 . ?
C12 O8 Gd1 134.3(3) 2_655 . ?
C18 O9 Gd1 136.6(3) . . ?
C24 O11 Gd1 132.3(3) . . ?
C26B O12 Co3 111.7(11) . . ?
C26 O12 Co3 109.7(3) . . ?
C26B O12 Gd2 139.9(9) . . ?
C26 O12 Gd2 131.5(3) . . ?
Co3 O12 Gd2 106.14(12) . . ?
C28 O13 Co3 114.6(3) . . ?
C28 O13 Gd2 137.9(3) . 2_664 ?
Co3 O13 Gd2 104.76(11) . 2_664 ?
C29 O14 Co3 127.8(3) . . ?
C29 O15 Gd2 133.1(3) . 2_664 ?
C34 O16 Co3 121.3(2) . . ?
C34 O16 Gd2 111.6(3) . 2_664 ?
Co3 O16 Gd2 97.53(10) . 2_664 ?
C34 O16 Gd2 114.1(2) . . ?
Co3 O16 Gd2 96.35(11) . . ?
Gd2 O16 Gd2 114.54(10) 2_664 . ?
C40 O17 Gd2 132.4(3) . . ?
C41 O18 Gd2 138.5(3) . . ?
C35 O20 Co3 128.4(3) . . ?
C35 O21 Gd2 133.4(3) . . ?
C10 N1 C7 111.7(4) . . ?
C10 N1 C8 111.0(4) . . ?
C7 N1 C8 110.4(4) . . ?
C10 N1 Co4 113.3(3) . . ?
C7 N1 Co4 103.6(3) . . ?
C8 N1 Co4 106.5(3) . . ?
C25 N2 C27 111.9(4) . . ?
C25 N2 C23 112.0(4) . . ?
C27 N2 C23 111.1(4) . . ?
C25 N2 Co3 105.9(2) . . ?
C27 N2 Co3 103.0(3) . . ?
C23 N2 Co3 112.4(3) . . ?
O1 C1 O2 125.5(5) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 C2 116.4(4) . . ?
C4' C2 C5' 111.0(11) . . ?
C5 C2 C3 114.2(12) . . ?
C4' C2 C1 108.7(7) . . ?
C5 C2 C1 108.3(8) . . ?
C5' C2 C1 113.2(7) . . ?
C3 C2 C1 112.4(7) . . ?
C4' C2 C3' 107.0(11) . . ?
C5' C2 C3' 109.0(10) . . ?
C1 C2 C3' 107.8(7) . . ?
C5 C2 C4 107.8(12) . . ?
C3 C2 C4 107.7(12) . . ?
C1 C2 C4 106.0(7) . . ?
O3 C6 C7 110.0(4) . . ?
N1 C7 C6 109.6(4) . . ?
C9 C8 N1 113.1(4) . . ?
O4 C9 C8 111.7(5) . . ?
N1 C10 C11 118.0(5) . . ?
O5 C11 C10 113.2(6) . . ?
O8 C12 O6 126.3(4) 2_655 . ?
O8 C12 C13 117.2(5) 2_655 . ?
O6 C12 C13 116.5(5) . . ?
C16 C13 C12 112.9(9) . . ?
C14' C13 C12 111.8(8) . . ?
C14' C13 C16' 111.5(12) . . ?
C12 C13 C16' 108.3(8) . . ?
C16 C13 C14 109.6(11) . . ?
C12 C13 C14 104.6(7) . . ?
C14' C13 C15' 115.9(11) . . ?
C12 C13 C15' 105.8(6) . . ?
C16' C13 C15' 102.9(9) . . ?
C16 C13 C15 117.8(11) . . ?
C12 C13 C15 109.9(7) . . ?
C14 C13 C15 100.7(9) . . ?
O10A C18 O9 124(2) . . ?
O9 C18 O10B 121.1(18) . . ?
O10A C18 C19 115.7(19) . . ?
O9 C18 C19 119.2(4) . . ?
O10B C18 C19 119.0(18) . . ?
C22 C19 C21 109.2(9) . . ?
C22 C19 C18 109.3(6) . . ?
C21' C19 C18 110.8(16) . . ?
C21 C19 C18 112.7(7) . . ?
C21' C19 C20' 124(2) . . ?
C18 C19 C20' 114.6(10) . . ?
C22 C19 C20 109.8(8) . . ?
C21 C19 C20 109.0(9) . . ?
C18 C19 C20 106.8(6) . . ?
C21' C19 C22' 106.5(18) . . ?
C18 C19 C22' 100.7(11) . . ?
C20' C19 C22' 96.0(16) . . ?
N2 C23 C24 116.8(4) . . ?
O11 C24 C23 114.5(4) . . ?
C26 C25 N2 110.6(4) . . ?
C26B C25 N2 112.2(11) . . ?
O12 C26 C25 109.1(4) . . ?
O12 C26B C25 109.5(13) . . ?
N2 C27 C28 109.0(4) . . ?
O13 C28 C27 109.7(4) . . ?
O15 C29 O14 126.5(4) . . ?
O15 C29 C30 116.8(5) . . ?
O14 C29 C30 116.6(5) . . ?
C31' C30 C32' 112.0(12) . . ?
C32 C30 C31 108.5(13) . . ?
C32 C30 C33 118.3(14) . . ?
C31 C30 C33 105.0(12) . . ?
C31' C30 C29 109.1(8) . . ?
C32 C30 C29 107.7(10) . . ?
C32' C30 C29 110.6(8) . . ?
C31 C30 C29 106.4(8) . . ?
C33 C30 C29 110.3(8) . . ?
C31' C30 C33' 112.6(11) . . ?
C32' C30 C33' 105.7(10) . . ?
C29 C30 C33' 106.6(7) . . ?
O21 C35 O20 126.3(4) . . ?
O21 C35 C36 118.4(4) . . ?
O20 C35 C36 115.3(4) . . ?
C39' C36 C37' 109.6(12) . . ?
C39 C36 C37 106.3(10) . . ?
C39' C36 C38' 113.2(10) . . ?
C37' C36 C38' 106.9(11) . . ?
C39 C36 C35 113.2(7) . . ?
C39' C36 C35 108.2(8) . . ?
C37' C36 C35 106.7(8) . . ?
C37 C36 C35 107.2(7) . . ?
C38' C36 C35 112.0(7) . . ?
C39 C36 C38 113.9(10) . . ?
C37 C36 C38 108.9(11) . . ?
C35 C36 C38 107.2(7) . . ?
O18 C41 O19B 123.7(14) . . ?
O18 C41 O19A 120.7(13) . . ?
O18 C41 C42 117.9(4) . . ?
O19B C41 C42 117.0(13) . . ?
O19A C41 C42 120.3(13) . . ?
C45 C42 C41 109.8(5) . . ?
C45 C42 C43 111.0(6) . . ?
C41 C42 C43 111.1(5) . . ?
C45 C42 C44 107.8(5) . . ?
C41 C42 C44 107.1(5) . . ?
C43 C42 C44 109.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O19B 0.82 2.18 2.78(2) 130.2 1_556

_refine_diff_density_max         1.221
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.115

