# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2025397'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2020-09-25 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            'C66 H113 Co3 Dy3 N30 O49'
_chemical_formula_weight         2775.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.3110(19)
_cell_length_b                   32.998(3)
_cell_length_c                   13.6250(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.683(2)
_cell_angle_gamma                90
_cell_volume                     11908.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7330
_cell_measurement_theta_min      2.378
_cell_measurement_theta_max      27.374

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             5560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.359
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30066
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10699
_reflns_number_gt                7003
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10699
_refine_ls_number_parameters     582
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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
Dy1 Dy 0.5000 0.71565(2) 1.0000 0.02517(12) Uani 1 2 d S T P . .
Dy2 Dy 0.40353(2) 0.77900(2) 0.17131(2) 0.02524(10) Uani 1 1 d . U . . .
Co1 Co 0.36363(5) 0.5000 0.60764(10) 0.0324(3) Uani 1 2 d S T P . .
Co2 Co 0.23791(5) 0.5000 0.50881(9) 0.0316(3) Uani 1 2 d S T P . .
Co3 Co 0.29438(10) 0.46855(7) 0.33107(17) 0.0360(6) Uani 0.3908(12) 1 d D . P A
1
Co3' Co 0.3602(2) 0.5000 0.3702(5) 0.0360(6) Uani 0.218(2) 2 d DS T P A 2
N1 N 0.3390(2) 0.42486(16) 0.7354(4) 0.0369(14) Uani 1 1 d . . . . .
N2 N 0.3235(2) 0.45518(15) 0.6645(4) 0.0327(14) Uani 1 1 d . . . . .
N3 N 0.2746(2) 0.45516(14) 0.6229(4) 0.0300(13) Uani 1 1 d . . . . .
N4 N 0.2550(2) 0.42541(16) 0.6647(4) 0.0409(15) Uani 1 1 d . . . . .
N5 N 0.1623(2) 0.43581(16) 0.3739(4) 0.0418(16) Uani 1 1 d . . . . .
N6 N 0.2070(2) 0.45299(17) 0.4001(5) 0.0435(16) Uani 1 1 d . . . . .
N7 N 0.2322(3) 0.4361(2) 0.3484(7) 0.091(3) Uani 1 1 d . . . . .
N8 N 0.2052(3) 0.4061(2) 0.2878(6) 0.086(3) Uani 1 1 d . U . . .
N9 N 0.4152(3) 0.58241(16) 0.5946(5) 0.0541(18) Uani 1 1 d D . . . .
N10 N 0.3842(6) 0.5532(4) 0.5309(10) 0.042(3) Uani 0.449(6) 1 d D U P B 1
N11 N 0.3501(6) 0.5658(3) 0.4358(9) 0.057(3) Uani 0.449(6) 1 d D . P B 1
N12 N 0.3641(5) 0.6050(4) 0.4289(9) 0.071(4) Uani 0.449(6) 1 d D . P B 1
N10' N 0.4024(5) 0.5436(3) 0.5612(8) 0.042(3) Uani 0.551(6) 1 d D . P A 2
N11' N 0.4007(5) 0.5450(3) 0.4598(8) 0.057(3) Uani 0.551(6) 1 d D . P A 2
N12' N 0.4147(6) 0.5828(3) 0.4377(8) 0.071(4) Uani 0.551(6) 1 d D . P A 2
O1 O 0.42155(19) 0.31016(15) 0.9808(4) 0.0528(14) Uani 1 1 d . . . . .
O2 O 0.37873(16) 0.27648(12) 1.0628(3) 0.0323(11) Uani 1 1 d . . . . .
O3 O 0.18962(18) 0.27571(14) 0.8887(4) 0.0506(14) Uani 1 1 d . . . . .
O4 O 0.15364(18) 0.32891(14) 0.8005(4) 0.0502(14) Uani 1 1 d . . . . .
O5 O 0.1111(2) 0.30938(14) -0.0077(3) 0.0488(14) Uani 1 1 d . . . . .
O6 O 0.05157(17) 0.27165(14) 0.0155(4) 0.0455(13) Uani 1 1 d . . . . .
O7 O -0.04630(19) 0.33512(14) 0.2186(4) 0.0470(13) Uani 1 1 d . . . . .
O8 O -0.0166(5) 0.3880(4) 0.3137(10) 0.081(3) Uani 0.570(10) 1 d . U P C 1
O9 O 0.4761(4) 0.7071(3) 0.8262(5) 0.053(3) Uani 0.95(3) 1 d D . P D 1
O10 O 0.5166(3) 0.7534(3) 0.7698(5) 0.042(2) Uani 0.95(3) 1 d D . P D 1
O8' O 0.0061(6) 0.3615(5) 0.3770(14) 0.081(3) Uani 0.430(10) 1 d . . P C 2
O9' O 0.458(4) 0.724(5) 0.804(9) 0.053(3) Uani 0.05(3) 1 d D . P D 2
O10' O 0.530(3) 0.740(5) 0.787(9) 0.042(2) Uani 0.05(3) 1 d D . P D 2
O11 O 0.4257(2) 0.77913(15) 0.3687(3) 0.0464(12) Uani 1 1 d . U . . .
O12 O 0.3922(2) 0.72523(17) 0.2763(3) 0.072(2) Uani 1 1 d . . . . .
O13 O 0.3020(3) 0.5000 0.4670(5) 0.0624(19) Uani 1 2 d S TU P A .
H13 H 0.3025 0.5240 0.4464 0.075 Uiso 0.5 1 d R U P . .
O14 O 0.4259(3) 0.5000 0.7482(6) 0.080(3) Uani 1 2 d S T P B .
H14A H 0.4227 0.4806 0.7857 0.121 Uiso 1 1 d R U . . .
O15 O 0.1735(3) 0.5000 0.5502(7) 0.078(3) Uani 1 2 d S T P B .
H15 H 0.1703 0.5210 0.5828 0.093 Uiso 1 1 d R U . . .
O16 O 0.2841(7) 0.4327(4) 0.1967(9) 0.088(3) Uani 0.3908(12) 1 d D U P A 1
H16A H 0.3065 0.4399 0.1720 0.132 Uiso 0.3908(12) 1 d R U P A 1
H16B H 0.2553 0.4369 0.1516 0.132 Uiso 0.3908(12) 1 d R U P A 1
O17 O 0.2404(4) 0.5000 0.2113(7) 0.095(2) Uani 0.782(2) 2 d DS TU P A 1
H17A H 0.2100 0.5000 0.2076 0.114 Uiso 0.782(2) 2 d R U P A 1
H17B H 0.2448 0.5000 0.1526 0.114 Uiso 0.782(2) 2 d R U P A 1
O18 O 0.3499(4) 0.5000 0.2933(8) 0.082(2) Uani 0.782(2) 2 d DS TU P A 1
H18B H 0.3623 0.5168 0.3423 0.099 Uiso 0.3908(12) 1 d R U P A 1
H18C H 0.3336 0.5137 0.2399 0.099 Uiso 0.3908(12) 1 d R U P A 1
O19 O 0.3162(10) 0.4553(6) 0.2687(16) 0.081(3) Uani 0.218(2) 1 d D U P A 2
H19B H 0.2873 0.4569 0.2741 0.098 Uiso 0.218(2) 1 d R U P A 2
H19C H 0.3281 0.4326 0.2932 0.098 Uiso 0.218(2) 1 d R U P A 2
O20 O 0.4080(11) 0.5000 0.282(2) 0.083(5) Uani 0.218(2) 2 d DS TU P A 2
H20A H 0.4319 0.5166 0.3066 0.124 Uiso 0.1092(12) 1 d R U P A 2
H20B H 0.4199 0.4767 0.2818 0.124 Uiso 0.1092(12) 1 d R U P A 2
O21 O 0.4979(9) 0.6419(3) 1.0200(13) 0.061(5) Uani 0.5 1 d . U P D .
H21A H 0.5167 0.6387 1.0832 0.092 Uiso 0.5 1 d R U P . .
H21B H 0.4678 0.6364 1.0140 0.092 Uiso 0.5 1 d R U P . .
C1 C 0.3817(2) 0.30050(19) 0.9960(5) 0.0292(15) Uani 1 1 d . . . . .
C2 C 0.1927(3) 0.3095(2) 0.8480(5) 0.0390(18) Uani 1 1 d . . . . .
C3 C 0.2965(3) 0.4078(2) 0.7334(5) 0.0336(16) Uani 1 1 d . . . . .
C4 C 0.3340(3) 0.32001(19) 0.9237(5) 0.0315(16) Uani 1 1 d . . . . .
C5 C 0.2869(2) 0.30565(19) 0.9186(5) 0.0305(16) Uani 1 1 d . . . . .
H5 H 0.2848 0.2834 0.9586 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2433(3) 0.32436(19) 0.8545(5) 0.0328(16) Uani 1 1 d . . . . .
C7 C 0.2467(2) 0.3576(2) 0.7947(5) 0.0397(18) Uani 1 1 d . . . . .
H7 H 0.2172 0.3701 0.7516 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2926(3) 0.37265(19) 0.7978(5) 0.0368(17) Uani 1 1 d . . . . .
C9 C 0.3376(3) 0.35346(19) 0.8631(5) 0.0362(17) Uani 1 1 d . . . . .
H9 H 0.3690 0.3629 0.8658 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0817(3) 0.30047(19) 0.0395(5) 0.0326(16) Uani 1 1 d . . . . .
C11 C -0.0099(4) 0.3552(3) 0.2646(7) 0.081(3) Uani 1 1 d . U . . .
C12 C 0.1618(3) 0.4071(2) 0.3052(6) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.0808(3) 0.32800(18) 0.1272(4) 0.0297(16) Uani 1 1 d . . . . .
C14 C 0.0399(3) 0.3277(2) 0.1599(5) 0.0404(18) Uani 1 1 d . . . . .
H14 H 0.0136 0.3096 0.1296 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0374(3) 0.3541(2) 0.2370(6) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.0774(3) 0.3801(2) 0.2822(5) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.0760 0.3981 0.3336 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1188(3) 0.3803(2) 0.2538(5) 0.0396(18) Uani 1 1 d . . . . .
C18 C 0.1195(3) 0.3544(2) 0.1735(5) 0.0387(18) Uani 1 1 d . . . . .
H18 H 0.1469 0.3551 0.1510 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4874(3) 0.72403(19) 0.7546(4) 0.0342(17) Uani 1 1 d D . . . .
C20 C 0.4153(3) 0.7426(3) 0.3635(5) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.4115(4) 0.6087(3) 0.5178(6) 0.088(3) Uani 1 1 d D U . . .
C22 C 0.4634(3) 0.7078(2) 0.6472(4) 0.0329(17) Uani 1 1 d . . . . .
C23 C 0.4526(3) 0.7324(2) 0.5585(5) 0.0342(17) Uani 1 1 d . . . . .
H23 H 0.4609 0.7598 0.5660 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4297(3) 0.7161(2) 0.4599(5) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.4183(3) 0.6766(3) 0.4488(5) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.4030 0.6660 0.3819 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4289(4) 0.6509(2) 0.5362(5) 0.067(3) Uani 1 1 d . . . . .
C27 C 0.4498(3) 0.6676(2) 0.6343(5) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.4548 0.6514 0.6931 0.062 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
Dy1 O9 2.239(5) 2_657 ?
Dy1 O9 2.239(5) . ?
Dy1 O1 2.305(5) 6_565 ?
Dy1 O1 2.305(5) 5_667 ?
Dy1 O6 2.318(5) 3_556 ?
Dy1 O6 2.318(5) 4_556 ?
Dy1 O21 2.453(8) 2_657 ?
Dy1 O21 2.453(8) . ?
Dy1 O9' 2.53(13) . ?
Dy1 O9' 2.53(13) 2_657 ?
Dy2 O10' 2.18(4) 2_656 ?
Dy2 O10 2.277(6) 2_656 ?
Dy2 O7 2.284(4) 3 ?
Dy2 O2 2.301(4) 6_564 ?
Dy2 O5 2.343(4) 4 ?
Dy2 O12 2.371(5) . ?
Dy2 O4 2.433(5) 4_556 ?
Dy2 O3 2.472(5) 4_556 ?
Dy2 O11 2.537(4) . ?
Dy2 C2 2.829(7) 4_556 ?
Co1 N10' 2.043(11) 6_565 ?
Co1 N10' 2.043(11) . ?
Co1 O13 2.086(7) . ?
Co1 O14 2.095(7) . ?
Co1 N2 2.167(5) . ?
Co1 N2 2.167(5) 6_565 ?
Co1 N10 2.224(14) . ?
Co1 N10 2.224(14) 6_565 ?
Co2 O13 2.086(8) . ?
Co2 O15 2.090(9) . ?
Co2 N6 2.109(6) . ?
Co2 N6 2.109(6) 6_565 ?
Co2 N3 2.131(5) 6_565 ?
Co2 N3 2.131(5) . ?
Co3 N11 2.055(12) 6_565 ?
Co3 O13 2.066(6) . ?
Co3 Co3 2.076(5) 6_565 ?
Co3 O17 2.077(7) . ?
Co3 O18 2.094(8) . ?
Co3 O16 2.113(8) . ?
Co3 N7 2.144(8) . ?
Co3' N11' 2.006(11) . ?
Co3' N11' 2.006(11) 6_565 ?
Co3' O20 2.101(10) . ?
Co3' O19 2.102(10) 6_565 ?
Co3' O19 2.102(10) . ?
N1 C3 1.319(8) . ?
N1 N2 1.352(6) . ?
N2 N3 1.299(7) . ?
N3 N4 1.348(7) . ?
N4 C3 1.348(8) . ?
N5 N6 1.316(8) . ?
N5 C12 1.328(8) . ?
N6 N7 1.292(9) . ?
N7 N8 1.340(8) . ?
N8 C12 1.332(10) . ?
N9 C21 1.335(7) . ?
N9 N10' 1.363(8) . ?
N9 N10 1.383(9) . ?
N10 N11 1.379(9) . ?
N11 N12 1.364(9) . ?
N11 Co3 2.055(12) 6_565 ?
N12 C21 1.462(9) . ?
N10' N11' 1.366(9) . ?
N11' N12' 1.372(8) . ?
N12' C21 1.413(8) . ?
O1 C1 1.259(8) . ?
O1 Dy1 2.305(5) 5_667 ?
O2 C1 1.232(7) . ?
O2 Dy2 2.301(4) 6_566 ?
O3 C2 1.263(7) . ?
O3 Dy2 2.472(5) 4_546 ?
O4 C2 1.244(8) . ?
O4 Dy2 2.433(5) 4_546 ?
O5 C10 1.254(8) . ?
O5 Dy2 2.344(4) 4_545 ?
O6 C10 1.241(8) . ?
O6 Dy1 2.318(5) 3_444 ?
O7 C11 1.200(10) . ?
O7 Dy2 2.284(4) 3_445 ?
O8 C11 1.321(12) . ?
O9 C19 1.259(7) . ?
O10 C19 1.244(6) . ?
O10 Dy2 2.277(6) 2_656 ?
O8' C11 1.450(17) . ?
O9' C19 1.242(10) . ?
O10' C19 1.245(10) . ?
O10' Dy2 2.18(4) 2_656 ?
O11 C20 1.236(8) . ?
O12 C20 1.273(8) . ?
O13 Co3 2.066(6) 6_565 ?
O13 H13 0.8416 . ?
O14 H14A 0.8449 . ?
O15 H15 0.8438 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8416 . ?
O17 Co3 2.077(7) 6_565 ?
O17 H17A 0.8467 . ?
O17 H17B 0.8506 . ?
O18 Co3 2.094(7) 6_565 ?
O18 H18B 0.8427 . ?
O18 H18C 0.8426 . ?
O19 H19B 0.8478 . ?
O19 H19C 0.8407 . ?
O20 H20A 0.8417 . ?
O20 H20B 0.8417 . ?
O21 O21 0.60(3) 2_657 ?
O21 H21A 0.8435 . ?
O21 H21B 0.8460 . ?
C1 C4 1.505(9) . ?
C2 C6 1.485(9) . ?
C2 Dy2 2.829(7) 4_546 ?
C3 C8 1.482(8) . ?
C4 C5 1.396(9) . ?
C4 C9 1.403(8) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(8) . ?
C7 C8 1.377(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(9) . ?
C9 H9 0.9300 . ?
C10 C13 1.508(8) . ?
C11 C15 1.513(11) . ?
C12 C17 1.467(9) . ?
C13 C18 1.367(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.385(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(9) . ?
C16 C17 1.357(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(8) . ?
C18 H18 0.9300 . ?
C19 C22 1.480(8) . ?
C20 C24 1.510(9) . ?
C21 C26 1.469(10) . ?
C22 C27 1.374(9) . ?
C22 C23 1.398(8) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(9) . ?
C25 C26 1.406(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(9) . ?
C27 H27 0.9300 . ?

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
O9 Dy1 O9 165.5(6) 2_657 . ?
O9 Dy1 O1 89.6(4) 2_657 6_565 ?
O9 Dy1 O1 85.1(2) . 6_565 ?
O9 Dy1 O1 85.1(2) 2_657 5_667 ?
O9 Dy1 O1 89.6(4) . 5_667 ?
O1 Dy1 O1 136.6(3) 6_565 5_667 ?
O9 Dy1 O6 93.4(4) 2_657 3_556 ?
O9 Dy1 O6 98.19(19) . 3_556 ?
O1 Dy1 O6 148.79(17) 6_565 3_556 ?
O1 Dy1 O6 74.56(17) 5_667 3_556 ?
O9 Dy1 O6 98.18(19) 2_657 4_556 ?
O9 Dy1 O6 93.4(4) . 4_556 ?
O1 Dy1 O6 74.56(17) 6_565 4_556 ?
O1 Dy1 O6 148.79(17) 5_667 4_556 ?
O6 Dy1 O6 74.3(2) 3_556 4_556 ?
O9 Dy1 O21 89.0(5) 2_657 2_657 ?
O9 Dy1 O21 76.5(5) . 2_657 ?
O1 Dy1 O21 71.4(6) 6_565 2_657 ?
O1 Dy1 O21 65.5(6) 5_667 2_657 ?
O6 Dy1 O21 139.7(6) 3_556 2_657 ?
O6 Dy1 O21 145.1(6) 4_556 2_657 ?
O9 Dy1 O21 76.5(5) 2_657 . ?
O9 Dy1 O21 89.0(5) . . ?
O1 Dy1 O21 65.5(6) 6_565 . ?
O1 Dy1 O21 71.4(6) 5_667 . ?
O6 Dy1 O21 145.1(6) 3_556 . ?
O6 Dy1 O21 139.7(6) 4_556 . ?
O21 Dy1 O21 14.0(7) 2_657 . ?
O1 Dy1 O9' 81.0(13) 6_565 . ?
O1 Dy1 O9' 104(2) 5_667 . ?
O6 Dy1 O9' 93(3) 3_556 . ?
O6 Dy1 O9' 77(4) 4_556 . ?
O21 Dy1 O9' 90(4) 2_657 . ?
O21 Dy1 O9' 102(4) . . ?
O1 Dy1 O9' 104(2) 6_565 2_657 ?
O1 Dy1 O9' 81.0(13) 5_667 2_657 ?
O6 Dy1 O9' 77(4) 3_556 2_657 ?
O6 Dy1 O9' 93(3) 4_556 2_657 ?
O21 Dy1 O9' 102(4) 2_657 2_657 ?
O21 Dy1 O9' 90(4) . 2_657 ?
O9' Dy1 O9' 168(8) . 2_657 ?
O10' Dy2 O7 91(4) 2_656 3 ?
O10 Dy2 O7 76.1(3) 2_656 3 ?
O10' Dy2 O2 75(5) 2_656 6_564 ?
O10 Dy2 O2 88.3(3) 2_656 6_564 ?
O7 Dy2 O2 147.63(16) 3 6_564 ?
O10' Dy2 O5 110(3) 2_656 4 ?
O10 Dy2 O5 108.3(2) 2_656 4 ?
O7 Dy2 O5 78.74(18) 3 4 ?
O2 Dy2 O5 79.52(16) 6_564 4 ?
O10' Dy2 O12 72(3) 2_656 . ?
O10 Dy2 O12 80.7(3) 2_656 . ?
O7 Dy2 O12 129.79(17) 3 . ?
O2 Dy2 O12 73.52(16) 6_564 . ?
O5 Dy2 O12 151.37(17) 4 . ?
O10' Dy2 O4 157(4) 2_656 4_556 ?
O10 Dy2 O4 145.9(3) 2_656 4_556 ?
O7 Dy2 O4 77.80(17) 3 4_556 ?
O2 Dy2 O4 124.81(15) 6_564 4_556 ?
O5 Dy2 O4 87.54(18) 4 4_556 ?
O12 Dy2 O4 99.9(2) . 4_556 ?
O10' Dy2 O3 141(4) 2_656 4_556 ?
O10 Dy2 O3 155.6(3) 2_656 4_556 ?
O7 Dy2 O3 127.83(17) 3 4_556 ?
O2 Dy2 O3 72.84(15) 6_564 4_556 ?
O5 Dy2 O3 83.98(19) 4 4_556 ?
O12 Dy2 O3 79.1(2) . 4_556 ?
O4 Dy2 O3 52.44(15) 4_556 4_556 ?
O10' Dy2 O11 82(3) 2_656 . ?
O10 Dy2 O11 77.5(2) 2_656 . ?
O7 Dy2 O11 78.65(17) 3 . ?
O2 Dy2 O11 125.97(15) 6_564 . ?
O5 Dy2 O11 154.44(16) 4 . ?
O12 Dy2 O11 52.93(16) . . ?
O4 Dy2 O11 76.15(17) 4_556 . ?
O3 Dy2 O11 100.72(17) 4_556 . ?
O10' Dy2 C2 161(3) 2_656 4_556 ?
O10 Dy2 C2 165.6(2) 2_656 4_556 ?
O7 Dy2 C2 102.71(19) 3 4_556 ?
O2 Dy2 C2 99.10(18) 6_564 4_556 ?
O5 Dy2 C2 85.33(19) 4 4_556 ?
O12 Dy2 C2 89.5(2) . 4_556 ?
O4 Dy2 C2 25.96(16) 4_556 4_556 ?
O3 Dy2 C2 26.48(16) 4_556 4_556 ?
O11 Dy2 C2 88.14(18) . 4_556 ?
N10' Co1 N10' 89.7(7) 6_565 . ?
N10' Co1 O13 94.7(3) 6_565 . ?
N10' Co1 O13 94.7(3) . . ?
N10' Co1 O14 85.0(4) 6_565 . ?
N10' Co1 O14 85.0(4) . . ?
O13 Co1 O14 179.5(3) . . ?
N10' Co1 N2 92.1(4) 6_565 . ?
N10' Co1 N2 177.1(3) . . ?
O13 Co1 N2 87.4(2) . . ?
O14 Co1 N2 92.9(2) . . ?
N10' Co1 N2 177.1(3) 6_565 6_565 ?
N10' Co1 N2 92.1(4) . 6_565 ?
O13 Co1 N2 87.4(2) . 6_565 ?
O14 Co1 N2 92.9(2) . 6_565 ?
N2 Co1 N2 86.0(3) . 6_565 ?
O13 Co1 N10 80.8(3) . . ?
O14 Co1 N10 98.9(3) . . ?
N2 Co1 N10 164.6(4) . . ?
N2 Co1 N10 83.5(5) 6_565 . ?
O13 Co1 N10 80.8(3) . 6_565 ?
O14 Co1 N10 98.9(3) . 6_565 ?
N2 Co1 N10 83.5(5) . 6_565 ?
N2 Co1 N10 164.6(4) 6_565 6_565 ?
N10 Co1 N10 104.3(8) . 6_565 ?
O13 Co2 O15 179.8(3) . . ?
O13 Co2 N6 89.6(2) . . ?
O15 Co2 N6 90.3(2) . . ?
O13 Co2 N6 89.6(2) . 6_565 ?
O15 Co2 N6 90.3(2) . 6_565 ?
N6 Co2 N6 94.7(3) . 6_565 ?
O13 Co2 N3 87.3(2) . 6_565 ?
O15 Co2 N3 92.9(2) . 6_565 ?
N6 Co2 N3 175.4(2) . 6_565 ?
N6 Co2 N3 88.6(2) 6_565 6_565 ?
O13 Co2 N3 87.3(2) . . ?
O15 Co2 N3 92.9(2) . . ?
N6 Co2 N3 88.6(2) . . ?
N6 Co2 N3 175.4(2) 6_565 . ?
N3 Co2 N3 87.9(3) 6_565 . ?
N11 Co3 O13 81.0(4) 6_565 . ?
N11 Co3 Co3 123.5(4) 6_565 6_565 ?
O13 Co3 Co3 59.85(11) . 6_565 ?
N11 Co3 O17 173.1(5) 6_565 . ?
O13 Co3 O17 105.6(3) . . ?
Co3 Co3 O17 60.02(13) 6_565 . ?
N11 Co3 O18 89.1(5) 6_565 . ?
O13 Co3 O18 97.0(3) . . ?
Co3 Co3 O18 60.29(13) 6_565 . ?
O17 Co3 O18 88.1(4) . . ?
N11 Co3 O16 97.4(5) 6_565 . ?
O13 Co3 O16 175.6(5) . . ?
Co3 Co3 O16 124.1(4) 6_565 . ?
O17 Co3 O16 76.2(5) . . ?
O18 Co3 O16 87.1(5) . . ?
N11 Co3 N7 96.2(5) 6_565 . ?
O13 Co3 N7 89.0(3) . . ?
Co3 Co3 N7 120.0(2) 6_565 . ?
O17 Co3 N7 86.1(4) . . ?
O18 Co3 N7 172.6(4) . . ?
O16 Co3 N7 87.1(5) . . ?
N11' Co3' N11' 95.6(7) . 6_565 ?
N11' Co3' O20 90.1(8) . . ?
N11' Co3' O20 90.1(8) 6_565 . ?
N11' Co3' O19 87.7(8) . 6_565 ?
N11' Co3' O19 176.5(8) 6_565 6_565 ?
O20 Co3' O19 88.6(11) . 6_565 ?
N11' Co3' O19 176.5(8) . . ?
N11' Co3' O19 87.7(8) 6_565 . ?
O20 Co3' O19 88.6(11) . . ?
O19 Co3' O19 89.0(15) 6_565 . ?
C3 N1 N2 103.8(5) . . ?
N3 N2 N1 109.7(5) . . ?
N3 N2 Co1 117.2(4) . . ?
N1 N2 Co1 133.0(4) . . ?
N2 N3 N4 110.5(5) . . ?
N2 N3 Co2 119.2(4) . . ?
N4 N3 Co2 130.3(4) . . ?
N3 N4 C3 102.8(5) . . ?
N6 N5 C12 105.6(6) . . ?
N7 N6 N5 109.2(6) . . ?
N7 N6 Co2 121.9(5) . . ?
N5 N6 Co2 128.9(5) . . ?
N6 N7 N8 110.5(7) . . ?
N6 N7 Co3 118.5(5) . . ?
N8 N7 Co3 127.7(7) . . ?
C12 N8 N7 103.5(7) . . ?
C21 N9 N10' 114.1(7) . . ?
C21 N9 N10 95.9(8) . . ?
N11 N10 N9 117.3(10) . . ?
N11 N10 Co1 117.9(9) . . ?
N9 N10 Co1 117.9(8) . . ?
N12 N11 N10 103.1(11) . . ?
N12 N11 Co3 130.2(9) . 6_565 ?
N10 N11 Co3 126.6(8) . 6_565 ?
N11 N12 C21 103.0(10) . . ?
N9 N10' N11' 102.6(8) . . ?
N9 N10' Co1 131.7(9) . . ?
N11' N10' Co1 120.4(7) . . ?
N10' N11' N12' 110.0(9) . . ?
N10' N11' Co3' 113.5(7) . . ?
N12' N11' Co3' 133.4(8) . . ?
N11' N12' C21 106.1(9) . . ?
C1 O1 Dy1 140.5(4) . 5_667 ?
C1 O2 Dy2 154.4(4) . 6_566 ?
C2 O3 Dy2 92.7(4) . 4_546 ?
C2 O4 Dy2 95.1(4) . 4_546 ?
C10 O5 Dy2 117.5(4) . 4_545 ?
C10 O6 Dy1 170.6(4) . 3_444 ?
C11 O7 Dy2 158.4(7) . 3_445 ?
C19 O9 Dy1 134.3(5) . . ?
C19 O10 Dy2 150.1(9) . 2_656 ?
C19 O9' Dy1 115(8) . . ?
C19 O10' Dy2 169(10) . 2_656 ?
C20 O11 Dy2 88.4(4) . . ?
C20 O12 Dy2 95.3(4) . . ?
Co3 O13 Co3 60.3(2) . 6_565 ?
Co3 O13 Co2 114.8(3) . . ?
Co3 O13 Co2 114.8(3) 6_565 . ?
Co3 O13 Co1 127.7(3) . . ?
Co3 O13 Co1 127.7(3) 6_565 . ?
Co2 O13 Co1 105.9(3) . . ?
Co3 O13 H13 100.6 . . ?
Co3 O13 H13 40.4 6_565 . ?
Co2 O13 H13 102.0 . . ?
Co1 O13 H13 101.5 . . ?
Co1 O14 H14A 108.5 . . ?
Co2 O15 H15 114.0 . . ?
Co3 O16 H16A 107.1 . . ?
Co3 O16 H16B 110.0 . . ?
H16A O16 H16B 109.4 . . ?
Co3 O17 Co3 60.0(3) . 6_565 ?
Co3 O17 H17A 119.8 . . ?
Co3 O17 H17A 119.8 6_565 . ?
Co3 O17 H17B 115.3 . . ?
Co3 O17 H17B 115.3 6_565 . ?
H17A O17 H17B 115.4 . . ?
Co3 O18 Co3 59.4(3) 6_565 . ?
Co3 O18 H18B 67.5 6_565 . ?
Co3 O18 H18B 105.6 . . ?
Co3 O18 H18C 73.4 6_565 . ?
Co3 O18 H18C 104.3 . . ?
H18B O18 H18C 106.2 . . ?
Co3' O19 H19B 105.4 . . ?
Co3' O19 H19C 107.5 . . ?
H19B O19 H19C 106.5 . . ?
Co3' O20 H20A 111.4 . . ?
Co3' O20 H20B 110.2 . . ?
H20A O20 H20B 109.3 . . ?
O21 O21 Dy1 83.0(4) 2_657 . ?
O21 O21 H21A 132.4 2_657 . ?
Dy1 O21 H21A 101.9 . . ?
O21 O21 H21B 115.4 2_657 . ?
Dy1 O21 H21B 105.2 . . ?
H21A O21 H21B 108.9 . . ?
O2 C1 O1 125.7(6) . . ?
O2 C1 C4 118.7(6) . . ?
O1 C1 C4 115.6(6) . . ?
O4 C2 O3 119.7(7) . . ?
O4 C2 C6 121.6(6) . . ?
O3 C2 C6 118.7(6) . . ?
O4 C2 Dy2 58.9(4) . 4_546 ?
O3 C2 Dy2 60.8(4) . 4_546 ?
C6 C2 Dy2 177.5(5) . 4_546 ?
N1 C3 N4 113.2(5) . . ?
N1 C3 C8 125.5(6) . . ?
N4 C3 C8 121.3(6) . . ?
C5 C4 C9 120.3(6) . . ?
C5 C4 C1 120.5(5) . . ?
C9 C4 C1 119.2(6) . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 C2 121.2(6) . . ?
C7 C6 C2 119.4(6) . . ?
C8 C7 C6 121.8(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 C3 122.1(6) . . ?
C9 C8 C3 118.8(6) . . ?
C4 C9 C8 119.0(6) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
O6 C10 O5 124.2(6) . . ?
O6 C10 C13 117.9(7) . . ?
O5 C10 C13 117.7(6) . . ?
O7 C11 O8 117.7(10) . . ?
O7 C11 O8' 121.4(10) . . ?
O7 C11 C15 122.0(7) . . ?
O8 C11 C15 116.4(9) . . ?
O8' C11 C15 106.9(9) . . ?
N5 C12 N8 111.2(7) . . ?
N5 C12 C17 124.6(7) . . ?
N8 C12 C17 124.2(7) . . ?
C18 C13 C14 118.9(6) . . ?
C18 C13 C10 120.9(6) . . ?
C14 C13 C10 120.2(6) . . ?
C13 C14 C15 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 C11 122.2(6) . . ?
C14 C15 C11 119.3(7) . . ?
C17 C16 C15 121.9(6) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 C12 121.3(6) . . ?
C18 C17 C12 120.3(7) . . ?
C13 C18 C17 121.4(7) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
O9' C19 O10' 124(2) . . ?
O10 C19 O9 123.6(6) . . ?
O9' C19 C22 112(4) . . ?
O10 C19 C22 119.6(6) . . ?
O10' C19 C22 124(5) . . ?
O9 C19 C22 116.9(6) . . ?
O11 C20 O12 121.8(7) . . ?
O11 C20 C24 121.9(6) . . ?
O12 C20 C24 116.3(7) . . ?
N9 C21 N12' 101.8(8) . . ?
N9 C21 N12 112.9(8) . . ?
N9 C21 C26 123.6(6) . . ?
N12' C21 C26 126.7(8) . . ?
N12 C21 C26 112.0(8) . . ?
C27 C22 C23 119.0(6) . . ?
C27 C22 C19 119.1(5) . . ?
C23 C22 C19 121.8(6) . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 C20 119.1(6) . . ?
C23 C24 C20 120.7(7) . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 118.2(7) . . ?
C27 C26 C21 123.4(7) . . ?
C25 C26 C21 118.0(6) . . ?
C26 C27 C22 121.1(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.129



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2025398'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-25 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            'C66 H113 Co3 Eu3 N30 O49'
_chemical_formula_weight         2743.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.150(3)
_cell_length_b                   33.160(4)
_cell_length_c                   13.6800(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.960(4)
_cell_angle_gamma                90
_cell_volume                     12003(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2485
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             5524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.041
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29950
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10738
_reflns_number_gt                6681
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10738
_refine_ls_number_parameters     582
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.5000 0.72179(2) 1.0000 0.03856(14) Uani 1 2 d S T P D .
Eu2 Eu 0.40575(2) 0.77779(2) 0.17089(2) 0.03571(12) Uani 1 1 d . U . . .
Co1 Co 0.36643(5) 0.5000 0.61261(11) 0.0412(3) Uani 1 2 d S T P . .
Co2 Co 0.23999(5) 0.5000 0.51234(10) 0.0405(3) Uani 1 2 d S T P . .
Co3 Co 0.29851(10) 0.46969(7) 0.33536(19) 0.0503(6) Uani 0.3940(13) 1 d D . P A
1
Co3' Co 0.3692(3) 0.5000 0.3795(5) 0.0503(6) Uani 0.212(3) 2 d DS T P A 2
N1 N 0.3412(2) 0.42507(15) 0.7361(4) 0.0451(14) Uani 1 1 d . . . . .
N2 N 0.3271(2) 0.45527(14) 0.6679(4) 0.0391(13) Uani 1 1 d . . . . .
N3 N 0.2772(2) 0.45548(15) 0.6251(4) 0.0396(13) Uani 1 1 d . . . . .
N4 N 0.2563(2) 0.42497(15) 0.6644(5) 0.0491(15) Uani 1 1 d . . . . .
N5 N 0.1639(2) 0.43625(16) 0.3736(5) 0.0509(16) Uani 1 1 d . . . . .
N6 N 0.2085(3) 0.45318(19) 0.4031(5) 0.0648(19) Uani 1 1 d . . . . .
N7 N 0.2361(4) 0.4383(3) 0.3507(8) 0.116(3) Uani 1 1 d . U . . .
N8 N 0.2063(4) 0.4082(3) 0.2894(7) 0.112(3) Uani 1 1 d . U . . .
N9 N 0.4179(3) 0.58160(18) 0.5995(5) 0.077(2) Uani 1 1 d D . . . .
N10 N 0.3883(5) 0.5521(3) 0.5372(10) 0.047(3) Uani 0.482(6) 1 d D U P B 1
N11 N 0.3544(6) 0.5641(3) 0.4407(10) 0.073(3) Uani 0.482(6) 1 d D . P B 1
N12 N 0.3645(5) 0.6044(3) 0.4355(10) 0.074(3) Uani 0.482(6) 1 d D . P B 1
N10' N 0.4060(6) 0.5428(3) 0.5684(9) 0.047(3) Uani 0.518(6) 1 d D . P A 2
N11' N 0.4071(6) 0.5448(3) 0.4681(10) 0.073(3) Uani 0.518(6) 1 d D . P A 2
N12' N 0.4180(6) 0.5831(3) 0.4422(10) 0.074(3) Uani 0.518(6) 1 d D . P A 2
O1 O 0.4208(2) 0.30680(15) 0.9723(5) 0.0708(17) Uani 1 1 d . . . . .
O2 O 0.37518(18) 0.27704(12) 1.0578(4) 0.0476(12) Uani 1 1 d . . . . .
O3 O 0.18765(19) 0.27370(13) 0.8762(4) 0.0564(14) Uani 1 1 d . . . . .
O4 O 0.1527(2) 0.32772(14) 0.7927(4) 0.0588(14) Uani 1 1 d . . . . .
O5 O 0.1208(2) 0.31248(15) -0.0054(4) 0.0653(16) Uani 1 1 d . . . . .
O6 O 0.05469(18) 0.27832(12) 0.0005(4) 0.0475(12) Uani 1 1 d . . . . .
O7 O -0.0434(2) 0.33421(15) 0.2184(5) 0.0688(16) Uani 1 1 d . . . . .
O8 O -0.0133(7) 0.3847(6) 0.3176(14) 0.131(6) Uani 0.68(2) 1 d . U P C 1
O9 O 0.4804(4) 0.7066(3) 0.8281(7) 0.080(3) Uani 0.695(9) 1 d . U P D 1
O10 O 0.5118(4) 0.7541(3) 0.7680(8) 0.062(3) Uani 0.695(9) 1 d D . P D 1
O8' O 0.0096(15) 0.3620(11) 0.365(3) 0.131(6) Uani 0.32(2) 1 d . . P C 2
O9' O 0.4445(9) 0.7250(7) 0.8125(15) 0.080(3) Uani 0.305(9) 1 d . . P D 2
O10' O 0.5124(11) 0.7376(7) 0.807(2) 0.062(3) Uani 0.305(9) 1 d . . P D 2
O11 O 0.4289(2) 0.77619(16) 0.3703(4) 0.0666(14) Uani 1 1 d . U . . .
O12 O 0.3979(3) 0.72115(18) 0.2771(4) 0.083(2) Uani 1 1 d . . . . .
O13 O 0.3054(4) 0.5000 0.4701(7) 0.090(2) Uani 1 2 d S TU P A .
H13 H 0.3059 0.5240 0.4495 0.108 Uiso 0.5 1 d R U P . .
O14 O 0.4266(3) 0.5000 0.7510(8) 0.100(3) Uani 1 2 d S T P B .
H14A H 0.4234 0.4806 0.7885 0.149 Uiso 1 1 d R U . . .
O15 O 0.1769(3) 0.5000 0.5560(7) 0.086(3) Uani 1 2 d S T P B .
H15 H 0.1737 0.5210 0.5886 0.103 Uiso 1 1 d R U . . .
O16 O 0.2936(8) 0.4343(5) 0.2024(10) 0.113(4) Uani 0.3940(13) 1 d D U P A 1
H16A H 0.3160 0.4415 0.1777 0.170 Uiso 0.3940(13) 1 d R U P A 1
H16B H 0.2648 0.4385 0.1573 0.170 Uiso 0.3940(13) 1 d R U P A 1
O17 O 0.2466(5) 0.5000 0.2161(8) 0.120(3) Uani 0.788(3) 2 d DS TU P A 1
H17A H 0.2162 0.5000 0.2125 0.144 Uiso 0.788(3) 2 d R U P A 1
H17B H 0.2510 0.5000 0.1575 0.144 Uiso 0.788(3) 2 d R U P A 1
O18 O 0.3558(4) 0.5000 0.3012(12) 0.113(3) Uani 0.788(3) 2 d DS TU P A 1
H18B H 0.3682 0.5168 0.3502 0.135 Uiso 0.3940(13) 1 d R U P A 1
H18C H 0.3395 0.5137 0.2478 0.135 Uiso 0.3940(13) 1 d R U P A 1
O19 O 0.3261(12) 0.4561(8) 0.276(2) 0.110(4) Uani 0.212(3) 1 d D U P A 2
H19B H 0.2972 0.4576 0.2812 0.132 Uiso 0.212(3) 1 d R U P A 2
H19C H 0.3381 0.4334 0.3002 0.132 Uiso 0.212(3) 1 d R U P A 2
O20 O 0.4034(19) 0.5000 0.265(3) 0.118(5) Uani 0.212(3) 2 d DS TU P A 2
H20A H 0.4272 0.5166 0.2889 0.177 Uiso 0.1060(13) 1 d R U P A 2
H20B H 0.4153 0.4767 0.2641 0.177 Uiso 0.1060(13) 1 d R U P A 2
O21 O 0.4964(5) 0.6530(3) 1.0625(11) 0.100(4) Uani 0.5 1 d . U P D .
H21A H 0.5152 0.6498 1.1256 0.151 Uiso 0.5 1 d R U P . .
H21B H 0.4663 0.6475 1.0565 0.151 Uiso 0.5 1 d R U P . .
C1 C 0.3794(3) 0.29990(18) 0.9878(5) 0.0432(18) Uani 1 1 d . . . . .
C2 C 0.1923(3) 0.3075(2) 0.8378(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2970(3) 0.40675(19) 0.7331(5) 0.0407(16) Uani 1 1 d . . . . .
C4 C 0.3343(3) 0.31957(19) 0.9189(6) 0.0451(18) Uani 1 1 d . . . . .
C5 C 0.2863(3) 0.3049(2) 0.9091(5) 0.0491(19) Uani 1 1 d . . . . .
H5 H 0.2840 0.2819 0.9462 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2415(3) 0.3233(2) 0.8460(6) 0.0511(19) Uani 1 1 d . . . . .
C7 C 0.2467(3) 0.3575(2) 0.7893(6) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.2177 0.3711 0.7488 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2933(3) 0.37169(19) 0.7919(6) 0.0467(18) Uani 1 1 d . . . . .
C9 C 0.3370(3) 0.35308(18) 0.8592(5) 0.0432(17) Uani 1 1 d . . . . .
H9 H 0.3685 0.3633 0.8642 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0853(3) 0.30555(19) 0.0353(5) 0.0408(17) Uani 1 1 d . . . . .
C11 C -0.0068(4) 0.3560(3) 0.2616(8) 0.084(3) Uani 1 1 d . U . . .
C12 C 0.1646(3) 0.4089(2) 0.3066(6) 0.058(2) Uani 1 1 d . . . . .
C13 C 0.0840(2) 0.32971(17) 0.1243(5) 0.0350(15) Uani 1 1 d . . . . .
C14 C 0.0420(3) 0.33037(19) 0.1550(5) 0.0472(18) Uani 1 1 d . . . . .
H14 H 0.0152 0.3132 0.1221 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0382(3) 0.3557(2) 0.2335(6) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.0802(3) 0.3807(2) 0.2820(7) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.0792 0.3973 0.3361 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1215(3) 0.3818(2) 0.2540(6) 0.0492(18) Uani 1 1 d . . . . .
C18 C 0.1229(3) 0.3567(2) 0.1735(6) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.1508 0.3579 0.1517 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4835(3) 0.7245(2) 0.7578(7) 0.062(2) Uani 1 1 d D . . . .
C20 C 0.4198(3) 0.7399(3) 0.3658(6) 0.061(2) Uani 1 1 d . . . . .
C21 C 0.4121(5) 0.6085(3) 0.5196(7) 0.109(4) Uani 1 1 d D U . . .
C22 C 0.4616(3) 0.7073(2) 0.6510(5) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.4536(3) 0.7316(2) 0.5638(6) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.4626 0.7587 0.5721 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4316(3) 0.7153(2) 0.4623(6) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.4221(4) 0.6736(3) 0.4534(6) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.4095 0.6619 0.3877 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4312(4) 0.6492(2) 0.5421(6) 0.077(3) Uani 1 1 d . . . . .
C27 C 0.4509(3) 0.6667(2) 0.6398(6) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.4569 0.6507 0.6987 0.081 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
Eu1 O9 2.281(9) 2_657 ?
Eu1 O9 2.281(9) . ?
Eu1 O1 2.333(5) 6_565 ?
Eu1 O1 2.333(5) 5_667 ?
Eu1 O6 2.425(5) 3_556 ?
Eu1 O6 2.425(5) 4_556 ?
Eu1 O21 2.451(10) 2_657 ?
Eu1 O21 2.452(10) . ?
Eu1 O9' 2.51(2) . ?
Eu1 O9' 2.51(2) 2_657 ?
Eu1 O10' 2.83(3) 2_657 ?
Eu1 O10' 2.83(3) . ?
Eu2 O7 2.310(5) 3 ?
Eu2 O10 2.319(9) 2_656 ?
Eu2 O2 2.352(4) 6_564 ?
Eu2 O5 2.419(5) 4 ?
Eu2 O12 2.430(5) . ?
Eu2 O3 2.488(5) 4_556 ?
Eu2 O4 2.502(5) 4_556 ?
Eu2 O11 2.579(5) . ?
Eu2 O10' 2.59(3) 2_656 ?
Eu2 C2 2.896(8) 4_556 ?
Eu2 O6 2.919(5) 4 ?
Eu2 C10 3.057(7) 4 ?
Co1 N10' 2.019(12) 6_565 ?
Co1 N10' 2.019(12) . ?
Co1 O14 2.065(9) . ?
Co1 O13 2.114(10) . ?
Co1 N2 2.138(5) 6_565 ?
Co1 N2 2.138(5) . ?
Co1 N10 2.206(14) . ?
Co1 N10 2.206(14) 6_565 ?
Co2 O15 2.059(9) . ?
Co2 O13 2.110(9) . ?
Co2 N6 2.127(7) . ?
Co2 N6 2.127(7) 6_565 ?
Co2 N3 2.134(5) 6_565 ?
Co2 N3 2.134(5) . ?
Co3 Co3 2.010(5) 6_565 ?
Co3 O17 2.043(8) . ?
Co3 O13 2.049(8) . ?
Co3 N11 2.063(13) 6_565 ?
Co3 O18 2.085(8) . ?
Co3 N7 2.115(10) . ?
Co3 O16 2.129(9) . ?
Co3' N11' 1.982(13) 6_565 ?
Co3' N11' 1.982(13) . ?
Co3' O19 2.105(10) . ?
Co3' O19 2.105(10) 6_565 ?
Co3' O20 2.105(10) . ?
N1 N2 1.333(6) . ?
N1 C3 1.374(8) . ?
N2 N3 1.325(7) . ?
N3 N4 1.368(7) . ?
N4 C3 1.351(8) . ?
N5 C12 1.295(8) . ?
N5 N6 1.306(8) . ?
N6 N7 1.319(10) . ?
N7 N8 1.387(10) . ?
N8 C12 1.272(11) . ?
N9 N10' 1.362(8) . ?
N9 N10 1.375(9) . ?
N9 C21 1.378(8) . ?
N10 N11 1.397(9) . ?
N11 N12 1.374(9) . ?
N11 Co3 2.063(13) 6_565 ?
N12 C21 1.444(9) . ?
N10' N11' 1.386(9) . ?
N11' N12' 1.382(9) . ?
N12' C21 1.407(9) . ?
O1 C1 1.272(8) . ?
O1 Eu1 2.333(5) 5_667 ?
O2 C1 1.259(7) . ?
O2 Eu2 2.352(4) 6_566 ?
O3 C2 1.262(7) . ?
O3 Eu2 2.488(5) 4_546 ?
O4 C2 1.267(9) . ?
O4 Eu2 2.502(5) 4_546 ?
O5 C10 1.318(8) . ?
O5 Eu2 2.419(5) 4_545 ?
O6 C10 1.227(7) . ?
O6 Eu1 2.424(5) 3_444 ?
O6 Eu2 2.919(5) 4_545 ?
O7 C11 1.232(10) . ?
O7 Eu2 2.310(5) 3_445 ?
O8 C11 1.271(15) . ?
O9 C19 1.159(11) . ?
O10 C19 1.241(8) . ?
O10 Eu2 2.319(9) 2_656 ?
O8' C11 1.34(4) . ?
O9' C19 1.52(2) . ?
O10' C19 0.96(3) . ?
O10' Eu2 2.59(3) 2_656 ?
O11 C20 1.229(9) . ?
O12 C20 1.315(9) . ?
O13 Co3 2.049(8) 6_565 ?
O13 H13 0.8456 . ?
O14 H14A 0.8478 . ?
O15 H15 0.8469 . ?
O16 H16A 0.8450 . ?
O16 H16B 0.8464 . ?
O17 Co3 2.043(8) 6_565 ?
O17 H17A 0.8424 . ?
O17 H17B 0.8521 . ?
O18 Co3 2.085(8) 6_565 ?
O18 H18B 0.8493 . ?
O18 H18C 0.8498 . ?
O19 H19B 0.8425 . ?
O19 H19C 0.8454 . ?
O20 H20A 0.8442 . ?
O20 H20B 0.8443 . ?
O21 O21 1.79(3) 2_657 ?
O21 H21A 0.8519 . ?
O21 H21B 0.8424 . ?
C1 C4 1.453(9) . ?
C2 C6 1.449(10) . ?
C2 Eu2 2.896(8) 4_546 ?
C3 C8 1.437(8) . ?
C4 C9 1.397(8) . ?
C4 C5 1.398(9) . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(8) . ?
C7 C8 1.382(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(9) . ?
C9 H9 0.9300 . ?
C10 C13 1.469(8) . ?
C10 Eu2 3.057(7) 4_545 ?
C11 C15 1.446(11) . ?
C12 C17 1.482(10) . ?
C13 C14 1.383(9) . ?
C13 C18 1.397(9) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(10) . ?
C16 C17 1.343(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9300 . ?
C19 C22 1.491(10) . ?
C20 C24 1.489(10) . ?
C21 C26 1.447(11) . ?
C22 C27 1.378(10) . ?
C22 C23 1.393(10) . ?
C23 C24 1.419(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(10) . ?
C25 C26 1.407(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(10) . ?
C27 H27 0.9300 . ?

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
O9 Eu1 O9 154.5(5) 2_657 . ?
O9 Eu1 O1 87.7(3) 2_657 6_565 ?
O9 Eu1 O1 82.0(3) . 6_565 ?
O9 Eu1 O1 82.0(3) 2_657 5_667 ?
O9 Eu1 O1 87.7(3) . 5_667 ?
O1 Eu1 O1 132.0(3) 6_565 5_667 ?
O9 Eu1 O6 103.7(3) 2_657 3_556 ?
O9 Eu1 O6 95.9(3) . 3_556 ?
O1 Eu1 O6 152.35(18) 6_565 3_556 ?
O1 Eu1 O6 75.09(16) 5_667 3_556 ?
O9 Eu1 O6 95.9(3) 2_657 4_556 ?
O9 Eu1 O6 103.7(3) . 4_556 ?
O1 Eu1 O6 75.09(16) 6_565 4_556 ?
O1 Eu1 O6 152.35(19) 5_667 4_556 ?
O6 Eu1 O6 78.7(2) 3_556 4_556 ?
O9 Eu1 O21 97.5(4) 2_657 2_657 ?
O9 Eu1 O21 57.3(4) . 2_657 ?
O1 Eu1 O21 73.5(3) 6_565 2_657 ?
O1 Eu1 O21 61.8(3) 5_667 2_657 ?
O6 Eu1 O21 128.2(3) 3_556 2_657 ?
O6 Eu1 O21 145.2(3) 4_556 2_657 ?
O9 Eu1 O21 57.3(4) 2_657 . ?
O9 Eu1 O21 97.5(4) . . ?
O1 Eu1 O21 61.8(3) 6_565 . ?
O1 Eu1 O21 73.5(3) 5_667 . ?
O6 Eu1 O21 145.2(3) 3_556 . ?
O6 Eu1 O21 128.2(3) 4_556 . ?
O21 Eu1 O21 42.8(6) 2_657 . ?
O1 Eu1 O9' 67.9(5) 6_565 . ?
O1 Eu1 O9' 114.2(6) 5_667 . ?
O6 Eu1 O9' 98.2(5) 3_556 . ?
O6 Eu1 O9' 78.0(6) 4_556 . ?
O21 Eu1 O9' 76.6(6) 2_657 . ?
O21 Eu1 O9' 108.1(6) . . ?
O1 Eu1 O9' 114.2(6) 6_565 2_657 ?
O1 Eu1 O9' 67.9(5) 5_667 2_657 ?
O6 Eu1 O9' 78.0(6) 3_556 2_657 ?
O6 Eu1 O9' 98.2(5) 4_556 2_657 ?
O21 Eu1 O9' 108.1(6) 2_657 2_657 ?
O21 Eu1 O9' 76.6(6) . 2_657 ?
O9' Eu1 O9' 175.1(10) . 2_657 ?
O1 Eu1 O10' 79.1(6) 6_565 2_657 ?
O1 Eu1 O10' 109.9(6) 5_667 2_657 ?
O6 Eu1 O10' 97.7(6) 3_556 2_657 ?
O6 Eu1 O10' 65.1(5) 4_556 2_657 ?
O21 Eu1 O10' 122.1(6) 2_657 2_657 ?
O21 Eu1 O10' 79.3(6) . 2_657 ?
O9' Eu1 O10' 135.6(8) . 2_657 ?
O9' Eu1 O10' 43.1(7) 2_657 2_657 ?
O1 Eu1 O10' 109.9(6) 6_565 . ?
O1 Eu1 O10' 79.1(6) 5_667 . ?
O6 Eu1 O10' 65.1(5) 3_556 . ?
O6 Eu1 O10' 97.7(6) 4_556 . ?
O21 Eu1 O10' 79.3(6) 2_657 . ?
O21 Eu1 O10' 122.1(6) . . ?
O9' Eu1 O10' 43.1(8) . . ?
O9' Eu1 O10' 135.6(8) 2_657 . ?
O10' Eu1 O10' 158.6(10) 2_657 . ?
O7 Eu2 O10 74.1(3) 3 2_656 ?
O7 Eu2 O2 149.72(18) 3 6_564 ?
O10 Eu2 O2 94.1(3) 2_656 6_564 ?
O7 Eu2 O5 80.9(2) 3 4 ?
O10 Eu2 O5 116.7(3) 2_656 4 ?
O2 Eu2 O5 79.93(17) 6_564 4 ?
O7 Eu2 O12 129.2(2) 3 . ?
O10 Eu2 O12 78.9(3) 2_656 . ?
O2 Eu2 O12 73.04(18) 6_564 . ?
O5 Eu2 O12 149.9(2) 4 . ?
O7 Eu2 O3 127.98(18) 3 4_556 ?
O10 Eu2 O3 156.1(3) 2_656 4_556 ?
O2 Eu2 O3 70.77(16) 6_564 4_556 ?
O5 Eu2 O3 79.8(2) 4 4_556 ?
O12 Eu2 O3 79.0(2) . 4_556 ?
O7 Eu2 O4 78.14(18) 3 4_556 ?
O10 Eu2 O4 142.9(3) 2_656 4_556 ?
O2 Eu2 O4 121.66(17) 6_564 4_556 ?
O5 Eu2 O4 81.82(18) 4 4_556 ?
O12 Eu2 O4 101.0(2) . 4_556 ?
O3 Eu2 O4 51.58(15) 4_556 4_556 ?
O7 Eu2 O11 79.07(19) 3 . ?
O10 Eu2 O11 75.6(3) 2_656 . ?
O2 Eu2 O11 125.70(16) 6_564 . ?
O5 Eu2 O11 152.27(17) 4 . ?
O12 Eu2 O11 52.69(18) . . ?
O3 Eu2 O11 97.82(19) 4_556 . ?
O4 Eu2 O11 75.46(19) 4_556 . ?
O7 Eu2 O10' 86.7(6) 3 2_656 ?
O2 Eu2 O10' 78.0(6) 6_564 2_656 ?
O5 Eu2 O10' 109.5(6) 4 2_656 ?
O12 Eu2 O10' 77.9(7) . 2_656 ?
O3 Eu2 O10' 145.3(6) 4_556 2_656 ?
O4 Eu2 O10' 159.5(6) 4_556 2_656 ?
O11 Eu2 O10' 88.3(6) . 2_656 ?
O7 Eu2 C2 103.1(2) 3 4_556 ?
O10 Eu2 C2 162.4(3) 2_656 4_556 ?
O2 Eu2 C2 96.09(19) 6_564 4_556 ?
O5 Eu2 C2 79.3(2) 4 4_556 ?
O12 Eu2 C2 90.4(2) . 4_556 ?
O3 Eu2 C2 25.72(16) 4_556 4_556 ?
O4 Eu2 C2 25.86(17) 4_556 4_556 ?
O11 Eu2 C2 86.8(2) . 4_556 ?
O10' Eu2 C2 168.0(6) 2_656 4_556 ?
O7 Eu2 O6 81.45(16) 3 4 ?
O10 Eu2 O6 71.5(3) 2_656 4 ?
O2 Eu2 O6 68.31(14) 6_564 4 ?
O5 Eu2 O6 47.63(16) 4 4 ?
O12 Eu2 O6 128.50(18) . 4 ?
O3 Eu2 O6 116.86(16) 4_556 4 ?
O4 Eu2 O6 127.84(15) 4_556 4 ?
O11 Eu2 O6 145.22(17) . 4 ?
O10' Eu2 O6 62.0(6) 2_656 4 ?
C2 Eu2 O6 125.81(17) 4_556 4 ?
O7 Eu2 C10 77.14(19) 3 4 ?
O10 Eu2 C10 92.7(3) 2_656 4 ?
O2 Eu2 C10 75.68(17) 6_564 4 ?
O5 Eu2 C10 24.49(17) 4 4 ?
O12 Eu2 C10 146.83(19) . 4 ?
O3 Eu2 C10 100.95(18) 4_556 4 ?
O4 Eu2 C10 104.56(18) 4_556 4 ?
O11 Eu2 C10 155.62(18) . 4 ?
O10' Eu2 C10 85.1(6) 2_656 4 ?
C2 Eu2 C10 103.74(19) 4_556 4 ?
O6 Eu2 C10 23.55(14) 4 4 ?
N10' Co1 N10' 89.3(7) 6_565 . ?
N10' Co1 O14 84.9(4) 6_565 . ?
N10' Co1 O14 84.9(4) . . ?
N10' Co1 O13 94.7(4) 6_565 . ?
N10' Co1 O13 94.7(4) . . ?
O14 Co1 O13 179.4(4) . . ?
N10' Co1 N2 176.9(4) 6_565 6_565 ?
N10' Co1 N2 91.4(4) . 6_565 ?
O14 Co1 N2 92.1(3) . 6_565 ?
O13 Co1 N2 88.3(2) . 6_565 ?
N10' Co1 N2 91.3(4) 6_565 . ?
N10' Co1 N2 176.9(4) . . ?
O14 Co1 N2 92.1(3) . . ?
O13 Co1 N2 88.3(2) . . ?
N2 Co1 N2 87.9(3) 6_565 . ?
O14 Co1 N10 99.0(3) . . ?
O13 Co1 N10 80.6(3) . . ?
N2 Co1 N10 83.3(4) 6_565 . ?
N2 Co1 N10 166.0(4) . . ?
O14 Co1 N10 99.0(3) . 6_565 ?
O13 Co1 N10 80.6(3) . 6_565 ?
N2 Co1 N10 166.0(4) 6_565 6_565 ?
N2 Co1 N10 83.3(4) . 6_565 ?
N10 Co1 N10 103.2(8) . 6_565 ?
O15 Co2 O13 179.1(4) . . ?
O15 Co2 N6 90.6(3) . . ?
O13 Co2 N6 90.0(3) . . ?
O15 Co2 N6 90.6(3) . 6_565 ?
O13 Co2 N6 90.0(3) . 6_565 ?
N6 Co2 N6 93.8(4) . 6_565 ?
O15 Co2 N3 92.8(2) . 6_565 ?
O13 Co2 N3 86.5(2) . 6_565 ?
N6 Co2 N3 175.5(2) . 6_565 ?
N6 Co2 N3 89.2(2) 6_565 6_565 ?
O15 Co2 N3 92.8(2) . . ?
O13 Co2 N3 86.5(2) . . ?
N6 Co2 N3 89.2(2) . . ?
N6 Co2 N3 175.5(3) 6_565 . ?
N3 Co2 N3 87.6(3) 6_565 . ?
Co3 Co3 O17 60.54(15) 6_565 . ?
Co3 Co3 O13 60.63(14) 6_565 . ?
O17 Co3 O13 107.4(4) . . ?
Co3 Co3 N11 122.9(3) 6_565 6_565 ?
O17 Co3 N11 172.3(5) . 6_565 ?
O13 Co3 N11 79.8(4) . 6_565 ?
Co3 Co3 O18 61.18(14) 6_565 . ?
O17 Co3 O18 88.9(5) . . ?
O13 Co3 O18 97.0(4) . . ?
N11 Co3 O18 87.4(5) 6_565 . ?
Co3 Co3 N7 119.5(3) 6_565 . ?
O17 Co3 N7 86.0(4) . . ?
O13 Co3 N7 88.8(3) . . ?
N11 Co3 N7 97.2(5) 6_565 . ?
O18 Co3 N7 173.2(5) . . ?
Co3 Co3 O16 123.5(5) 6_565 . ?
O17 Co3 O16 76.6(6) . . ?
O13 Co3 O16 175.7(5) . . ?
N11 Co3 O16 96.3(6) 6_565 . ?
O18 Co3 O16 84.5(6) . . ?
N7 Co3 O16 90.0(6) . . ?
N11' Co3' N11' 97.1(8) 6_565 . ?
N11' Co3' O19 87.7(10) 6_565 . ?
N11' Co3' O19 175.1(10) . . ?
N11' Co3' O19 175.1(10) 6_565 6_565 ?
N11' Co3' O19 87.7(10) . 6_565 ?
O19 Co3' O19 87.5(19) . 6_565 ?
N11' Co3' O20 99.7(11) 6_565 . ?
N11' Co3' O20 99.7(11) . . ?
O19 Co3' O20 78.6(14) . . ?
O19 Co3' O20 78.6(14) 6_565 . ?
N2 N1 C3 105.1(5) . . ?
N3 N2 N1 109.3(5) . . ?
N3 N2 Co1 116.1(4) . . ?
N1 N2 Co1 134.5(5) . . ?
N2 N3 N4 110.8(5) . . ?
N2 N3 Co2 120.5(4) . . ?
N4 N3 Co2 128.7(4) . . ?
C3 N4 N3 103.2(6) . . ?
C12 N5 N6 106.0(6) . . ?
N5 N6 N7 110.6(7) . . ?
N5 N6 Co2 131.0(5) . . ?
N7 N6 Co2 118.3(6) . . ?
N6 N7 N8 104.6(8) . . ?
N6 N7 Co3 122.1(6) . . ?
N8 N7 Co3 130.3(8) . . ?
C12 N8 N7 106.3(8) . . ?
N10' N9 C21 114.5(8) . . ?
N10 N9 C21 94.9(8) . . ?
N9 N10 N11 117.3(10) . . ?
N9 N10 Co1 118.3(8) . . ?
N11 N10 Co1 117.1(8) . . ?
N12 N11 N10 103.8(11) . . ?
N12 N11 Co3 127.9(9) . 6_565 ?
N10 N11 Co3 128.2(7) . 6_565 ?
N11 N12 C21 101.7(10) . . ?
N9 N10' N11' 100.2(9) . . ?
N9 N10' Co1 132.3(9) . . ?
N11' N10' Co1 122.1(8) . . ?
N12' N11' N10' 112.4(10) . . ?
N12' N11' Co3' 130.8(10) . . ?
N10' N11' Co3' 112.4(8) . . ?
N11' N12' C21 105.3(10) . . ?
C1 O1 Eu1 141.1(4) . 5_667 ?
C1 O2 Eu2 149.0(4) . 6_566 ?
C2 O3 Eu2 95.5(5) . 4_546 ?
C2 O4 Eu2 94.7(4) . 4_546 ?
C10 O5 Eu2 106.0(4) . 4_545 ?
C10 O6 Eu1 158.7(5) . 3_444 ?
C10 O6 Eu2 84.6(4) . 4_545 ?
Eu1 O6 Eu2 114.15(16) 3_444 4_545 ?
C11 O7 Eu2 161.2(7) . 3_445 ?
C19 O9 Eu1 133.1(8) . . ?
C19 O10 Eu2 146.5(9) . 2_656 ?
C19 O9' Eu1 101.6(12) . . ?
C19 O10' Eu2 145(2) . 2_656 ?
C19 O10' Eu1 102.7(19) . . ?
Eu2 O10' Eu1 111.9(9) 2_656 . ?
C20 O11 Eu2 89.7(5) . . ?
C20 O12 Eu2 94.4(5) . . ?
Co3 O13 Co3 58.7(3) . 6_565 ?
Co3 O13 Co2 115.0(4) . . ?
Co3 O13 Co2 115.0(4) 6_565 . ?
Co3 O13 Co1 128.8(4) . . ?
Co3 O13 Co1 128.8(4) 6_565 . ?
Co2 O13 Co1 104.9(4) . . ?
Co3 O13 H13 99.8 . . ?
Co3 O13 H13 41.2 6_565 . ?
Co2 O13 H13 101.8 . . ?
Co1 O13 H13 101.9 . . ?
Co1 O14 H14A 109.3 . . ?
Co2 O15 H15 114.1 . . ?
Co3 O16 H16A 110.3 . . ?
Co3 O16 H16B 107.4 . . ?
H16A O16 H16B 108.8 . . ?
Co3 O17 Co3 58.9(3) . 6_565 ?
Co3 O17 H17A 118.9 . . ?
Co3 O17 H17A 118.9 6_565 . ?
Co3 O17 H17B 117.2 . . ?
Co3 O17 H17B 117.2 6_565 . ?
H17A O17 H17B 114.6 . . ?
Co3 O18 Co3 57.6(3) 6_565 . ?
Co3 O18 H18B 69.4 6_565 . ?
Co3 O18 H18B 106.2 . . ?
Co3 O18 H18C 72.6 6_565 . ?
Co3 O18 H18C 102.5 . . ?
H18B O18 H18C 106.5 . . ?
Co3' O19 H19B 104.5 . . ?
Co3' O19 H19C 106.7 . . ?
H19B O19 H19C 106.5 . . ?
Co3' O20 H20A 102.2 . . ?
Co3' O20 H20B 106.9 . . ?
H20A O20 H20B 109.6 . . ?
O21 O21 Eu1 68.6(3) 2_657 . ?
O21 O21 H21A 137.3 2_657 . ?
Eu1 O21 H21A 112.6 . . ?
O21 O21 H21B 110.3 2_657 . ?
Eu1 O21 H21B 109.0 . . ?
H21A O21 H21B 109.2 . . ?
O2 C1 O1 124.4(7) . . ?
O2 C1 C4 118.3(7) . . ?
O1 C1 C4 117.3(6) . . ?
O3 C2 O4 118.2(7) . . ?
O3 C2 C6 121.5(7) . . ?
O4 C2 C6 120.3(6) . . ?
O3 C2 Eu2 58.8(4) . 4_546 ?
O4 C2 Eu2 59.5(4) . 4_546 ?
C6 C2 Eu2 177.6(5) . 4_546 ?
N4 C3 N1 111.5(5) . . ?
N4 C3 C8 123.0(6) . . ?
N1 C3 C8 125.4(6) . . ?
C9 C4 C5 117.6(7) . . ?
C9 C4 C1 121.7(6) . . ?
C5 C4 C1 120.6(6) . . ?
C4 C5 C6 123.0(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 116.7(7) . . ?
C5 C6 C2 121.7(6) . . ?
C7 C6 C2 121.6(7) . . ?
C8 C7 C6 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 C3 120.7(7) . . ?
C9 C8 C3 120.5(7) . . ?
C4 C9 C8 121.6(7) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O6 C10 O5 119.9(6) . . ?
O6 C10 C13 120.6(7) . . ?
O5 C10 C13 119.5(6) . . ?
O6 C10 Eu2 71.9(4) . 4_545 ?
O5 C10 Eu2 49.5(3) . 4_545 ?
C13 C10 Eu2 164.2(5) . 4_545 ?
O7 C11 O8 117.4(11) . . ?
O7 C11 O8' 121.5(17) . . ?
O7 C11 C15 122.3(8) . . ?
O8 C11 C15 119.0(10) . . ?
O8' C11 C15 105.2(17) . . ?
N8 C12 N5 112.4(7) . . ?
N8 C12 C17 123.5(7) . . ?
N5 C12 C17 124.1(7) . . ?
C14 C13 C18 117.1(6) . . ?
C14 C13 C10 121.8(6) . . ?
C18 C13 C10 120.7(6) . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.4(7) . . ?
C14 C15 C11 120.9(7) . . ?
C16 C15 C11 122.8(7) . . ?
C17 C16 C15 123.4(7) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 118.0(7) . . ?
C16 C17 C12 121.5(7) . . ?
C18 C17 C12 120.4(7) . . ?
C17 C18 C13 122.3(7) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O9 C19 O10 122.6(10) . . ?
O10' C19 C22 145(2) . . ?
O9 C19 C22 119.6(8) . . ?
O10 C19 C22 116.6(9) . . ?
O10' C19 O9' 103(2) . . ?
C22 C19 O9' 111.1(10) . . ?
O10' C19 Eu1 60.1(17) . . ?
O9 C19 Eu1 31.5(5) . . ?
O10 C19 Eu1 92.6(7) . . ?
C22 C19 Eu1 150.7(5) . . ?
O9' C19 Eu1 50.5(9) . . ?
O11 C20 O12 122.2(8) . . ?
O11 C20 C24 120.8(7) . . ?
O12 C20 C24 117.0(7) . . ?
N9 C21 N12' 101.3(9) . . ?
N9 C21 N12 113.5(9) . . ?
N9 C21 C26 120.0(8) . . ?
N12' C21 C26 126.0(9) . . ?
N12 C21 C26 115.8(9) . . ?
C27 C22 C23 120.4(7) . . ?
C27 C22 C19 119.0(7) . . ?
C23 C22 C19 120.6(7) . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 117.7(7) . . ?
C25 C24 C20 118.8(7) . . ?
C23 C24 C20 123.4(7) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 C21 126.3(8) . . ?
C25 C26 C21 113.9(8) . . ?
C22 C27 C26 121.0(7) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?

_refine_diff_density_max         1.794
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.127



####################################################################### 
# 
# 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 2025399'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2020-09-25 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            'C66 H113 Co3 Gd3 N30 O49'
_chemical_formula_weight         2759.40

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.145(5)
_cell_length_b                   33.446(6)
_cell_length_c                   13.581(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.479(2)
_cell_angle_gamma                90
_cell_volume                     11977(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             5536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31467
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10730
_reflns_number_gt                6825
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10730
_refine_ls_number_parameters     582
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.72028(2) 1.0000 0.03359(17) Uani 1 2 d S T P . .
Gd2 Gd 0.40549(2) 0.77734(2) 0.17185(3) 0.02988(14) Uani 1 1 d . U . . .
Co1 Co 0.36472(6) 0.5000 0.61143(12) 0.0335(4) Uani 1 2 d S T P . .
Co2 Co 0.23797(6) 0.5000 0.51093(11) 0.0329(4) Uani 1 2 d S T P . .
Co3 Co 0.29790(10) 0.47002(8) 0.33457(19) 0.0405(7) Uani 0.4281(15) 1 d D . P A
1
Co3' Co 0.3649(4) 0.5000 0.3781(9) 0.0405(7) Uani 0.144(3) 2 d DS T P A 2
N1 N 0.3395(2) 0.42510(17) 0.7371(5) 0.0383(17) Uani 1 1 d . . . . .
N2 N 0.3261(2) 0.45518(17) 0.6677(5) 0.0358(16) Uani 1 1 d . . . . .
N3 N 0.2751(3) 0.45589(18) 0.6260(5) 0.0363(16) Uani 1 1 d . . . . .
N4 N 0.2546(2) 0.42550(18) 0.6641(5) 0.0449(19) Uani 1 1 d . . . . .
N5 N 0.1625(3) 0.43556(19) 0.3737(5) 0.0412(17) Uani 1 1 d . . . . .
N6 N 0.2074(3) 0.4536(2) 0.4004(6) 0.0471(19) Uani 1 1 d . . . . .
N7 N 0.2337(4) 0.4383(3) 0.3468(9) 0.114(4) Uani 1 1 d . U . . .
N8 N 0.2071(4) 0.4077(3) 0.2901(8) 0.099(3) Uani 1 1 d . U . . .
N9 N 0.4146(3) 0.58142(19) 0.5989(6) 0.060(2) Uani 1 1 d D . . . .
N10 N 0.3871(5) 0.5505(3) 0.5380(9) 0.032(3) Uani 0.523(7) 1 d D U P B 1
N11 N 0.3525(6) 0.5628(4) 0.4420(10) 0.074(4) Uani 0.523(7) 1 d D . P B 1
N12 N 0.3649(5) 0.6022(4) 0.4345(11) 0.067(3) Uani 0.523(7) 1 d D . P B 1
N10' N 0.4043(6) 0.5423(3) 0.5684(11) 0.032(3) Uani 0.477(7) 1 d D . P A 2
N11' N 0.4071(8) 0.5440(4) 0.4684(12) 0.074(4) Uani 0.477(7) 1 d D . P A 2
N12' N 0.4220(6) 0.5818(4) 0.4494(12) 0.067(3) Uani 0.477(7) 1 d D . P A 2
O1 O 0.4204(2) 0.30851(18) 0.9761(6) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.3754(2) 0.27616(15) 1.0563(4) 0.0452(15) Uani 1 1 d . . . . .
O3 O 0.1887(2) 0.27395(17) 0.8770(5) 0.0560(17) Uani 1 1 d . . . . .
O4 O 0.1523(2) 0.32797(17) 0.7932(5) 0.0519(16) Uani 1 1 d . . . . .
O5 O 0.1138(3) 0.31220(17) -0.0093(4) 0.0571(18) Uani 1 1 d . . . . .
O6 O 0.0526(2) 0.27603(15) 0.0042(5) 0.0490(16) Uani 1 1 d . . . . .
O7 O -0.0419(2) 0.33260(18) 0.2251(5) 0.0597(18) Uani 1 1 d . . . . .
O8 O -0.0182(9) 0.3865(8) 0.3107(16) 0.095(4) Uani 0.378(11) 1 d . U P C 1
O9 O 0.4764(4) 0.7066(4) 0.8260(7) 0.067(3) Uani 0.691(11) 1 d . . P D 1
O10 O 0.5141(5) 0.7530(3) 0.7664(9) 0.057(3) Uani 0.691(11) 1 d D . P D 1
O8' O 0.0089(5) 0.3587(5) 0.3782(10) 0.095(4) Uani 0.622(11) 1 d . . P C 2
O9' O 0.4402(11) 0.7253(8) 0.8102(16) 0.067(3) Uani 0.309(11) 1 d . . P D 2
O10' O 0.5139(13) 0.7420(10) 0.8082(19) 0.057(3) Uani 0.309(11) 1 d . . P D 2
O11 O 0.4261(2) 0.77517(18) 0.3686(4) 0.0538(15) Uani 1 1 d . U . . .
O12 O 0.3963(3) 0.72044(19) 0.2751(5) 0.072(2) Uani 1 1 d . . . . .
O13 O 0.3050(4) 0.5000 0.4697(7) 0.074(2) Uani 1 2 d S TU P A .
H13 H 0.3055 0.5240 0.4492 0.089 Uiso 0.5 1 d R U P . .
O14 O 0.4254(3) 0.5000 0.7525(8) 0.076(3) Uani 1 2 d S T P B .
H14A H 0.4222 0.4806 0.7899 0.114 Uiso 1 1 d R U . . .
O15 O 0.1741(3) 0.5000 0.5522(7) 0.060(3) Uani 1 2 d S T P B .
H15 H 0.1710 0.5210 0.5847 0.072 Uiso 1 1 d R U . . .
O16 O 0.2922(7) 0.4334(5) 0.2043(10) 0.092(3) Uani 0.4281(15) 1 d D U P A 1
H16A H 0.3146 0.4406 0.1796 0.138 Uiso 0.4281(15) 1 d R U P A 1
H16B H 0.2634 0.4375 0.1592 0.138 Uiso 0.4281(15) 1 d R U P A 1
O17 O 0.2461(4) 0.5000 0.2113(8) 0.098(3) Uani 0.856(3) 2 d DS TU P A 1
H17A H 0.2157 0.5000 0.2077 0.118 Uiso 0.856(3) 2 d R U P A 1
H17B H 0.2505 0.5000 0.1527 0.118 Uiso 0.856(3) 2 d R U P A 1
O18 O 0.3549(4) 0.5000 0.2998(11) 0.090(2) Uani 0.856(3) 2 d DS TU P A 1
H18B H 0.3673 0.5168 0.3488 0.108 Uiso 0.4281(15) 1 d R U P A 1
H18C H 0.3386 0.5137 0.2464 0.108 Uiso 0.4281(15) 1 d R U P A 1
O19 O 0.3147(17) 0.4621(13) 0.266(3) 0.088(4) Uani 0.144(3) 1 d D U P A 2
H19B H 0.2858 0.4636 0.2717 0.106 Uiso 0.144(3) 1 d R U P A 2
H19C H 0.3266 0.4394 0.2907 0.106 Uiso 0.144(3) 1 d R U P A 2
O20 O 0.406(2) 0.5000 0.275(4) 0.090(5) Uani 0.144(3) 2 d DS TU P A 2
H20A H 0.4295 0.5166 0.2994 0.135 Uiso 0.0719(15) 1 d R U P A 2
H20B H 0.4176 0.4767 0.2745 0.135 Uiso 0.0719(15) 1 d R U P A 2
O21 O 0.4970(8) 0.6487(4) 1.0446(13) 0.119(6) Uani 0.5 1 d . U P D .
H21A H 0.5158 0.6455 1.1077 0.178 Uiso 0.5 1 d R U P . .
H21B H 0.4669 0.6432 1.0385 0.178 Uiso 0.5 1 d R U P . .
C1 C 0.3810(3) 0.2994(2) 0.9887(6) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1918(3) 0.3085(2) 0.8394(6) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.2965(3) 0.4072(2) 0.7326(6) 0.0368(19) Uani 1 1 d . . . . .
C4 C 0.3331(3) 0.3195(2) 0.9181(6) 0.0354(19) Uani 1 1 d . . . . .
C5 C 0.2846(3) 0.3054(2) 0.9111(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.2820 0.2833 0.9504 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2409(3) 0.3241(2) 0.8464(6) 0.0370(19) Uani 1 1 d . . . . .
C7 C 0.2444(3) 0.3583(2) 0.7907(7) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.2150 0.3718 0.7508 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2923(3) 0.3726(2) 0.7946(7) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.3367(3) 0.3525(2) 0.8589(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.3684 0.3615 0.8616 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0842(3) 0.3040(2) 0.0366(6) 0.039(2) Uani 1 1 d . . . . .
C11 C -0.0004(5) 0.3491(3) 0.2810(9) 0.080(3) Uani 1 1 d . U . . .
C12 C 0.1625(3) 0.4078(3) 0.3074(7) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.0831(3) 0.3294(2) 0.1262(6) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.0431(3) 0.3281(3) 0.1599(6) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.0162 0.3110 0.1275 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0419(4) 0.3519(3) 0.2412(7) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.0823(3) 0.3778(3) 0.2900(7) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.0818 0.3935 0.3460 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1226(3) 0.3800(3) 0.2558(7) 0.050(2) Uani 1 1 d . . . . .
C18 C 0.1210(3) 0.3557(2) 0.1717(6) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.1472 0.3577 0.1452 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4839(4) 0.7243(3) 0.7554(7) 0.055(3) Uani 1 1 d D . . . .
C20 C 0.4173(4) 0.7380(3) 0.3639(7) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.4114(5) 0.6083(3) 0.5209(8) 0.102(4) Uani 1 1 d D U . . .
C22 C 0.4616(3) 0.7068(2) 0.6493(6) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.4524(3) 0.7309(3) 0.5603(6) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.4607 0.7579 0.5672 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4307(3) 0.7136(3) 0.4606(6) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.4209(4) 0.6737(3) 0.4499(8) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.4077 0.6626 0.3830 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4304(5) 0.6485(3) 0.5393(7) 0.084(4) Uani 1 1 d . . . . .
C27 C 0.4498(4) 0.6653(3) 0.6381(7) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.4552 0.6495 0.6974 0.076 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 O9 2.266(9) 2_657 ?
Gd1 O9 2.266(9) . ?
Gd1 O1 2.353(6) 6_565 ?
Gd1 O1 2.353(6) 5_667 ?
Gd1 O6 2.369(6) 3_556 ?
Gd1 O6 2.369(6) 4_556 ?
Gd1 O21 2.480(14) 2_657 ?
Gd1 O21 2.480(14) . ?
Gd1 O9' 2.54(2) 2_657 ?
Gd1 O9' 2.54(2) . ?
Gd1 O10' 2.86(3) 2_657 ?
Gd1 O10' 2.86(3) . ?
Gd2 O10 2.271(11) 2_656 ?
Gd2 O7 2.320(5) 3 ?
Gd2 O2 2.335(5) 6_564 ?
Gd2 O5 2.386(5) 4 ?
Gd2 O12 2.431(6) . ?
Gd2 O10' 2.49(3) 2_656 ?
Gd2 O3 2.501(6) 4_556 ?
Gd2 O4 2.505(5) 4_556 ?
Gd2 O11 2.529(6) . ?
Gd2 C2 2.884(9) 4_556 ?
Co1 N10' 2.010(14) . ?
Co1 N10' 2.010(14) 6_565 ?
Co1 O13 2.065(10) . ?
Co1 O14 2.073(9) . ?
Co1 N2 2.143(6) 6_565 ?
Co1 N2 2.143(7) . ?
Co1 N10 2.164(13) . ?
Co1 N10 2.164(13) 6_565 ?
Co2 O15 2.061(9) . ?
Co2 N6 2.120(7) 6_565 ?
Co2 N6 2.120(7) . ?
Co2 N3 2.137(6) 6_565 ?
Co2 N3 2.137(6) . ?
Co2 O13 2.148(10) . ?
Co3 Co3 2.005(5) 6_565 ?
Co3 N11 2.032(13) 6_565 ?
Co3 O13 2.039(8) . ?
Co3 O17 2.055(8) . ?
Co3 O18 2.082(8) . ?
Co3 O16 2.112(9) . ?
Co3 N7 2.151(12) . ?
Co3' N11' 2.014(16) 6_565 ?
Co3' N11' 2.014(17) . ?
Co3' O20 2.099(10) . ?
Co3' O19 2.101(10) 6_565 ?
Co3' O19 2.101(10) . ?
N1 C3 1.332(9) . ?
N1 N2 1.340(8) . ?
N2 N3 1.347(8) . ?
N3 N4 1.358(8) . ?
N4 C3 1.365(9) . ?
N5 C12 1.294(10) . ?
N5 N6 1.332(9) . ?
N6 N7 1.309(13) . ?
N7 N8 1.342(11) . ?
N8 C12 1.356(12) . ?
N9 C21 1.368(8) . ?
N9 N10' 1.372(9) . ?
N9 N10 1.380(9) . ?
N10 N11 1.388(9) . ?
N11 N12 1.376(9) . ?
N11 Co3 2.032(13) 6_565 ?
N12 C21 1.434(9) . ?
N10' N11' 1.389(10) . ?
N11' N12' 1.385(9) . ?
N12' C21 1.423(9) . ?
O1 C1 1.219(10) . ?
O1 Gd1 2.353(6) 5_667 ?
O2 C1 1.255(9) . ?
O2 Gd2 2.335(5) 6_566 ?
O3 C2 1.277(9) . ?
O3 Gd2 2.501(6) 4_546 ?
O4 C2 1.253(9) . ?
O4 Gd2 2.505(5) 4_546 ?
O5 C10 1.232(10) . ?
O5 Gd2 2.386(5) 4_545 ?
O6 C10 1.260(9) . ?
O6 Gd1 2.369(6) 3_444 ?
O7 C11 1.274(11) . ?
O7 Gd2 2.320(5) 3_445 ?
O8 C11 1.46(3) . ?
O9 C19 1.206(12) . ?
O10 C19 1.255(9) . ?
O10 Gd2 2.271(11) 2_656 ?
O8' C11 1.293(15) . ?
O9' C19 1.65(3) . ?
O10' C19 1.07(3) . ?
O10' Gd2 2.49(3) 2_656 ?
O11 C20 1.265(10) . ?
O12 C20 1.284(10) . ?
O13 Co3 2.039(8) 6_565 ?
O13 H13 0.8514 . ?
O14 H14A 0.8502 . ?
O15 H15 0.8504 . ?
O16 H16A 0.8461 . ?
O16 H16B 0.8397 . ?
O17 Co3 2.055(8) 6_565 ?
O17 H17A 0.8419 . ?
O17 H17B 0.8473 . ?
O18 Co3 2.082(8) 6_565 ?
O18 H18B 0.8470 . ?
O18 H18C 0.8450 . ?
O19 H19B 0.8427 . ?
O19 H19C 0.8495 . ?
O20 H20A 0.8447 . ?
O20 H20B 0.8504 . ?
O21 O21 1.28(3) 2_657 ?
O21 H21A 0.8424 . ?
O21 H21B 0.8420 . ?
C1 C4 1.512(10) . ?
C2 C6 1.449(11) . ?
C2 Gd2 2.884(9) 4_546 ?
C3 C8 1.462(10) . ?
C4 C9 1.390(10) . ?
C4 C5 1.416(11) . ?
C5 C6 1.384(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(10) . ?
C7 C8 1.414(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(10) . ?
C9 H9 0.9300 . ?
C10 C13 1.492(11) . ?
C11 C15 1.473(15) . ?
C12 C17 1.434(11) . ?
C13 C18 1.355(10) . ?
C13 C14 1.356(12) . ?
C14 C15 1.371(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(11) . ?
C16 C17 1.370(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(11) . ?
C18 H18 0.9300 . ?
C19 C22 1.477(11) . ?
C20 C24 1.478(12) . ?
C21 C26 1.435(13) . ?
C22 C23 1.398(11) . ?
C22 C27 1.424(11) . ?
C23 C24 1.400(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(13) . ?
C25 C26 1.424(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(11) . ?
C27 H27 0.9300 . ?

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
O9 Gd1 O9 156.8(6) 2_657 . ?
O9 Gd1 O1 88.8(4) 2_657 6_565 ?
O9 Gd1 O1 81.7(3) . 6_565 ?
O9 Gd1 O1 81.8(3) 2_657 5_667 ?
O9 Gd1 O1 88.8(4) . 5_667 ?
O1 Gd1 O1 131.7(3) 6_565 5_667 ?
O9 Gd1 O6 100.4(4) 2_657 3_556 ?
O9 Gd1 O6 97.8(3) . 3_556 ?
O1 Gd1 O6 151.9(2) 6_565 3_556 ?
O1 Gd1 O6 76.2(2) 5_667 3_556 ?
O9 Gd1 O6 97.8(3) 2_657 4_556 ?
O9 Gd1 O6 100.4(4) . 4_556 ?
O1 Gd1 O6 76.2(2) 6_565 4_556 ?
O1 Gd1 O6 151.9(2) 5_667 4_556 ?
O6 Gd1 O6 76.2(3) 3_556 4_556 ?
O9 Gd1 O21 92.1(5) 2_657 2_657 ?
O9 Gd1 O21 64.7(5) . 2_657 ?
O1 Gd1 O21 71.5(5) 6_565 2_657 ?
O1 Gd1 O21 61.7(5) 5_667 2_657 ?
O6 Gd1 O21 133.8(5) 3_556 2_657 ?
O6 Gd1 O21 146.0(5) 4_556 2_657 ?
O9 Gd1 O21 64.8(5) 2_657 . ?
O9 Gd1 O21 92.1(5) . . ?
O1 Gd1 O21 61.7(5) 6_565 . ?
O1 Gd1 O21 71.6(5) 5_667 . ?
O6 Gd1 O21 146.0(5) 3_556 . ?
O6 Gd1 O21 133.8(5) 4_556 . ?
O21 Gd1 O21 29.9(8) 2_657 . ?
O1 Gd1 O9' 115.3(7) 6_565 2_657 ?
O1 Gd1 O9' 68.1(6) 5_667 2_657 ?
O6 Gd1 O9' 74.7(7) 3_556 2_657 ?
O6 Gd1 O9' 99.1(6) 4_556 2_657 ?
O21 Gd1 O9' 104.2(7) 2_657 2_657 ?
O21 Gd1 O9' 83.3(7) . 2_657 ?
O1 Gd1 O9' 68.1(6) 6_565 . ?
O1 Gd1 O9' 115.3(7) 5_667 . ?
O6 Gd1 O9' 99.1(6) 3_556 . ?
O6 Gd1 O9' 74.7(7) 4_556 . ?
O21 Gd1 O9' 83.3(7) 2_657 . ?
O21 Gd1 O9' 104.2(7) . . ?
O9' Gd1 O9' 172.4(12) 2_657 . ?
O1 Gd1 O10' 78.7(7) 6_565 2_657 ?
O1 Gd1 O10' 113.9(6) 5_667 2_657 ?
O6 Gd1 O10' 93.5(8) 3_556 2_657 ?
O6 Gd1 O10' 62.5(6) 4_556 2_657 ?
O21 Gd1 O10' 119.7(8) 2_657 2_657 ?
O21 Gd1 O10' 89.8(8) . 2_657 ?
O9' Gd1 O10' 46.6(8) 2_657 2_657 ?
O9' Gd1 O10' 130.8(9) . 2_657 ?
O1 Gd1 O10' 113.9(6) 6_565 . ?
O1 Gd1 O10' 78.7(7) 5_667 . ?
O6 Gd1 O10' 62.5(6) 3_556 . ?
O6 Gd1 O10' 93.5(8) 4_556 . ?
O21 Gd1 O10' 89.8(8) 2_657 . ?
O21 Gd1 O10' 119.7(8) . . ?
O9' Gd1 O10' 130.8(9) 2_657 . ?
O9' Gd1 O10' 46.6(8) . . ?
O10' Gd1 O10' 150.5(13) 2_657 . ?
O10 Gd2 O7 74.1(3) 2_656 3 ?
O10 Gd2 O2 93.0(3) 2_656 6_564 ?
O7 Gd2 O2 149.5(2) 3 6_564 ?
O10 Gd2 O5 113.1(4) 2_656 4 ?
O7 Gd2 O5 79.2(2) 3 4 ?
O2 Gd2 O5 80.9(2) 6_564 4 ?
O10 Gd2 O12 78.4(4) 2_656 . ?
O7 Gd2 O12 129.0(2) 3 . ?
O2 Gd2 O12 72.6(2) 6_564 . ?
O5 Gd2 O12 151.8(2) 4 . ?
O7 Gd2 O10' 83.4(8) 3 2_656 ?
O2 Gd2 O10' 79.2(7) 6_564 2_656 ?
O5 Gd2 O10' 103.6(7) 4 2_656 ?
O12 Gd2 O10' 80.9(8) . 2_656 ?
O10 Gd2 O3 155.3(4) 2_656 4_556 ?
O7 Gd2 O3 128.4(2) 3 4_556 ?
O2 Gd2 O3 71.7(2) 6_564 4_556 ?
O5 Gd2 O3 84.3(2) 4 4_556 ?
O12 Gd2 O3 78.5(2) . 4_556 ?
O10' Gd2 O3 148.2(8) 2_656 4_556 ?
O10 Gd2 O4 143.3(3) 2_656 4_556 ?
O7 Gd2 O4 77.8(2) 3 4_556 ?
O2 Gd2 O4 122.59(19) 6_564 4_556 ?
O5 Gd2 O4 83.8(2) 4 4_556 ?
O12 Gd2 O4 102.3(2) . 4_556 ?
O10' Gd2 O4 158.1(7) 2_656 4_556 ?
O3 Gd2 O4 51.88(17) 4_556 4_556 ?
O10 Gd2 O11 76.6(3) 2_656 . ?
O7 Gd2 O11 78.9(2) 3 . ?
O2 Gd2 O11 125.7(2) 6_564 . ?
O5 Gd2 O11 152.4(2) 4 . ?
O12 Gd2 O11 53.1(2) . . ?
O10' Gd2 O11 90.4(6) 2_656 . ?
O3 Gd2 O11 96.3(2) 4_556 . ?
O4 Gd2 O11 75.2(2) 4_556 . ?
O10 Gd2 C2 162.6(3) 2_656 4_556 ?
O7 Gd2 C2 102.7(2) 3 4_556 ?
O2 Gd2 C2 97.3(2) 6_564 4_556 ?
O5 Gd2 C2 82.6(2) 4 4_556 ?
O12 Gd2 C2 91.3(3) . 4_556 ?
O10' Gd2 C2 172.1(8) 2_656 4_556 ?
O3 Gd2 C2 26.23(19) 4_556 4_556 ?
O4 Gd2 C2 25.67(18) 4_556 4_556 ?
O11 Gd2 C2 85.9(2) . 4_556 ?
N10' Co1 N10' 89.5(8) . 6_565 ?
N10' Co1 O13 94.7(4) . . ?
N10' Co1 O13 94.7(4) 6_565 . ?
N10' Co1 O14 84.7(4) . . ?
N10' Co1 O14 84.7(4) 6_565 . ?
O13 Co1 O14 179.1(4) . . ?
N10' Co1 N2 90.7(4) . 6_565 ?
N10' Co1 N2 176.2(4) 6_565 6_565 ?
O13 Co1 N2 89.1(2) . 6_565 ?
O14 Co1 N2 91.5(3) . 6_565 ?
N10' Co1 N2 176.2(4) . . ?
N10' Co1 N2 90.7(4) 6_565 . ?
O13 Co1 N2 89.1(2) . . ?
O14 Co1 N2 91.5(3) . . ?
N2 Co1 N2 88.8(4) 6_565 . ?
O13 Co1 N10 81.0(3) . . ?
O14 Co1 N10 98.5(3) . . ?
N2 Co1 N10 83.3(4) 6_565 . ?
N2 Co1 N10 167.4(4) . . ?
O13 Co1 N10 81.0(3) . 6_565 ?
O14 Co1 N10 98.5(3) . 6_565 ?
N2 Co1 N10 167.4(4) 6_565 6_565 ?
N2 Co1 N10 83.3(4) . 6_565 ?
N10 Co1 N10 102.7(7) . 6_565 ?
O15 Co2 N6 90.9(3) . 6_565 ?
O15 Co2 N6 90.9(3) . . ?
N6 Co2 N6 94.0(4) 6_565 . ?
O15 Co2 N3 92.9(3) . 6_565 ?
N6 Co2 N3 89.2(3) 6_565 6_565 ?
N6 Co2 N3 174.9(3) . 6_565 ?
O15 Co2 N3 92.9(3) . . ?
N6 Co2 N3 174.9(3) 6_565 . ?
N6 Co2 N3 89.2(3) . . ?
N3 Co2 N3 87.3(3) 6_565 . ?
O15 Co2 O13 179.4(4) . . ?
N6 Co2 O13 89.5(3) 6_565 . ?
N6 Co2 O13 89.5(3) . . ?
N3 Co2 O13 86.6(3) 6_565 . ?
N3 Co2 O13 86.6(3) . . ?
Co3 Co3 N11 122.7(4) 6_565 6_565 ?
Co3 Co3 O13 60.54(15) 6_565 . ?
N11 Co3 O13 78.9(4) 6_565 . ?
Co3 Co3 O17 60.80(14) 6_565 . ?
N11 Co3 O17 172.4(6) 6_565 . ?
O13 Co3 O17 108.2(4) . . ?
Co3 Co3 O18 61.21(14) 6_565 . ?
N11 Co3 O18 88.5(6) 6_565 . ?
O13 Co3 O18 97.3(4) . . ?
O17 Co3 O18 87.9(5) . . ?
Co3 Co3 O16 125.5(5) 6_565 . ?
N11 Co3 O16 96.0(6) 6_565 . ?
O13 Co3 O16 173.9(5) . . ?
O17 Co3 O16 77.1(5) . . ?
O18 Co3 O16 85.9(6) . . ?
Co3 Co3 N7 119.5(3) 6_565 . ?
N11 Co3 N7 97.1(6) 6_565 . ?
O13 Co3 N7 89.6(4) . . ?
O17 Co3 N7 85.9(5) . . ?
O18 Co3 N7 171.9(5) . . ?
O16 Co3 N7 87.7(6) . . ?
N11' Co3' N11' 93.8(11) 6_565 . ?
N11' Co3' O20 93.6(15) 6_565 . ?
N11' Co3' O20 93.6(15) . . ?
N11' Co3' O19 170.2(16) 6_565 6_565 ?
N11' Co3' O19 95.9(16) . 6_565 ?
O20 Co3' O19 84(2) . 6_565 ?
N11' Co3' O19 95.9(16) 6_565 . ?
N11' Co3' O19 170.2(16) . . ?
O20 Co3' O19 84(2) . . ?
O19 Co3' O19 74(3) 6_565 . ?
C3 N1 N2 106.1(6) . . ?
N1 N2 N3 107.8(6) . . ?
N1 N2 Co1 136.4(5) . . ?
N3 N2 Co1 115.9(4) . . ?
N2 N3 N4 111.1(6) . . ?
N2 N3 Co2 119.8(5) . . ?
N4 N3 Co2 129.1(5) . . ?
N3 N4 C3 102.3(6) . . ?
C12 N5 N6 106.6(7) . . ?
N7 N6 N5 109.7(7) . . ?
N7 N6 Co2 120.8(6) . . ?
N5 N6 Co2 129.5(6) . . ?
N6 N7 N8 107.9(10) . . ?
N6 N7 Co3 120.2(7) . . ?
N8 N7 Co3 130.3(10) . . ?
N7 N8 C12 105.2(9) . . ?
C21 N9 N10' 116.3(9) . . ?
C21 N9 N10 99.0(8) . . ?
N9 N10 N11 113.8(10) . . ?
N9 N10 Co1 120.1(9) . . ?
N11 N10 Co1 116.3(9) . . ?
N12 N11 N10 104.0(11) . . ?
N12 N11 Co3 127.7(9) . 6_565 ?
N10 N11 Co3 128.3(8) . 6_565 ?
N11 N12 C21 104.9(11) . . ?
N9 N10' N11' 100.3(11) . . ?
N9 N10' Co1 131.6(11) . . ?
N11' N10' Co1 122.6(9) . . ?
N12' N11' N10' 110.1(13) . . ?
N12' N11' Co3' 134.9(12) . . ?
N10' N11' Co3' 110.1(10) . . ?
N11' N12' C21 107.0(12) . . ?
C1 O1 Gd1 138.4(5) . 5_667 ?
C1 O2 Gd2 149.1(6) . 6_566 ?
C2 O3 Gd2 93.8(5) . 4_546 ?
C2 O4 Gd2 94.3(5) . 4_546 ?
C10 O5 Gd2 112.6(5) . 4_545 ?
C10 O6 Gd1 162.2(6) . 3_444 ?
C11 O7 Gd2 151.9(7) . 3_445 ?
C19 O9 Gd1 131.4(8) . . ?
C19 O10 Gd2 149.8(10) . 2_656 ?
C19 O9' Gd1 97.1(12) . . ?
C19 O10' Gd2 144(2) . 2_656 ?
C19 O10' Gd1 98.2(19) . . ?
Gd2 O10' Gd1 115.6(9) 2_656 . ?
C20 O11 Gd2 90.4(5) . . ?
C20 O12 Gd2 94.4(5) . . ?
Co3 O13 Co3 58.9(3) 6_565 . ?
Co3 O13 Co1 129.1(4) 6_565 . ?
Co3 O13 Co1 129.1(4) . . ?
Co3 O13 Co2 114.6(4) 6_565 . ?
Co3 O13 Co2 114.6(4) . . ?
Co1 O13 Co2 105.1(4) . . ?
Co3 O13 H13 41.4 6_565 . ?
Co3 O13 H13 100.2 . . ?
Co1 O13 H13 101.8 . . ?
Co2 O13 H13 101.6 . . ?
Co1 O14 H14A 109.1 . . ?
Co2 O15 H15 113.7 . . ?
Co3 O16 H16A 108.6 . . ?
Co3 O16 H16B 106.6 . . ?
H16A O16 H16B 109.1 . . ?
Co3 O17 Co3 58.4(3) 6_565 . ?
Co3 O17 H17A 117.7 6_565 . ?
Co3 O17 H17A 117.7 . . ?
Co3 O17 H17B 118.1 6_565 . ?
Co3 O17 H17B 118.1 . . ?
H17A O17 H17B 115.2 . . ?
Co3 O18 Co3 57.6(3) . 6_565 ?
Co3 O18 H18B 106.2 . . ?
Co3 O18 H18B 68.9 6_565 . ?
Co3 O18 H18C 103.0 . . ?
Co3 O18 H18C 72.6 6_565 . ?
H18B O18 H18C 105.4 . . ?
Co3' O19 H19B 109.0 . . ?
Co3' O19 H19C 100.5 . . ?
H19B O19 H19C 106.3 . . ?
Co3' O20 H20A 106.5 . . ?
Co3' O20 H20B 108.4 . . ?
H20A O20 H20B 110.2 . . ?
O21 O21 Gd1 75.0(4) 2_657 . ?
O21 O21 H21A 135.9 2_657 . ?
Gd1 O21 H21A 107.9 . . ?
O21 O21 H21B 111.8 2_657 . ?
Gd1 O21 H21B 107.7 . . ?
H21A O21 H21B 108.9 . . ?
O1 C1 O2 127.7(8) . . ?
O1 C1 C4 117.0(7) . . ?
O2 C1 C4 115.3(8) . . ?
O4 C2 O3 119.9(8) . . ?
O4 C2 C6 120.4(7) . . ?
O3 C2 C6 119.7(7) . . ?
O4 C2 Gd2 60.0(4) . 4_546 ?
O3 C2 Gd2 59.9(4) . 4_546 ?
C6 C2 Gd2 179.3(6) . 4_546 ?
N1 C3 N4 112.7(6) . . ?
N1 C3 C8 125.8(7) . . ?
N4 C3 C8 121.5(7) . . ?
C9 C4 C5 119.3(7) . . ?
C9 C4 C1 119.4(7) . . ?
C5 C4 C1 121.3(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 C2 119.6(7) . . ?
C7 C6 C2 120.4(7) . . ?
C6 C7 C8 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 C3 119.8(7) . . ?
C7 C8 C3 121.0(7) . . ?
C4 C9 C8 120.3(8) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O5 C10 O6 120.5(8) . . ?
O5 C10 C13 119.8(8) . . ?
O6 C10 C13 119.6(8) . . ?
O7 C11 O8' 122.2(12) . . ?
O7 C11 O8 101.8(13) . . ?
O7 C11 C15 119.9(9) . . ?
O8' C11 C15 117.1(11) . . ?
O8 C11 C15 116.5(12) . . ?
N5 C12 N8 110.3(7) . . ?
N5 C12 C17 127.9(9) . . ?
N8 C12 C17 121.8(8) . . ?
C18 C13 C14 118.6(8) . . ?
C18 C13 C10 120.3(8) . . ?
C14 C13 C10 121.0(7) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.7(9) . . ?
C14 C15 C11 120.6(8) . . ?
C16 C15 C11 119.7(8) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 116.9(7) . . ?
C16 C17 C12 118.0(8) . . ?
C18 C17 C12 125.1(9) . . ?
C13 C18 C17 123.4(8) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
O9 C19 O10 125.4(10) . . ?
O10' C19 C22 147(2) . . ?
O9 C19 C22 116.7(8) . . ?
O10 C19 C22 117.2(10) . . ?
O10' C19 O9' 103(2) . . ?
C22 C19 O9' 108.6(10) . . ?
O11 C20 O12 120.9(8) . . ?
O11 C20 C24 120.8(8) . . ?
O12 C20 C24 118.3(8) . . ?
N9 C21 N12' 98.4(10) . . ?
N9 C21 N12 109.6(10) . . ?
N9 C21 C26 124.1(8) . . ?
N12' C21 C26 123.2(11) . . ?
N12 C21 C26 117.0(10) . . ?
C23 C22 C27 120.2(8) . . ?
C23 C22 C19 120.2(8) . . ?
C27 C22 C19 119.6(7) . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 120.7(8) . . ?
C25 C24 C20 117.8(8) . . ?
C23 C24 C20 121.5(8) . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.7(9) . . ?
C27 C26 C21 123.2(9) . . ?
C25 C26 C21 117.3(8) . . ?
C26 C27 C22 120.0(8) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2025400'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2020-09-25 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            'C66 H113 Co3 Ho3 N30 O49'
_chemical_formula_weight         2782.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.330(12)
_cell_length_b                   33.266(15)
_cell_length_c                   13.650(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.329(6)
_cell_angle_gamma                90
_cell_volume                     11983(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8346
_cell_measurement_theta_min      2.421
_cell_measurement_theta_max      22.526

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             5572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.455
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31249
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10760
_reflns_number_gt                7169
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10760
_refine_ls_number_parameters     582
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.062
_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
Ho1 Ho 0.5000 0.71498(2) 1.0000 0.02633(13) Uani 1 2 d S T P . .
Ho2 Ho 0.40355(2) 0.77798(2) 0.17225(2) 0.02652(11) Uani 1 1 d . U . . .
Co1 Co 0.36159(5) 0.5000 0.60843(11) 0.0314(3) Uani 1 2 d S T P . .
Co2 Co 0.23554(5) 0.5000 0.50804(11) 0.0308(3) Uani 1 2 d S T P . .
Co3 Co 0.29354(9) 0.46901(7) 0.33089(18) 0.0363(6) Uani 0.4328(14) 1 d D . P A
1
Co3' Co 0.3572(4) 0.5000 0.3702(9) 0.0363(6) Uani 0.134(3) 2 d DS T P A 2
N1 N 0.3373(2) 0.42504(19) 0.7375(5) 0.0403(16) Uani 1 1 d . . . . .
N2 N 0.3215(2) 0.45545(18) 0.6663(5) 0.0351(15) Uani 1 1 d . . . . .
N3 N 0.2727(2) 0.45549(17) 0.6239(5) 0.0335(15) Uani 1 1 d . . . . .
N4 N 0.2537(2) 0.42569(18) 0.6649(5) 0.0412(17) Uani 1 1 d . . . . .
N5 N 0.1608(3) 0.43534(19) 0.3716(5) 0.0418(17) Uani 1 1 d . . . . .
N6 N 0.2051(3) 0.45327(19) 0.3989(5) 0.0439(17) Uani 1 1 d . . . . .
N7 N 0.2305(3) 0.4368(3) 0.3490(8) 0.094(3) Uani 1 1 d . U . . .
N8 N 0.2039(3) 0.4060(3) 0.2901(8) 0.091(3) Uani 1 1 d . U . . .
N9 N 0.4124(3) 0.58196(18) 0.5945(5) 0.0520(19) Uani 1 1 d D . . . .
N10 N 0.3820(5) 0.5520(4) 0.5335(10) 0.040(3) Uani 0.482(6) 1 d D U P B 1
N11 N 0.3496(6) 0.5652(4) 0.4360(10) 0.055(3) Uani 0.482(6) 1 d D . P B 1
N12 N 0.3628(5) 0.6046(4) 0.4328(10) 0.076(4) Uani 0.482(6) 1 d D . P B 1
N10' N 0.4007(6) 0.5426(3) 0.5620(9) 0.040(3) Uani 0.518(6) 1 d D . P A 2
N11' N 0.4023(6) 0.5434(3) 0.4622(9) 0.055(3) Uani 0.518(6) 1 d D . P A 2
N12' N 0.4126(7) 0.5825(3) 0.4407(10) 0.076(4) Uani 0.518(6) 1 d D . P A 2
O1 O 0.42217(19) 0.31063(16) 0.9809(4) 0.0452(15) Uani 1 1 d . . . . .
O2 O 0.3779(2) 0.27567(15) 1.0592(4) 0.0399(13) Uani 1 1 d . . . . .
O3 O 0.1891(2) 0.27569(17) 0.8877(5) 0.0533(16) Uani 1 1 d . . . . .
O4 O 0.1525(2) 0.32887(16) 0.8004(5) 0.0508(16) Uani 1 1 d . . . . .
O5 O 0.1075(2) 0.30949(15) -0.0121(4) 0.0446(14) Uani 1 1 d . . . . .
O6 O 0.0514(2) 0.27028(18) 0.0181(5) 0.0464(15) Uani 1 1 d . . . . .
O7 O -0.0447(2) 0.33262(17) 0.2257(4) 0.0499(15) Uani 1 1 d . . . . .
O8 O -0.0143(9) 0.3839(9) 0.319(2) 0.095(5) Uani 0.362(13) 1 d . U P C 1
O9 O 0.4762(2) 0.70702(18) 0.8261(4) 0.053(2) Uani 0.962(10) 1 d . . P D 1
O10 O 0.5171(2) 0.75157(19) 0.7701(5) 0.0399(17) Uani 0.962(10) 1 d D . P D 1
O8' O 0.0090(5) 0.3565(5) 0.3854(11) 0.095(5) Uani 0.638(13) 1 d . . P C 2
O9' O 0.442(6) 0.744(5) 0.944(11) 0.053(2) Uani 0.038(10) 1 d . . P D 2
O10' O 0.540(7) 0.751(6) 0.779(16) 0.0399(17) Uani 0.038(10) 1 d . . P D 2
O11 O 0.4241(2) 0.77711(16) 0.3665(4) 0.0426(12) Uani 1 1 d . U . . .
O12 O 0.3930(3) 0.72220(19) 0.2724(4) 0.072(2) Uani 1 1 d . . . . .
O13 O 0.2995(3) 0.5000 0.4669(6) 0.070(2) Uani 1 2 d S TU P A .
H13 H 0.3000 0.5240 0.4464 0.085 Uiso 0.5 1 d R U P . .
O14 O 0.4242(3) 0.5000 0.7493(7) 0.077(3) Uani 1 2 d S T P B .
H14A H 0.4210 0.4806 0.7868 0.115 Uiso 1 1 d R U . . .
O15 O 0.1725(3) 0.5000 0.5490(7) 0.061(2) Uani 1 2 d S T P B .
H15 H 0.1693 0.5210 0.5815 0.073 Uiso 1 1 d R U . . .
O16 O 0.2866(7) 0.4341(4) 0.1977(9) 0.086(3) Uani 0.4328(14) 1 d D U P A 1
H16A H 0.3090 0.4413 0.1730 0.130 Uiso 0.4328(14) 1 d R U P A 1
H16B H 0.2578 0.4383 0.1526 0.130 Uiso 0.4328(14) 1 d R U P A 1
O17 O 0.2402(4) 0.5000 0.2094(7) 0.097(2) Uani 0.866(3) 2 d DS TU P A 1
H17A H 0.2098 0.5000 0.2058 0.116 Uiso 0.866(3) 2 d R U P A 1
H17B H 0.2446 0.5000 0.1508 0.116 Uiso 0.866(3) 2 d R U P A 1
O18 O 0.3500(4) 0.5000 0.2945(9) 0.086(2) Uani 0.866(3) 2 d DS TU P A 1
H18B H 0.3624 0.5168 0.3435 0.104 Uiso 0.4328(14) 1 d R U P A 1
H18C H 0.3337 0.5137 0.2411 0.104 Uiso 0.4328(14) 1 d R U P A 1
O19 O 0.3072(17) 0.4593(13) 0.265(3) 0.084(4) Uani 0.134(3) 1 d D U P A 2
H19B H 0.2783 0.4608 0.2707 0.101 Uiso 0.134(3) 1 d R U P A 2
H19C H 0.3191 0.4366 0.2897 0.101 Uiso 0.134(3) 1 d R U P A 2
O20 O 0.409(2) 0.5000 0.292(5) 0.088(6) Uani 0.134(3) 2 d DS TU P A 2
H20A H 0.4328 0.5166 0.3167 0.132 Uiso 0.0672(14) 1 d R U P A 2
H20B H 0.4209 0.4767 0.2919 0.132 Uiso 0.0672(14) 1 d R U P A 2
O21 O 0.4974(10) 0.6428(3) 1.0178(16) 0.055(5) Uani 0.5 1 d . U P D .
H21A H 0.5162 0.6396 1.0810 0.083 Uiso 0.5 1 d R U P . .
H21B H 0.4673 0.6374 1.0118 0.083 Uiso 0.5 1 d R U P . .
C1 C 0.3811(3) 0.3006(2) 0.9912(6) 0.0334(18) Uani 1 1 d . . . . .
C2 C 0.1916(3) 0.3089(2) 0.8469(6) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.2946(3) 0.4076(2) 0.7338(6) 0.0346(18) Uani 1 1 d . . . . .
C4 C 0.3336(3) 0.3202(2) 0.9215(6) 0.0325(18) Uani 1 1 d . . . . .
C5 C 0.2863(3) 0.3058(2) 0.9177(6) 0.0340(18) Uani 1 1 d . . . . .
H5 H 0.2845 0.2837 0.9580 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2422(3) 0.3248(2) 0.8531(6) 0.0322(18) Uani 1 1 d . . . . .
C7 C 0.2453(3) 0.3579(2) 0.7954(6) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.2157 0.3710 0.7546 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2919(3) 0.3725(2) 0.7963(6) 0.0356(19) Uani 1 1 d . . . . .
C9 C 0.3362(3) 0.3532(2) 0.8624(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.3676 0.3628 0.8664 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0801(3) 0.3002(2) 0.0395(5) 0.0284(17) Uani 1 1 d . . . . .
C11 C -0.0043(4) 0.3482(3) 0.2825(8) 0.077(3) Uani 1 1 d . U . . .
C12 C 0.1606(3) 0.4061(3) 0.3047(7) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.0803(3) 0.3273(2) 0.1255(5) 0.0312(17) Uani 1 1 d . . . . .
C14 C 0.0402(3) 0.3249(2) 0.1630(6) 0.0373(19) Uani 1 1 d . . . . .
H14 H 0.0143 0.3063 0.1341 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0394(3) 0.3502(3) 0.2433(7) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.0783(3) 0.3768(3) 0.2857(7) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.0771 0.3944 0.3377 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1191(3) 0.3783(2) 0.2539(6) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.1188(3) 0.3539(2) 0.1703(6) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.1450 0.3558 0.1449 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4874(3) 0.7229(2) 0.7542(5) 0.0288(17) Uani 1 1 d D . . . .
C20 C 0.4147(3) 0.7401(3) 0.3605(6) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.4104(4) 0.6090(3) 0.5194(7) 0.086(3) Uani 1 1 d D U . . .
C22 C 0.4631(3) 0.7065(2) 0.6467(5) 0.0324(18) Uani 1 1 d . . . . .
C23 C 0.4534(3) 0.7305(2) 0.5587(5) 0.0359(19) Uani 1 1 d . . . . .
H23 H 0.4628 0.7575 0.5657 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4290(3) 0.7134(3) 0.4581(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.4170(4) 0.6743(3) 0.4469(6) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.4020 0.6635 0.3799 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4266(4) 0.6498(3) 0.5350(6) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.4493(3) 0.6664(2) 0.6338(6) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.4555 0.6503 0.6929 0.063 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
Ho1 O9' 1.82(18) . ?
Ho1 O9' 1.82(18) 2_657 ?
Ho1 O9 2.235(5) 2_657 ?
Ho1 O9 2.235(5) . ?
Ho1 O1 2.288(5) 6_565 ?
Ho1 O1 2.288(5) 5_667 ?
Ho1 O6 2.303(6) 3_556 ?
Ho1 O6 2.303(6) 4_556 ?
Ho1 O21 2.416(9) . ?
Ho1 O21 2.416(9) 2_657 ?
Ho2 O10' 1.76(19) 2_656 ?
Ho2 O10 2.271(6) 2_656 ?
Ho2 O7 2.282(5) 3 ?
Ho2 O2 2.298(5) 6_564 ?
Ho2 O5 2.341(5) 4 ?
Ho2 O12 2.386(5) . ?
Ho2 O4 2.440(5) 4_556 ?
Ho2 O3 2.450(5) 4_556 ?
Ho2 O11 2.500(5) . ?
Ho2 C2 2.807(8) 4_556 ?
Co1 N10' 2.038(13) 6_565 ?
Co1 N10' 2.038(13) . ?
Co1 O13 2.086(9) . ?
Co1 O14 2.089(8) . ?
Co1 N2 2.183(6) . ?
Co1 N2 2.183(6) 6_565 ?
Co1 N10 2.191(14) 6_565 ?
Co1 N10 2.191(14) . ?
Co2 O15 2.057(8) . ?
Co2 O13 2.083(9) . ?
Co2 N6 2.108(6) 6_565 ?
Co2 N6 2.108(6) . ?
Co2 N3 2.142(6) . ?
Co2 N3 2.142(6) 6_565 ?
Co3 N11 2.054(13) 6_565 ?
Co3 Co3 2.062(5) 6_565 ?
Co3 O17 2.066(7) . ?
Co3 O13 2.076(7) . ?
Co3 O16 2.106(8) . ?
Co3 O18 2.109(7) . ?
Co3 N7 2.173(9) . ?
Co3' N11' 2.030(14) . ?
Co3' N11' 2.030(14) 6_565 ?
Co3' O20 2.100(10) . ?
Co3' O19 2.101(10) . ?
Co3' O19 2.102(10) 6_565 ?
N1 C3 1.328(9) . ?
N1 N2 1.361(8) . ?
N2 N3 1.291(8) . ?
N3 N4 1.343(7) . ?
N4 C3 1.340(9) . ?
N5 N6 1.316(8) . ?
N5 C12 1.332(9) . ?
N6 N7 1.280(9) . ?
N7 N8 1.351(10) . ?
N8 C12 1.311(10) . ?
N9 C21 1.350(8) . ?
N9 N10 1.381(9) . ?
N9 N10' 1.382(9) . ?
N10 N11 1.385(9) . ?
N11 N12 1.369(9) . ?
N11 Co3 2.054(13) 6_565 ?
N12 C21 1.441(9) . ?
N10' N11' 1.380(9) . ?
N11' N12' 1.388(9) . ?
N12' C21 1.410(9) . ?
O1 C1 1.268(8) . ?
O1 Ho1 2.288(5) 5_667 ?
O2 C1 1.271(8) . ?
O2 Ho2 2.298(5) 6_566 ?
O3 C2 1.250(8) . ?
O3 Ho2 2.450(5) 4_546 ?
O4 C2 1.250(8) . ?
O4 Ho2 2.440(5) 4_546 ?
O5 C10 1.260(8) . ?
O5 Ho2 2.341(5) 4_545 ?
O6 O9' 1.00(17) 4_546 ?
O6 C10 1.251(8) . ?
O6 Ho1 2.303(6) 3_444 ?
O7 C11 1.239(11) . ?
O7 Ho2 2.282(5) 3_445 ?
O8 C11 1.36(3) . ?
O9 C19 1.252(8) . ?
O10 C19 1.239(7) . ?
O10 Ho2 2.271(6) 2_656 ?
O8' C11 1.343(15) . ?
O9' O6 1.00(17) 4_556 ?
O10' C19 1.67(19) . ?
O10' Ho2 1.76(19) 2_656 ?
O11 C20 1.256(9) . ?
O12 C20 1.281(9) . ?
O13 Co3 2.076(7) 6_565 ?
O13 H13 0.8478 . ?
O14 H14A 0.8501 . ?
O15 H15 0.8493 . ?
O16 H16A 0.8540 . ?
O16 H16B 0.8363 . ?
O17 Co3 2.066(7) 6_565 ?
O17 H17A 0.8467 . ?
O17 H17B 0.8533 . ?
O18 Co3 2.109(7) 6_565 ?
O18 H18B 0.8436 . ?
O18 H18C 0.8413 . ?
O19 H19B 0.8492 . ?
O19 H19C 0.8449 . ?
O20 H20A 0.8422 . ?
O20 H20B 0.8475 . ?
O21 O21 0.56(4) 2_657 ?
O21 H21A 0.8393 . ?
O21 H21B 0.8460 . ?
C1 C4 1.487(10) . ?
C2 C6 1.502(10) . ?
C2 Ho2 2.807(8) 4_546 ?
C3 C8 1.462(9) . ?
C4 C9 1.379(9) . ?
C4 C5 1.405(10) . ?
C5 C6 1.392(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(9) . ?
C7 C8 1.403(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(10) . ?
C9 H9 0.9300 . ?
C10 C13 1.479(9) . ?
C11 C15 1.519(12) . ?
C12 C17 1.459(11) . ?
C13 C18 1.365(10) . ?
C13 C14 1.407(10) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(11) . ?
C16 C17 1.378(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(10) . ?
C18 H18 0.9300 . ?
C19 C22 1.479(9) . ?
C20 C24 1.527(11) . ?
C21 C26 1.422(12) . ?
C22 C27 1.382(10) . ?
C22 C23 1.385(9) . ?
C23 C24 1.413(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(11) . ?
C25 C26 1.396(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(10) . ?
C27 H27 0.9300 . ?

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
O9' Ho1 O9' 116(10) . 2_657 ?
O9 Ho1 O9 166.4(3) 2_657 . ?
O9' Ho1 O1 57(5) . 6_565 ?
O9' Ho1 O1 159(5) 2_657 6_565 ?
O9 Ho1 O1 89.0(2) 2_657 6_565 ?
O9 Ho1 O1 85.9(2) . 6_565 ?
O9' Ho1 O1 159(5) . 5_667 ?
O9' Ho1 O1 57(5) 2_657 5_667 ?
O9 Ho1 O1 85.9(2) 2_657 5_667 ?
O9 Ho1 O1 89.0(2) . 5_667 ?
O1 Ho1 O1 136.3(3) 6_565 5_667 ?
O9' Ho1 O6 94(5) . 3_556 ?
O9' Ho1 O6 25(5) 2_657 3_556 ?
O9 Ho1 O6 92.6(2) 2_657 3_556 ?
O9 Ho1 O6 98.2(2) . 3_556 ?
O1 Ho1 O6 148.8(2) 6_565 3_556 ?
O1 Ho1 O6 74.91(19) 5_667 3_556 ?
O9' Ho1 O6 25(5) . 4_556 ?
O9' Ho1 O6 94(5) 2_657 4_556 ?
O9 Ho1 O6 98.2(2) 2_657 4_556 ?
O9 Ho1 O6 92.6(2) . 4_556 ?
O1 Ho1 O6 74.91(19) 6_565 4_556 ?
O1 Ho1 O6 148.8(2) 5_667 4_556 ?
O6 Ho1 O6 74.0(3) 3_556 4_556 ?
O9' Ho1 O21 121(5) . . ?
O9' Ho1 O21 123(5) 2_657 . ?
O9 Ho1 O21 77.5(5) 2_657 . ?
O9 Ho1 O21 88.9(5) . . ?
O1 Ho1 O21 65.1(6) 6_565 . ?
O1 Ho1 O21 71.4(6) 5_667 . ?
O6 Ho1 O21 145.4(7) 3_556 . ?
O6 Ho1 O21 139.7(6) 4_556 . ?
O9' Ho1 O21 123(5) . 2_657 ?
O9' Ho1 O21 121(5) 2_657 2_657 ?
O9 Ho1 O21 88.9(5) 2_657 2_657 ?
O9 Ho1 O21 77.5(5) . 2_657 ?
O1 Ho1 O21 71.4(6) 6_565 2_657 ?
O1 Ho1 O21 65.1(6) 5_667 2_657 ?
O6 Ho1 O21 139.7(6) 3_556 2_657 ?
O6 Ho1 O21 145.4(7) 4_556 2_657 ?
O21 Ho1 O21 13.2(8) . 2_657 ?
O10' Ho2 O7 84(6) 2_656 3 ?
O10 Ho2 O7 76.0(2) 2_656 3 ?
O10' Ho2 O2 83(7) 2_656 6_564 ?
O10 Ho2 O2 87.9(2) 2_656 6_564 ?
O7 Ho2 O2 147.42(18) 3 6_564 ?
O10' Ho2 O5 112(7) 2_656 4 ?
O10 Ho2 O5 106.1(2) 2_656 4 ?
O7 Ho2 O5 78.1(2) 3 4 ?
O2 Ho2 O5 79.52(18) 6_564 4 ?
O10' Ho2 O12 71(6) 2_656 . ?
O10 Ho2 O12 79.3(2) 2_656 . ?
O7 Ho2 O12 129.5(2) 3 . ?
O2 Ho2 O12 72.91(19) 6_564 . ?
O5 Ho2 O12 151.76(19) 4 . ?
O10' Ho2 O4 149(7) 2_656 4_556 ?
O10 Ho2 O4 146.3(2) 2_656 4_556 ?
O7 Ho2 O4 77.09(19) 3 4_556 ?
O2 Ho2 O4 125.26(19) 6_564 4_556 ?
O5 Ho2 O4 87.62(19) 4 4_556 ?
O12 Ho2 O4 103.2(2) . 4_556 ?
O10' Ho2 O3 147(6) 2_656 4_556 ?
O10 Ho2 O3 155.4(2) 2_656 4_556 ?
O7 Ho2 O3 128.12(19) 3 4_556 ?
O2 Ho2 O3 73.33(18) 6_564 4_556 ?
O5 Ho2 O3 86.5(2) 4 4_556 ?
O12 Ho2 O3 79.9(2) . 4_556 ?
O4 Ho2 O3 52.78(17) 4_556 4_556 ?
O10' Ho2 O11 76(7) 2_656 . ?
O10 Ho2 O11 78.9(2) 2_656 . ?
O7 Ho2 O11 78.19(19) 3 . ?
O2 Ho2 O11 126.76(18) 6_564 . ?
O5 Ho2 O11 153.69(18) 4 . ?
O12 Ho2 O11 54.05(18) . . ?
O4 Ho2 O11 76.09(19) 4_556 . ?
O3 Ho2 O11 99.32(19) 4_556 . ?
O10' Ho2 C2 160(6) 2_656 4_556 ?
O10 Ho2 C2 165.9(2) 2_656 4_556 ?
O7 Ho2 C2 102.8(2) 3 4_556 ?
O2 Ho2 C2 99.4(2) 6_564 4_556 ?
O5 Ho2 C2 87.2(2) 4 4_556 ?
O12 Ho2 C2 91.3(2) . 4_556 ?
O4 Ho2 C2 26.39(18) 4_556 4_556 ?
O3 Ho2 C2 26.40(18) 4_556 4_556 ?
O11 Ho2 C2 87.0(2) . 4_556 ?
N10' Co1 N10' 88.2(7) 6_565 . ?
N10' Co1 O13 94.7(4) 6_565 . ?
N10' Co1 O13 94.7(4) . . ?
N10' Co1 O14 84.9(4) 6_565 . ?
N10' Co1 O14 84.9(4) . . ?
O13 Co1 O14 179.5(3) . . ?
N10' Co1 N2 93.1(4) 6_565 . ?
N10' Co1 N2 177.1(4) . . ?
O13 Co1 N2 87.8(2) . . ?
O14 Co1 N2 92.6(2) . . ?
N10' Co1 N2 177.1(4) 6_565 6_565 ?
N10' Co1 N2 93.1(4) . 6_565 ?
O13 Co1 N2 87.8(2) . 6_565 ?
O14 Co1 N2 92.6(2) . 6_565 ?
N2 Co1 N2 85.5(3) . 6_565 ?
O13 Co1 N10 81.0(3) . 6_565 ?
O14 Co1 N10 98.6(3) . 6_565 ?
N2 Co1 N10 83.9(5) . 6_565 ?
N2 Co1 N10 164.9(4) 6_565 6_565 ?
O13 Co1 N10 81.0(3) . . ?
O14 Co1 N10 98.6(3) . . ?
N2 Co1 N10 164.9(4) . . ?
N2 Co1 N10 83.9(5) 6_565 . ?
N10 Co1 N10 104.2(8) 6_565 . ?
O15 Co2 O13 179.9(3) . . ?
O15 Co2 N6 91.1(3) . 6_565 ?
O13 Co2 N6 89.0(2) . 6_565 ?
O15 Co2 N6 91.1(3) . . ?
O13 Co2 N6 89.0(2) . . ?
N6 Co2 N6 95.0(4) 6_565 . ?
O15 Co2 N3 92.4(2) . . ?
O13 Co2 N3 87.5(2) . . ?
N6 Co2 N3 174.9(3) 6_565 . ?
N6 Co2 N3 88.7(2) . . ?
O15 Co2 N3 92.4(2) . 6_565 ?
O13 Co2 N3 87.5(2) . 6_565 ?
N6 Co2 N3 88.7(3) 6_565 6_565 ?
N6 Co2 N3 174.9(3) . 6_565 ?
N3 Co2 N3 87.4(3) . 6_565 ?
N11 Co3 Co3 123.6(4) 6_565 6_565 ?
N11 Co3 O17 172.1(5) 6_565 . ?
Co3 Co3 O17 60.07(13) 6_565 . ?
N11 Co3 O13 81.9(4) 6_565 . ?
Co3 Co3 O13 60.23(13) 6_565 . ?
O17 Co3 O13 105.5(3) . . ?
N11 Co3 O16 95.9(6) 6_565 . ?
Co3 Co3 O16 123.5(4) 6_565 . ?
O17 Co3 O16 76.8(5) . . ?
O13 Co3 O16 176.2(5) . . ?
N11 Co3 O18 88.5(5) 6_565 . ?
Co3 Co3 O18 60.74(13) 6_565 . ?
O17 Co3 O18 87.9(4) . . ?
O13 Co3 O18 98.4(3) . . ?
O16 Co3 O18 84.6(5) . . ?
N11 Co3 N7 96.1(5) 6_565 . ?
Co3 Co3 N7 119.6(3) 6_565 . ?
O17 Co3 N7 86.9(4) . . ?
O13 Co3 N7 86.9(3) . . ?
O16 Co3 N7 90.2(5) . . ?
O18 Co3 N7 173.4(4) . . ?
N11' Co3' N11' 90.6(9) . 6_565 ?
N11' Co3' O20 85.1(14) . . ?
N11' Co3' O20 85.1(14) 6_565 . ?
N11' Co3' O19 174.7(16) . . ?
N11' Co3' O19 94.6(15) 6_565 . ?
O20 Co3' O19 94(2) . . ?
N11' Co3' O19 94.6(15) . 6_565 ?
N11' Co3' O19 174.7(16) 6_565 6_565 ?
O20 Co3' O19 94(2) . 6_565 ?
O19 Co3' O19 80(3) . 6_565 ?
C3 N1 N2 103.9(6) . . ?
N3 N2 N1 110.0(6) . . ?
N3 N2 Co1 116.8(4) . . ?
N1 N2 Co1 133.1(5) . . ?
N2 N3 N4 109.7(5) . . ?
N2 N3 Co2 119.4(4) . . ?
N4 N3 Co2 130.9(5) . . ?
C3 N4 N3 104.5(6) . . ?
N6 N5 C12 106.9(6) . . ?
N7 N6 N5 108.6(6) . . ?
N7 N6 Co2 121.8(6) . . ?
N5 N6 Co2 129.6(5) . . ?
N6 N7 N8 109.9(8) . . ?
N6 N7 Co3 119.6(6) . . ?
N8 N7 Co3 127.7(7) . . ?
C12 N8 N7 105.0(8) . . ?
C21 N9 N10 100.3(8) . . ?
C21 N9 N10' 116.6(8) . . ?
N9 N10 N11 113.6(11) . . ?
N9 N10 Co1 120.0(9) . . ?
N11 N10 Co1 120.3(9) . . ?
N12 N11 N10 104.0(12) . . ?
N12 N11 Co3 131.3(10) . 6_565 ?
N10 N11 Co3 124.7(8) . 6_565 ?
N11 N12 C21 104.9(11) . . ?
N11' N10' N9 102.2(10) . . ?
N11' N10' Co1 122.4(8) . . ?
N9 N10' Co1 130.7(9) . . ?
N10' N11' N12' 108.0(11) . . ?
N10' N11' Co3' 111.1(8) . . ?
N12' N11' Co3' 132.0(10) . . ?
N11' N12' C21 110.8(10) . . ?
C1 O1 Ho1 140.8(5) . 5_667 ?
C1 O2 Ho2 155.2(5) . 6_566 ?
C2 O3 Ho2 92.9(5) . 4_546 ?
C2 O4 Ho2 93.4(4) . 4_546 ?
C10 O5 Ho2 120.7(4) . 4_545 ?
O9' O6 C10 126(10) 4_546 . ?
O9' O6 Ho1 50(10) 4_546 3_444 ?
C10 O6 Ho1 173.1(5) . 3_444 ?
C11 O7 Ho2 150.8(7) . 3_445 ?
C19 O9 Ho1 135.9(5) . . ?
C19 O10 Ho2 152.0(6) . 2_656 ?
O6 O9' Ho1 106(10) 4_556 . ?
C19 O10' Ho2 170(10) . 2_656 ?
C20 O11 Ho2 88.9(5) . . ?
C20 O12 Ho2 93.4(5) . . ?
Co3 O13 Co3 59.5(3) . 6_565 ?
Co3 O13 Co2 116.4(4) . . ?
Co3 O13 Co2 116.4(4) 6_565 . ?
Co3 O13 Co1 126.5(4) . . ?
Co3 O13 Co1 126.5(4) 6_565 . ?
Co2 O13 Co1 105.9(4) . . ?
Co3 O13 H13 100.2 . . ?
Co3 O13 H13 40.8 6_565 . ?
Co2 O13 H13 102.1 . . ?
Co1 O13 H13 101.3 . . ?
Co1 O14 H14A 108.3 . . ?
Co2 O15 H15 114.2 . . ?
Co3 O16 H16A 109.7 . . ?
Co3 O16 H16B 107.7 . . ?
H16A O16 H16B 109.2 . . ?
Co3 O17 Co3 59.9(3) 6_565 . ?
Co3 O17 H17A 118.6 6_565 . ?
Co3 O17 H17A 118.6 . . ?
Co3 O17 H17B 116.1 6_565 . ?
Co3 O17 H17B 116.1 . . ?
H17A O17 H17B 116.0 . . ?
Co3 O18 Co3 58.5(3) 6_565 . ?
Co3 O18 H18B 67.8 6_565 . ?
Co3 O18 H18B 105.6 . . ?
Co3 O18 H18C 73.3 6_565 . ?
Co3 O18 H18C 104.1 . . ?
H18B O18 H18C 105.5 . . ?
Co3' O19 H19B 109.5 . . ?
Co3' O19 H19C 103.4 . . ?
H19B O19 H19C 106.2 . . ?
Co3' O20 H20A 114.1 . . ?
Co3' O20 H20B 111.0 . . ?
H20A O20 H20B 109.8 . . ?
O21 O21 Ho1 83.4(4) 2_657 . ?
O21 O21 H21A 128.9 2_657 . ?
Ho1 O21 H21A 101.4 . . ?
O21 O21 H21B 119.3 2_657 . ?
Ho1 O21 H21B 105.6 . . ?
H21A O21 H21B 108.3 . . ?
O1 C1 O2 124.3(7) . . ?
O1 C1 C4 117.9(6) . . ?
O2 C1 C4 117.8(7) . . ?
O4 C2 O3 120.8(7) . . ?
O4 C2 C6 119.6(6) . . ?
O3 C2 C6 119.6(7) . . ?
O4 C2 Ho2 60.2(4) . 4_546 ?
O3 C2 Ho2 60.7(4) . 4_546 ?
C6 C2 Ho2 177.8(6) . 4_546 ?
N1 C3 N4 111.9(6) . . ?
N1 C3 C8 124.5(7) . . ?
N4 C3 C8 123.6(7) . . ?
C9 C4 C5 120.2(7) . . ?
C9 C4 C1 119.7(7) . . ?
C5 C4 C1 120.1(6) . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 119.9(7) . . ?
C7 C6 C2 120.5(7) . . ?
C5 C6 C2 119.6(6) . . ?
C6 C7 C8 121.8(7) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 117.6(7) . . ?
C7 C8 C3 121.2(7) . . ?
C9 C8 C3 121.1(7) . . ?
C4 C9 C8 121.0(7) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O6 C10 O5 123.1(7) . . ?
O6 C10 C13 118.9(7) . . ?
O5 C10 C13 118.0(6) . . ?
O7 C11 O8' 125.8(10) . . ?
O7 C11 O8 109.1(13) . . ?
O7 C11 C15 118.9(8) . . ?
O8' C11 C15 113.9(10) . . ?
O8 C11 C15 113.3(12) . . ?
N8 C12 N5 109.6(7) . . ?
N8 C12 C17 124.2(8) . . ?
N5 C12 C17 126.2(7) . . ?
C18 C13 C14 119.5(7) . . ?
C18 C13 C10 121.5(7) . . ?
C14 C13 C10 119.0(6) . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 C11 120.8(8) . . ?
C14 C15 C11 120.1(7) . . ?
C15 C16 C17 121.9(7) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 118.7(7) . . ?
C16 C17 C12 119.8(7) . . ?
C18 C17 C12 121.5(7) . . ?
C13 C18 C17 120.7(7) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O10 C19 O9 122.4(7) . . ?
O10 C19 C22 120.0(7) . . ?
O9 C19 C22 117.6(6) . . ?
C22 C19 O10' 117(7) . . ?
O11 C20 O12 122.3(8) . . ?
O11 C20 C24 122.0(8) . . ?
O12 C20 C24 115.7(8) . . ?
N9 C21 N12' 99.2(9) . . ?
N9 C21 C26 126.9(8) . . ?
N12' C21 C26 127.6(9) . . ?
N9 C21 N12 108.8(9) . . ?
C26 C21 N12 112.0(10) . . ?
C27 C22 C23 119.3(7) . . ?
C27 C22 C19 119.3(6) . . ?
C23 C22 C19 121.4(7) . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 C20 119.3(7) . . ?
C23 C24 C20 119.6(8) . . ?
C24 C25 C26 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 C21 122.5(8) . . ?
C25 C26 C21 118.5(7) . . ?
C26 C27 C22 121.3(7) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2025401'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-25 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            'C66 H113 Co3 N30 O49 Tb3'
_chemical_formula_weight         2764.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   27.9621(19)
_cell_length_b                   32.846(3)
_cell_length_c                   13.4780(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.883(2)
_cell_angle_gamma                90
_cell_volume                     11565.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5842
_cell_measurement_theta_min      2.392
_cell_measurement_theta_max      26.332

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             5548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.326
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4841
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29364
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10350
_reflns_number_gt                6254
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10350
_refine_ls_number_parameters     569
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.09454(2) 0.22108(2) 0.32671(3) 0.02943(12) Uani 1 1 d . . . . .
Tb2 Tb 0.0000 0.28041(2) 0.5000 0.03135(15) Uani 1 2 d S TU P . .
Co1 Co 0.24374(6) 0.0000 0.00799(13) 0.0422(4) Uani 1 2 d S TU P . .
Co2 Co 0.37077(6) 0.0000 0.11531(13) 0.0368(4) Uani 1 2 d S TU P . .
Co3 Co 0.29817(14) 0.03132(11) -0.1665(3) 0.0514(8) Uani 0.3333 1 d D U P A 1
Co4 Co 0.36909(15) 0.0000 -0.1245(3) 0.0221(8) Uani 0.3333 2 d DS TU P B 2
N1 N 0.1666(3) 0.0647(2) -0.1281(6) 0.0477(19) Uani 1 1 d . . . . .
N2 N 0.2124(3) 0.0469(2) -0.1032(7) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.2369(3) 0.0636(2) -0.1603(7) 0.0713(17) Uani 1 1 d . U . . .
N4 N 0.2083(3) 0.0919(3) -0.2172(7) 0.082(2) Uani 1 1 d . U . . .
N5 N 0.2590(2) 0.07445(18) 0.1633(6) 0.0431(18) Uani 1 1 d . . . . .
N6 N 0.2794(2) 0.04484(17) 0.1233(5) 0.0307(15) Uani 1 1 d . . . . .
N7 N 0.3292(2) 0.04498(17) 0.1673(5) 0.0291(14) Uani 1 1 d . . . . .
N8 N 0.3435(2) 0.07445(18) 0.2390(5) 0.0369(16) Uani 1 1 d . . . . .
N9 N 0.4207(3) 0.08217(19) 0.1027(6) 0.0554(17) Uani 1 1 d D U . . .
N10 N 0.3934(5) 0.0508(3) 0.0397(10) 0.0439(17) Uani 0.5 1 d D U P A 1
N11 N 0.3573(5) 0.0642(3) -0.0559(10) 0.0471(17) Uani 0.5 1 d D U P A 1
N12 N 0.3660(5) 0.1047(3) -0.0737(10) 0.0542(19) Uani 0.5 1 d D U P A 1
N10' N 0.4131(6) 0.0422(3) 0.0729(9) 0.0439(17) Uani 0.5 1 d D . P B 2
N11' N 0.4084(5) 0.0453(3) -0.0330(10) 0.0471(17) Uani 0.5 1 d D . P B 2
N12' N 0.4194(5) 0.0835(3) -0.0586(11) 0.0542(19) Uani 0.5 1 d D . P B 2
O1 O 0.1161(2) 0.18833(17) 0.4906(5) 0.0556(17) Uani 1 1 d . . . . .
O2 O 0.0517(2) 0.22474(16) 0.5067(5) 0.0501(15) Uani 1 1 d . . . . .
O3 O -0.0433(2) 0.16452(17) 0.7230(5) 0.0625(18) Uani 1 1 d . U . . .
O4 O -0.0162(8) 0.1116(6) 0.8113(16) 0.094(4) Uani 0.469(12) 1 d . U P C 1
O4' O 0.0091(7) 0.1369(5) 0.8748(14) 0.094(4) Uani 0.531(12) 1 d . . P C 2
O5 O 0.1873(2) 0.22481(17) 0.3754(5) 0.0587(17) Uani 1 1 d . . . . .
O6 O 0.1522(2) 0.17046(16) 0.2930(5) 0.0516(16) Uani 1 1 d . . . . .
O7 O 0.1240(2) 0.27590(15) 0.4385(4) 0.0416(13) Uani 1 1 d . . . . .
O8 O 0.0784(2) 0.30792(17) 0.5186(6) 0.070(2) Uani 1 1 d . . . . .
O9 O 0.1036(3) 0.2766(2) 0.2218(5) 0.077(2) Uani 1 1 d . . . . .
O10 O 0.0737(2) 0.22267(19) 0.1305(4) 0.0548(16) Uani 1 1 d . . . . .
O11 O -0.0145(2) 0.2467(2) -0.2745(5) 0.076(2) Uani 1 1 d . . . . .
O12 O 0.0269(3) 0.2913(2) -0.3256(5) 0.093(2) Uani 1 1 d . U . . .
O13 O 0.0000 0.3549(4) 0.5000 0.170(5) Uani 1 2 d S TU P . .
H13A H -0.0296 0.3635 0.4909 0.255 Uiso 0.5 1 d R U P . .
H13B H 0.0204 0.3635 0.5584 0.255 Uiso 0.5 1 d R U P . .
O14 O 0.3099(3) 0.0000 -0.0287(6) 0.0445(15) Uani 1 2 d S TU P A .
H14A H 0.3101 -0.0243 -0.0490 0.053 Uiso 0.5 1 d R U P . .
O15 O 0.1782(3) 0.0000 0.0508(9) 0.085(3) Uani 1 2 d S TU P . .
H15A H 0.1567 -0.0169 0.0133 0.128 Uiso 0.5 1 d R U P . .
H15B H 0.1868 -0.0067 0.1150 0.128 Uiso 0.5 1 d R U P . .
O16 O 0.4319(3) 0.0000 0.2586(8) 0.084(3) Uani 1 2 d S TU P A .
H16A H 0.4288 -0.0194 0.2970 0.126 Uiso 0.5 1 d R U P . .
H16B H 0.4591 0.0000 0.2462 0.126 Uiso 1 2 d R U P . .
O17 O 0.2904(7) 0.0646(5) -0.3019(11) 0.070(4) Uani 0.3333 1 d D U P A 1
H17A H 0.3123 0.0576 -0.3282 0.104 Uiso 0.3333 1 d R U P A 1
H17B H 0.2610 0.0612 -0.3469 0.104 Uiso 0.3333 1 d R U P A 1
O18 O 0.3543(7) 0.0000 -0.2010(16) 0.0221(8) Uani 0.3333 2 d S TU P A 1
H18A H 0.3674 -0.0194 -0.1591 0.033 Uiso 0.1667 1 d R U P A 1
H18B H 0.3395 -0.0094 -0.2624 0.033 Uiso 0.1667 1 d R U P A 1
O19 O 0.2406(9) 0.0000 -0.2892(19) 0.054(3) Uani 0.3333 2 d S TU P A 1
H19A H 0.2319 -0.0210 -0.2639 0.082 Uiso 0.1667 1 d R U P A 1
H19B H 0.2150 0.0150 -0.3173 0.082 Uiso 0.1667 1 d R U P A 1
O20 O 0.4144(7) 0.0000 -0.2185(14) 0.036(4) Uani 0.3333 2 d DS TU P B 2
H20A H 0.4042 -0.0175 -0.2671 0.054 Uiso 0.1667 1 d R U P B 2
H20B H 0.4141 0.0233 -0.2452 0.054 Uiso 0.1667 1 d R U P B 2
O21 O 0.3256(11) 0.0451(7) -0.223(2) 0.0514(8) Uani 0.1667 1 d D U P B 2
H21B H 0.3438 0.0661 -0.2204 0.077 Uiso 0.1667 1 d R U P B 2
H21C H 0.3140 0.0360 -0.2863 0.077 Uiso 0.1667 1 d R U P B 2
C1 C 0.0849(3) 0.1955(2) 0.5343(6) 0.043(2) Uani 1 1 d . . . . .
C2 C -0.0134(9) 0.1375(7) 0.7500(17) 0.037(4) Uani 0.469(12) 1 d . U P C 1
C2' C 0.0020(7) 0.1511(6) 0.7879(15) 0.037(4) Uani 0.531(12) 1 d . . P C 2
C3 C 0.1645(3) 0.0920(3) -0.1989(8) 0.057(2) Uani 1 1 d . U . . .
C4 C 0.0835(3) 0.1697(2) 0.6247(6) 0.0334(18) Uani 1 1 d . . . . .
C5 C 0.0423(3) 0.1703(2) 0.6567(6) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.0154 0.1881 0.6242 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0402(3) 0.1449(3) 0.7368(7) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.0812(4) 0.1189(3) 0.7819(7) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.0808 0.1014 0.8357 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1220(3) 0.1183(3) 0.7495(7) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.1227(3) 0.1432(2) 0.6713(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.1504 0.1424 0.6484 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1905(3) 0.1910(2) 0.3372(7) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.1195(3) 0.2998(2) 0.5041(6) 0.0362(19) Uani 1 1 d . . . . .
C12 C 0.2991(3) 0.0923(2) 0.2357(6) 0.0335(18) Uani 1 1 d . . . . .
C13 C 0.2425(3) 0.1754(2) 0.3478(7) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2862(3) 0.1940(2) 0.4127(6) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.2833 0.2167 0.4513 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3348(3) 0.1801(2) 0.4233(6) 0.0341(19) Uani 1 1 d . . . . .
C16 C 0.3393(3) 0.1464(2) 0.3624(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.3713 0.1370 0.3664 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2947(3) 0.1273(2) 0.2960(6) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.2466(3) 0.1426(2) 0.2886(6) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.2171 0.1303 0.2427 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0838(3) 0.2588(3) 0.1373(7) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.0166(4) 0.2754(3) -0.2558(7) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.4088(6) 0.1102(5) 0.0199(10) 0.046(2) Uani 0.5 1 d D U P A 1
C21' C 0.4347(7) 0.1054(5) 0.0346(10) 0.046(2) Uani 0.5 1 d D . P B 2
C22 C 0.0669(3) 0.2852(3) 0.0377(6) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.0462(3) 0.2678(3) -0.0627(6) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.0390 0.2401 -0.0700 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0361(3) 0.2924(2) -0.1532(6) 0.0364(19) Uani 1 1 d . . . . .
C25 C 0.0470(3) 0.3319(3) -0.1404(6) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.0406 0.3480 -0.2004 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0673(4) 0.3499(3) -0.0421(7) 0.070(3) Uani 1 1 d . . . . .
C27 C 0.0760(4) 0.3253(3) 0.0467(7) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.0885 0.3370 0.1140 0.074 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 O11 2.255(6) 2 ?
Tb1 O3 2.296(5) 2_556 ?
Tb1 O7 2.304(5) . ?
Tb1 O1 2.335(6) . ?
Tb1 O9 2.377(6) . ?
Tb1 O5 2.442(6) . ?
Tb1 O6 2.468(5) . ?
Tb1 O10 2.498(5) . ?
Tb1 C1 3.025(8) . ?
Tb2 O12 2.226(7) 1_556 ?
Tb2 O12 2.226(7) 2 ?
Tb2 O8 2.301(5) 2_556 ?
Tb2 O8 2.301(5) . ?
Tb2 O2 2.313(5) . ?
Tb2 O2 2.313(5) 2_556 ?
Tb2 O13 2.447(13) . ?
Co1 O14 2.078(7) . ?
Co1 O15 2.108(10) . ?
Co1 N2 2.109(7) 6 ?
Co1 N2 2.109(7) . ?
Co1 N6 2.115(6) . ?
Co1 N6 2.115(6) 6 ?
Co2 N10' 2.034(12) 6 ?
Co2 N10' 2.034(12) . ?
Co2 O16 2.073(9) . ?
Co2 O14 2.076(8) . ?
Co2 N7 2.146(5) 6 ?
Co2 N7 2.146(5) . ?
Co2 N10 2.162(13) . ?
Co2 N10 2.162(13) 6 ?
Co3 N3 2.041(9) . ?
Co3 O14 2.045(7) . ?
Co3 Co3 2.057(7) 6 ?
Co3 O18 2.064(15) . ?
Co3 O17 2.071(9) . ?
Co3 N11 2.090(12) . ?
Co3 O19 2.12(2) . ?
Co4 N11' 1.994(12) . ?
Co4 N11' 1.994(12) 6 ?
Co4 O21 2.071(10) 6 ?
Co4 O21 2.071(10) . ?
Co4 O20 2.087(9) . ?
N1 C3 1.295(10) . ?
N1 N2 1.338(9) . ?
N2 N3 1.318(10) . ?
N3 N4 1.289(10) . ?
N4 C3 1.333(11) . ?
N5 C12 1.332(9) . ?
N5 N6 1.335(7) . ?
N6 N7 1.305(7) . ?
N7 N8 1.325(7) . ?
N8 C12 1.360(9) . ?
N9 C21' 1.353(9) . ?
N9 N10' 1.366(8) . ?
N9 N10 1.381(9) . ?
N9 C21 1.393(9) . ?
N10 N11 1.395(9) . ?
N11 N12 1.387(9) . ?
N12 C21 1.407(9) . ?
N10' N11' 1.389(9) . ?
N11' N12' 1.365(9) . ?
N12' C21' 1.377(9) . ?
O1 C1 1.238(9) . ?
O2 C1 1.295(9) . ?
O3 C2 1.18(2) . ?
O3 C2' 1.333(19) . ?
O3 Tb1 2.296(5) 2_556 ?
O4 C2 1.21(2) . ?
O4' C2' 1.21(2) . ?
O5 C10 1.241(8) . ?
O6 C10 1.226(9) . ?
O7 C11 1.221(8) . ?
O8 C11 1.261(8) . ?
O9 C19 1.225(10) . ?
O10 C19 1.214(10) . ?
O11 C20 1.247(10) . ?
O11 Tb1 2.255(6) 2 ?
O12 C20 1.199(10) . ?
O12 Tb2 2.226(7) 1_554 ?
O13 H13A 0.8397 . ?
O13 H13B 0.8393 . ?
O14 Co3 2.045(7) 6 ?
O14 H14A 0.8456 . ?
O15 H15A 0.8413 . ?
O15 H15B 0.8405 . ?
O16 H16A 0.8440 . ?
O16 H16B 0.8345 . ?
O17 H17A 0.8414 . ?
O17 H17B 0.8380 . ?
O18 Co3 2.064(15) 6 ?
O18 H18A 0.8429 . ?
O18 H18B 0.8402 . ?
O19 Co3 2.12(2) 6 ?
O19 H19A 0.8445 . ?
O19 H19B 0.8408 . ?
O20 H20A 0.8425 . ?
O20 H20B 0.8453 . ?
O21 H21B 0.8501 . ?
O21 H21C 0.8500 . ?
C1 C4 1.494(10) . ?
C2 C6 1.59(2) . ?
C2' C6 1.48(2) . ?
C3 C8 1.433(11) 1_554 ?
C4 C9 1.365(10) . ?
C4 C5 1.368(10) . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(11) . ?
C7 C8 1.360(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.340(10) . ?
C8 C3 1.433(11) 1_556 ?
C9 H9 0.9300 . ?
C10 C13 1.498(10) . ?
C11 C15 1.462(10) 7_556 ?
C12 C17 1.437(9) . ?
C13 C14 1.367(10) . ?
C13 C18 1.370(10) . ?
C14 C15 1.393(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(9) . ?
C15 C11 1.462(10) 7_556 ?
C16 C17 1.398(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(10) . ?
C18 H18 0.9300 . ?
C19 C22 1.525(11) . ?
C20 C24 1.408(11) . ?
C21 C26 1.451(16) 7 ?
C21' C26 1.472(18) 7 ?
C22 C27 1.341(11) . ?
C22 C23 1.391(10) . ?
C23 C24 1.406(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.328(10) . ?
C25 C26 1.376(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(12) . ?
C26 C21 1.451(16) 7 ?
C26 C21' 1.472(18) 7 ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Tb1 O3 76.4(2) 2 2_556 ?
O11 Tb1 O7 89.8(2) 2 . ?
O3 Tb1 O7 149.76(19) 2_556 . ?
O11 Tb1 O1 111.1(2) 2 . ?
O3 Tb1 O1 80.0(2) 2_556 . ?
O7 Tb1 O1 80.2(2) . . ?
O11 Tb1 O9 80.4(2) 2 . ?
O3 Tb1 O9 129.5(2) 2_556 . ?
O7 Tb1 O9 72.5(2) . . ?
O1 Tb1 O9 150.5(2) . . ?
O11 Tb1 O5 155.0(2) 2 . ?
O3 Tb1 O5 127.7(2) 2_556 . ?
O7 Tb1 O5 71.76(19) . . ?
O1 Tb1 O5 82.9(2) . . ?
O9 Tb1 O5 78.0(2) . . ?
O11 Tb1 O6 146.5(2) 2 . ?
O3 Tb1 O6 77.39(19) 2_556 . ?
O7 Tb1 O6 122.85(18) . . ?
O1 Tb1 O6 84.1(2) . . ?
O9 Tb1 O6 101.1(2) . . ?
O5 Tb1 O6 51.86(17) . . ?
O11 Tb1 O10 80.3(2) 2 . ?
O3 Tb1 O10 79.8(2) 2_556 . ?
O7 Tb1 O10 124.8(2) . . ?
O1 Tb1 O10 153.6(2) . . ?
O9 Tb1 O10 52.3(2) . . ?
O5 Tb1 O10 96.2(2) . . ?
O6 Tb1 O10 74.9(2) . . ?
O11 Tb1 C1 89.2(2) 2 . ?
O3 Tb1 C1 78.0(2) 2_556 . ?
O7 Tb1 C1 75.0(2) . . ?
O1 Tb1 C1 22.30(19) . . ?
O9 Tb1 C1 145.8(2) . . ?
O5 Tb1 C1 101.6(2) . . ?
O6 Tb1 C1 105.2(2) . . ?
O10 Tb1 C1 157.1(2) . . ?
O12 Tb2 O12 161.5(4) 1_556 2 ?
O12 Tb2 O8 90.1(3) 1_556 2_556 ?
O12 Tb2 O8 82.6(2) 2 2_556 ?
O12 Tb2 O8 82.6(2) 1_556 . ?
O12 Tb2 O8 90.1(3) 2 . ?
O8 Tb2 O8 133.8(3) 2_556 . ?
O12 Tb2 O2 96.6(3) 1_556 . ?
O12 Tb2 O2 98.1(2) 2 . ?
O8 Tb2 O2 150.8(2) 2_556 . ?
O8 Tb2 O2 75.39(19) . . ?
O12 Tb2 O2 98.1(2) 1_556 2_556 ?
O12 Tb2 O2 96.6(3) 2 2_556 ?
O8 Tb2 O2 75.40(19) 2_556 2_556 ?
O8 Tb2 O2 150.8(2) . 2_556 ?
O2 Tb2 O2 75.5(3) . 2_556 ?
O12 Tb2 O13 80.7(2) 1_556 . ?
O12 Tb2 O13 80.7(2) 2 . ?
O8 Tb2 O13 66.88(15) 2_556 . ?
O8 Tb2 O13 66.88(15) . . ?
O2 Tb2 O13 142.23(13) . . ?
O2 Tb2 O13 142.23(13) 2_556 . ?
O14 Co1 O15 178.0(4) . . ?
O14 Co1 N2 90.6(3) . 6 ?
O15 Co1 N2 90.8(3) . 6 ?
O14 Co1 N2 90.6(3) . . ?
O15 Co1 N2 90.8(3) . . ?
N2 Co1 N2 93.7(4) 6 . ?
O14 Co1 N6 87.0(2) . . ?
O15 Co1 N6 91.5(3) . . ?
N2 Co1 N6 176.4(3) 6 . ?
N2 Co1 N6 88.9(3) . . ?
O14 Co1 N6 87.0(2) . 6 ?
O15 Co1 N6 91.5(3) . 6 ?
N2 Co1 N6 88.9(3) 6 6 ?
N2 Co1 N6 176.4(3) . 6 ?
N6 Co1 N6 88.3(3) . 6 ?
N10' Co2 N10' 86.0(7) 6 . ?
N10' Co2 O16 83.8(4) 6 . ?
N10' Co2 O16 83.8(4) . . ?
N10' Co2 O14 95.9(4) 6 . ?
N10' Co2 O14 95.9(4) . . ?
O16 Co2 O14 179.6(4) . . ?
N10' Co2 N7 93.4(4) 6 6 ?
N10' Co2 N7 177.2(4) . 6 ?
O16 Co2 N7 93.3(3) . 6 ?
O14 Co2 N7 86.9(2) . 6 ?
N10' Co2 N7 177.2(4) 6 . ?
N10' Co2 N7 93.4(4) . . ?
O16 Co2 N7 93.3(3) . . ?
O14 Co2 N7 86.9(2) . . ?
N7 Co2 N7 87.0(3) 6 . ?
O16 Co2 N10 99.0(3) . . ?
O14 Co2 N10 80.8(3) . . ?
N7 Co2 N10 165.4(4) 6 . ?
N7 Co2 N10 84.6(4) . . ?
O16 Co2 N10 99.0(3) . 6 ?
O14 Co2 N10 80.8(3) . 6 ?
N7 Co2 N10 84.6(4) 6 6 ?
N7 Co2 N10 165.4(4) . 6 ?
N10 Co2 N10 100.9(7) . 6 ?
N3 Co3 O14 95.1(3) . . ?
N3 Co3 Co3 121.2(3) . 6 ?
O14 Co3 Co3 59.81(15) . 6 ?
N3 Co3 O18 170.0(7) . . ?
O14 Co3 O18 93.8(5) . . ?
Co3 Co3 O18 60.1(3) 6 . ?
N3 Co3 O17 86.4(6) . . ?
O14 Co3 O17 176.7(6) . . ?
Co3 Co3 O17 121.9(5) 6 . ?
O18 Co3 O17 85.1(7) . . ?
N3 Co3 N11 99.5(5) . . ?
O14 Co3 N11 77.4(4) . . ?
Co3 Co3 N11 121.2(3) 6 . ?
O18 Co3 N11 87.0(6) . . ?
O17 Co3 N11 99.4(6) . . ?
N3 Co3 O19 82.5(6) . . ?
O14 Co3 O19 107.2(5) . . ?
Co3 Co3 O19 60.9(3) 6 . ?
O18 Co3 O19 90.5(8) . . ?
O17 Co3 O19 76.0(7) . . ?
N11 Co3 O19 174.9(7) . . ?
N11' Co4 N11' 96.5(7) . 6 ?
N11' Co4 O21 177.3(11) . 6 ?
N11' Co4 O21 86.1(10) 6 6 ?
N11' Co4 O21 86.1(10) . . ?
N11' Co4 O21 177.3(11) 6 . ?
O21 Co4 O21 91.3(19) 6 . ?
N11' Co4 O20 93.2(5) . . ?
N11' Co4 O20 93.2(5) 6 . ?
O21 Co4 O20 87.5(10) 6 . ?
O21 Co4 O20 87.5(10) . . ?
C3 N1 N2 106.0(7) . . ?
N3 N2 N1 108.8(7) . . ?
N3 N2 Co1 123.2(6) . . ?
N1 N2 Co1 128.0(6) . . ?
N4 N3 N2 107.8(8) . . ?
N4 N3 Co3 134.7(8) . . ?
N2 N3 Co3 115.3(6) . . ?
N3 N4 C3 107.9(8) . . ?
C12 N5 N6 104.3(6) . . ?
N7 N6 N5 110.8(6) . . ?
N7 N6 Co1 118.9(4) . . ?
N5 N6 Co1 130.3(5) . . ?
N6 N7 N8 109.3(5) . . ?
N6 N7 Co2 117.6(4) . . ?
N8 N7 Co2 133.1(5) . . ?
N7 N8 C12 104.9(6) . . ?
C21' N9 N10' 113.2(10) . . ?
N10 N9 C21 94.6(9) . . ?
N9 N10 N11 113.0(10) . . ?
N9 N10 Co2 118.5(8) . . ?
N11 N10 Co2 116.3(8) . . ?
N12 N11 N10 110.5(11) . . ?
N12 N11 Co3 121.0(9) . . ?
N10 N11 Co3 128.5(8) . . ?
N11 N12 C21 96.6(11) . . ?
N9 N10' N11' 100.4(9) . . ?
N9 N10' Co2 128.1(9) . . ?
N11' N10' Co2 119.1(8) . . ?
N12' N11' N10' 112.3(11) . . ?
N12' N11' Co4 130.8(10) . . ?
N10' N11' Co4 114.3(8) . . ?
N11' N12' C21' 105.9(12) . . ?
C1 O1 Tb1 112.0(5) . . ?
C1 O2 Tb2 166.4(5) . . ?
C2 O3 Tb1 174.4(12) . 2_556 ?
C2' O3 Tb1 143.9(10) . 2_556 ?
C10 O5 Tb1 94.0(5) . . ?
C10 O6 Tb1 93.2(5) . . ?
C11 O7 Tb1 150.5(5) . . ?
C11 O8 Tb2 141.7(5) . . ?
C19 O9 Tb1 94.3(5) . . ?
C19 O10 Tb1 88.9(5) . . ?
C20 O11 Tb1 152.7(7) . 2 ?
C20 O12 Tb2 132.3(7) . 1_554 ?
Tb2 O13 H13A 109.6 . . ?
Tb2 O13 H13B 109.6 . . ?
H13A O13 H13B 109.2 . . ?
Co3 O14 Co3 60.4(3) 6 . ?
Co3 O14 Co2 131.4(3) 6 . ?
Co3 O14 Co2 131.4(3) . . ?
Co3 O14 Co1 110.4(3) 6 . ?
Co3 O14 Co1 110.4(3) . . ?
Co2 O14 Co1 106.3(3) . . ?
Co3 O14 H14A 41.3 6 . ?
Co3 O14 H14A 101.5 . . ?
Co2 O14 H14A 101.7 . . ?
Co1 O14 H14A 100.8 . . ?
Co1 O15 H15A 109.8 . . ?
Co1 O15 H15B 109.0 . . ?
H15A O15 H15B 109.1 . . ?
Co2 O16 H16A 109.8 . . ?
Co2 O16 H16B 108.7 . . ?
H16A O16 H16B 115.1 . . ?
Co3 O17 H17A 111.3 . . ?
Co3 O17 H17B 109.6 . . ?
H17A O17 H17B 109.3 . . ?
Co3 O18 Co3 59.8(5) 6 . ?
Co3 O18 H18A 69.8 6 . ?
Co3 O18 H18A 114.0 . . ?
Co3 O18 H18B 83.8 6 . ?
Co3 O18 H18B 104.9 . . ?
H18A O18 H18B 109.1 . . ?
Co3 O19 Co3 58.1(7) 6 . ?
Co3 O19 H19A 62.4 6 . ?
Co3 O19 H19A 109.3 . . ?
Co3 O19 H19B 157.7 6 . ?
Co3 O19 H19B 110.8 . . ?
H19A O19 H19B 109.7 . . ?
Co4 O20 H20A 111.2 . . ?
Co4 O20 H20B 110.1 . . ?
H20A O20 H20B 109.8 . . ?
Co4 O21 H21B 110.2 . . ?
Co4 O21 H21C 108.6 . . ?
H21B O21 H21C 109.5 . . ?
O1 C1 O2 124.0(7) . . ?
O1 C1 C4 120.5(7) . . ?
O2 C1 C4 115.5(8) . . ?
O1 C1 Tb1 45.7(4) . . ?
O2 C1 Tb1 79.5(4) . . ?
C4 C1 Tb1 161.4(6) . . ?
O3 C2 O4 122(2) . . ?
O3 C2 C6 116.2(17) . . ?
O4 C2 C6 118.5(18) . . ?
O4' C2' O3 123.5(18) . . ?
O4' C2' C6 120.3(16) . . ?
O3 C2' C6 114.5(14) . . ?
N1 C3 N4 109.4(8) . . ?
N1 C3 C8 126.0(8) . 1_554 ?
N4 C3 C8 124.6(8) . 1_554 ?
C9 C4 C5 119.5(7) . . ?
C9 C4 C1 119.1(7) . . ?
C5 C4 C1 121.2(7) . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 117.1(8) . . ?
C5 C6 C2' 121.5(10) . . ?
C7 C6 C2' 120.2(10) . . ?
C5 C6 C2 119.0(10) . . ?
C7 C6 C2 121.5(10) . . ?
C8 C7 C6 121.8(8) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 C3 120.5(8) . 1_556 ?
C7 C8 C3 119.9(8) . 1_556 ?
C8 C9 C4 121.1(7) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
O6 C10 O5 120.9(8) . . ?
O6 C10 C13 120.6(7) . . ?
O5 C10 C13 118.5(8) . . ?
O7 C11 O8 125.7(7) . . ?
O7 C11 C15 119.0(7) . 7_556 ?
O8 C11 C15 115.3(7) . 7_556 ?
N5 C12 N8 110.7(6) . . ?
N5 C12 C17 123.1(7) . . ?
N8 C12 C17 126.0(7) . . ?
C14 C13 C18 118.8(7) . . ?
C14 C13 C10 121.6(7) . . ?
C18 C13 C10 119.6(7) . . ?
C13 C14 C15 122.5(7) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 118.9(7) . . ?
C14 C15 C11 120.6(7) . 7_556 ?
C16 C15 C11 120.5(7) . 7_556 ?
C17 C16 C15 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 C12 118.9(7) . . ?
C18 C17 C12 121.3(7) . . ?
C13 C18 C17 121.3(7) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O10 C19 O9 123.7(9) . . ?
O10 C19 C22 119.9(8) . . ?
O9 C19 C22 116.2(9) . . ?
O12 C20 O11 121.1(9) . . ?
O12 C20 C24 118.7(9) . . ?
O11 C20 C24 119.8(8) . . ?
N9 C21 N12 121.1(11) . . ?
N9 C21 C26 118.0(10) . 7 ?
N12 C21 C26 118.9(10) . 7 ?
N9 C21' N12' 104.7(11) . . ?
N9 C21' C26 119.3(11) . 7 ?
N12' C21' C26 125.2(11) . 7 ?
C27 C22 C23 119.5(8) . . ?
C27 C22 C19 119.4(8) . . ?
C23 C22 C19 120.9(8) . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.9(8) . . ?
C25 C24 C20 120.4(8) . . ?
C23 C24 C20 120.7(8) . . ?
C24 C25 C26 122.9(8) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 117.6(8) . . ?
C25 C26 C21 126.1(9) . 7 ?
C27 C26 C21 114.8(9) . 7 ?
C25 C26 C21' 118.8(10) . 7 ?
C27 C26 C21' 121.3(9) . 7 ?
C22 C27 C26 121.6(8) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 N3 -0.5(10) . . . . ?
C3 N1 N2 Co1 179.1(7) . . . . ?
N1 N2 N3 N4 1.9(11) . . . . ?
Co1 N2 N3 N4 -177.8(6) . . . . ?
N1 N2 N3 Co3 -163.8(6) . . . . ?
Co1 N2 N3 Co3 16.5(10) . . . . ?
N2 N3 N4 C3 -2.5(12) . . . . ?
Co3 N3 N4 C3 159.1(8) . . . . ?
C12 N5 N6 N7 -1.0(8) . . . . ?
C12 N5 N6 Co1 177.6(5) . . . . ?
N5 N6 N7 N8 0.7(8) . . . . ?
Co1 N6 N7 N8 -178.1(4) . . . . ?
N5 N6 N7 Co2 -179.8(5) . . . . ?
Co1 N6 N7 Co2 1.4(7) . . . . ?
N6 N7 N8 C12 -0.1(8) . . . . ?
Co2 N7 N8 C12 -179.5(5) . . . . ?
C21 N9 N10 N11 -18.8(15) . . . . ?
C21 N9 N10 Co2 -160.0(10) . . . . ?
N9 N10 N11 N12 13.5(18) . . . . ?
Co2 N10 N11 N12 155.5(10) . . . . ?
N9 N10 N11 Co3 -168.5(9) . . . . ?
Co2 N10 N11 Co3 -26.5(17) . . . . ?
N10 N11 N12 C21 -0.1(17) . . . . ?
Co3 N11 N12 C21 -178.3(11) . . . . ?
C21' N9 N10' N11' -17.2(16) . . . . ?
C21' N9 N10' Co2 -157.8(11) . . . . ?
N9 N10' N11' N12' 7.8(16) . . . . ?
Co2 N10' N11' N12' 153.0(10) . . . . ?
N9 N10' N11' Co4 -155.8(8) . . . . ?
Co2 N10' N11' Co4 -10.7(15) . . . . ?
N10' N11' N12' C21' 3.4(18) . . . . ?
Co4 N11' N12' C21' 163.6(12) . . . . ?
Tb1 O1 C1 O2 -15.6(10) . . . . ?
Tb1 O1 C1 C4 164.2(5) . . . . ?
Tb2 O2 C1 O1 -130(2) . . . . ?
Tb2 O2 C1 C4 50(3) . . . . ?
Tb2 O2 C1 Tb1 -141(2) . . . . ?
Tb1 O3 C2' O4' 92(2) 2_556 . . . ?
Tb1 O3 C2' C6 -102.8(17) 2_556 . . . ?
N2 N1 C3 N4 -1.0(11) . . . . ?
N2 N1 C3 C8 178.9(9) . . . 1_554 ?
N3 N4 C3 N1 2.3(12) . . . . ?
N3 N4 C3 C8 -177.6(10) . . . 1_554 ?
O1 C1 C4 C9 12.0(12) . . . . ?
O2 C1 C4 C9 -168.2(7) . . . . ?
Tb1 C1 C4 C9 50(2) . . . . ?
O1 C1 C4 C5 -163.7(8) . . . . ?
O2 C1 C4 C5 16.2(11) . . . . ?
Tb1 C1 C4 C5 -126.0(16) . . . . ?
C9 C4 C5 C6 1.1(13) . . . . ?
C1 C4 C5 C6 176.7(8) . . . . ?
C4 C5 C6 C7 -0.5(14) . . . . ?
C4 C5 C6 C2' 166.7(12) . . . . ?
C4 C5 C6 C2 -163.2(11) . . . . ?
O4' C2' C6 C5 -159.1(16) . . . . ?
O3 C2' C6 C5 35.3(19) . . . . ?
O4' C2' C6 C7 8(2) . . . . ?
O3 C2' C6 C7 -157.9(12) . . . . ?
O3 C2 C6 C5 -29(2) . . . . ?
O4 C2 C6 C5 171.1(17) . . . . ?
O3 C2 C6 C7 168.8(14) . . . . ?
O4 C2 C6 C7 9(2) . . . . ?
C5 C6 C7 C8 0.3(15) . . . . ?
C2' C6 C7 C8 -167.1(12) . . . . ?
C2 C6 C7 C8 162.5(12) . . . . ?
C6 C7 C8 C9 -0.6(15) . . . . ?
C6 C7 C8 C3 177.6(9) . . . 1_556 ?
C7 C8 C9 C4 1.1(14) . . . . ?
C3 C8 C9 C4 -177.1(9) 1_556 . . . ?
C5 C4 C9 C8 -1.4(13) . . . . ?
C1 C4 C9 C8 -177.1(8) . . . . ?
Tb1 O6 C10 O5 -1.1(8) . . . . ?
Tb1 O6 C10 C13 177.9(7) . . . . ?
Tb1 O5 C10 O6 1.1(9) . . . . ?
Tb1 O5 C10 C13 -177.9(6) . . . . ?
Tb1 O7 C11 O8 -21.0(17) . . . . ?
Tb1 O7 C11 C15 156.1(7) . . . 7_556 ?
Tb2 O8 C11 O7 26.8(15) . . . . ?
Tb2 O8 C11 C15 -150.4(7) . . . 7_556 ?
N6 N5 C12 N8 1.0(9) . . . . ?
N6 N5 C12 C17 177.5(7) . . . . ?
N7 N8 C12 N5 -0.6(8) . . . . ?
N7 N8 C12 C17 -177.0(7) . . . . ?
O6 C10 C13 C14 -167.9(8) . . . . ?
O5 C10 C13 C14 11.2(12) . . . . ?
O6 C10 C13 C18 14.3(12) . . . . ?
O5 C10 C13 C18 -166.7(8) . . . . ?
C18 C13 C14 C15 -1.8(12) . . . . ?
C10 C13 C14 C15 -179.7(7) . . . . ?
C13 C14 C15 C16 2.0(12) . . . . ?
C13 C14 C15 C11 -178.3(7) . . . 7_556 ?
C14 C15 C16 C17 -2.0(11) . . . . ?
C11 C15 C16 C17 178.3(7) 7_556 . . . ?
C15 C16 C17 C18 2.0(12) . . . . ?
C15 C16 C17 C12 -178.6(7) . . . . ?
N5 C12 C17 C16 -173.7(8) . . . . ?
N8 C12 C17 C16 2.4(12) . . . . ?
N5 C12 C17 C18 5.8(12) . . . . ?
N8 C12 C17 C18 -178.2(7) . . . . ?
C14 C13 C18 C17 1.8(12) . . . . ?
C10 C13 C18 C17 179.7(7) . . . . ?
C16 C17 C18 C13 -1.9(12) . . . . ?
C12 C17 C18 C13 178.7(7) . . . . ?
Tb1 O10 C19 O9 9.3(10) . . . . ?
Tb1 O10 C19 C22 -164.7(7) . . . . ?
Tb1 O9 C19 O10 -9.8(10) . . . . ?
Tb1 O9 C19 C22 164.4(6) . . . . ?
Tb2 O12 C20 O11 0.6(16) 1_554 . . . ?
Tb2 O12 C20 C24 -172.9(6) 1_554 . . . ?
Tb1 O11 C20 O12 -82.6(17) 2 . . . ?
Tb1 O11 C20 C24 90.8(15) 2 . . . ?
N10 N9 C21 N12 21.0(18) . . . . ?
N10 N9 C21 C26 -175.0(14) . . . 7 ?
N11 N12 C21 N9 -14(2) . . . . ?
N11 N12 C21 C26 -177.9(14) . . . 7 ?
N10' N9 C21' N12' 20.0(17) . . . . ?
N10' N9 C21' C26 166.0(12) . . . 7 ?
N11' N12' C21' N9 -13.4(17) . . . . ?
N11' N12' C21' C26 -156.8(14) . . . 7 ?
O10 C19 C22 C27 176.8(9) . . . . ?
O9 C19 C22 C27 2.4(13) . . . . ?
O10 C19 C22 C23 -8.7(13) . . . . ?
O9 C19 C22 C23 176.9(8) . . . . ?
C27 C22 C23 C24 1.3(13) . . . . ?
C19 C22 C23 C24 -173.2(7) . . . . ?
C22 C23 C24 C25 0.4(12) . . . . ?
C22 C23 C24 C20 178.0(8) . . . . ?
O12 C20 C24 C25 27.0(14) . . . . ?
O11 C20 C24 C25 -146.5(9) . . . . ?
O12 C20 C24 C23 -150.5(9) . . . . ?
O11 C20 C24 C23 35.9(13) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C20 C24 C25 C26 -178.3(9) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C24 C25 C26 C21 164.6(12) . . . 7 ?
C24 C25 C26 C21' -163.8(10) . . . 7 ?
C23 C22 C27 C26 -2.7(14) . . . . ?
C19 C22 C27 C26 171.8(9) . . . . ?
C25 C26 C27 C22 2.5(15) . . . . ?
C21 C26 C27 C22 -164.5(11) 7 . . . ?
C21' C26 C27 C22 165.1(11) 7 . . . ?

_refine_diff_density_max         1.596
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.133



