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

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

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2090137'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-07-21 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         'C52 H88 Co2 N4 O20 Tb2, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C54 H116 Co2 N4 O32 Tb2'
_chemical_formula_weight         1769.23

# start Validation Reply Form
_vrf_PLAT417_Complex2            
;
PROBLEM: Short Inter D-H..H-D       H4WB     ..H3WB      .      2.07 Ang.
RESPONSE: This is due to presence of large number disordered lattice 
          water molecules. In the absence of electron density 
          peaks in the fourier map corresponding to H atoms, the same on 
          the lattice solvent molecules were fixed at calculated positions. 
          The best effort was made to fix the H atoms but due to the 
          presence of huge number of solvent molecules in the vicinity of 
          each other, a handful of the H atoms could not be fixed 
          unambiguously.
;
_vrf_PLAT420_Complex2            
;
PROBLEM: D-H Without Acceptor       O2W      --H2WB     .     Please Check
         D-H Without Acceptor       O4W      --H4WA     .     Please Check
RESPONSE: This is again due the fact that the H atoms on the numerous 
          disordered lattice solvent molecules were fixed at calculated 
          positions as there were no electron density peaks in the fourier 
          map corresponding to H atoms. Due to the presence of huge number 
          of solvent molecules in the vicinity of each other, a handful of 
          the H atoms could not be fixed unambiguously.
;
_vrf_PLAT201_Complex2            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
              C17  
RESPONSE: The C17 atom is disordered and hence was refined isotropically. 
          The crystals of this compound tend to disintegrate on exposure 
          to X-ray. The best quality data acquired after several attempts 
          under low temperature measurement has been represented here.
;
_vrf_PLAT910_Complex2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very 
          strong and were treated as overflows.
;
_vrf_PLAT342_Complex2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02095 Ang.
RESPONSE: The data was collected on the best possible crystal and no 
          further improvements were possible. The crystals of this 
          compound tend to disintegrate on exposure to X-ray. The best 
          quality data acquired after several attempts under low temperature 
          measurement has been represented here.
;
_vrf_PLAT971_Complex2            
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Tb1             3.07 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically 
          sensible species. Its presence is likely due to the presence of 
          a strong absorber in its proximity (Terbium) and/or imperfections 
          in the absorption corrections. It is due to the presence of absorption 
          artifacts (manifested by presence of redundant electron densities 
          within 1 A from Tb) caused by imperfections in absorption correction 
          employed by the instrument. Such artifacts are sometimes observed 
          when very heavy and strongly diffracting elements like lanthanides 
          and actinides are present and have been reported by other authors 
          (Nat. Chem., 2017, 9, 578--583).
;
# end Validation Reply Form

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

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

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

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

_cell_length_a                   9.070(7)
_cell_length_b                   14.082(10)
_cell_length_c                   15.886(13)
_cell_angle_alpha                106.50(2)
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                101.78(2)
_cell_volume                     1850(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14501
_cell_measurement_theta_min      2.976
_cell_measurement_theta_max      25.399

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.411
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14501
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6376
_reflns_number_gt                5466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+43.1871P] 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         6376
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.49382(6) 0.56423(4) 0.42283(3) 0.02518(18) Uani 1 1 d . . . . .
Co1 Co 0.43429(15) 0.27580(11) 0.36606(9) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.4605(8) 0.4547(6) 0.2768(4) 0.0300(17) Uani 1 1 d . . . . .
O3 O 0.6488(7) 0.4562(6) 0.4638(4) 0.0226(15) Uani 1 1 d . . . . .
O4 O 0.3513(8) 0.3860(6) 0.4160(4) 0.0237(15) Uani 1 1 d . . . . .
O6 O 0.3798(8) 0.2834(6) 0.2471(4) 0.0279(16) Uani 1 1 d . . . . .
O5 O 0.4806(8) 0.2648(6) 0.4842(5) 0.0304(17) Uani 1 1 d . . . . .
O1W O 0.2400(8) 0.5655(6) 0.3542(5) 0.0312(17) Uani 1 1 d . . . . .
H1WA H 0.2235 0.5391 0.2958 0.047 Uiso 1 1 d R U . . .
H1WB H 0.2355 0.6287 0.3635 0.047 Uiso 1 1 d R U . . .
O8 O 0.7362(8) 0.6247(7) 0.3880(5) 0.0343(19) Uani 1 1 d . . . . .
O9 O 0.5419(8) 0.6658(6) 0.3197(4) 0.0306(17) Uani 1 1 d . . . . .
O1 O 0.5197(9) 0.1665(6) 0.3193(5) 0.0359(18) Uani 1 1 d . . . . .
N1 N 0.6261(9) 0.3696(6) 0.3942(5) 0.0223(18) Uani 1 1 d . . . . .
O2 O 0.4959(10) 0.0038(6) 0.1841(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.2313(10) 0.1770(7) 0.3469(6) 0.029(2) Uani 1 1 d . . . . .
O2W O 0.0316(11) 0.6055(10) 0.4536(7) 0.067(3) Uani 1 1 d G . . . .
H2WA H -0.0551 0.6066 0.4215 0.101 Uiso 1 1 d G U . . .
H2WB H 0.0257 0.5406 0.4429 0.101 Uiso 1 1 d G U . . .
C9 C 0.1862(12) 0.3478(9) 0.3847(8) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.1546 0.3494 0.3225 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1364 0.3929 0.4239 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6089(13) 0.1788(10) 0.2634(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.6812(13) 0.6639(10) 0.3300(7) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.3823(13) 0.1737(9) 0.4865(7) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.3237 0.1929 0.5332 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4480 0.1319 0.5056 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7329(11) 0.3619(9) 0.3509(7) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.8246 0.4167 0.3696 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6007(13) 0.0913(10) 0.1903(7) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.7186(12) 0.2727(9) 0.2747(7) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.2673(17) 0.1073(12) 0.3983(10) 0.055(4) Uani 1 1 d . . . . .
H12A H 0.3126 0.0555 0.3631 0.066 Uiso 1 1 calc R U . . .
H12B H 0.1716 0.0711 0.4104 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6904(14) 0.0992(10) 0.1279(7) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.6802 0.0413 0.0767 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3499(14) 0.3472(9) 0.1221(7) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.7961(15) 0.1935(11) 0.1414(8) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.8592 0.1986 0.0998 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8086(14) 0.2775(10) 0.2134(8) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.8807 0.3405 0.2215 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1619(15) 0.1153(10) 0.2499(9) 0.050(4) Uani 1 1 d . . . . .
H13A H 0.2434 0.0894 0.2235 0.060 Uiso 1 1 calc R U . . .
H13B H 0.1299 0.1615 0.2181 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4913(17) -0.0892(11) 0.1184(8) 0.049(3) Uani 1 1 d . . . . .
H7C H 0.4590 -0.0848 0.0579 0.073 Uiso 1 1 calc R U . . .
H7D H 0.4171 -0.1460 0.1255 0.073 Uiso 1 1 calc R U . . .
H7E H 0.5945 -0.1013 0.1262 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1327(15) 0.2416(10) 0.3852(11) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.0242 0.2113 0.3495 0.061 Uiso 1 1 calc R U . . .
H10B H 0.1351 0.2428 0.4481 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0232(15) 0.0244(10) 0.2311(9) 0.047(3) Uani 1 1 d . . . . .
H14A H -0.0640 0.0491 0.2511 0.056 Uiso 1 1 calc R U . . .
H14B H 0.0507 -0.0209 0.2652 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8595(19) 0.6284(18) 0.2318(11) 0.086(7) Uani 1 1 d . . . . .
H25A H 0.9249 0.6118 0.2781 0.129 Uiso 1 1 calc R U . . .
H25B H 0.9235 0.6554 0.1954 0.129 Uiso 1 1 calc R U . . .
H25C H 0.7798 0.5662 0.1927 0.129 Uiso 1 1 calc R U . . .
C20 C 0.1829(17) 0.3507(14) 0.1055(10) 0.063(4) Uani 1 1 d . . . . .
H20A H 0.1431 0.3387 0.0411 0.095 Uiso 1 1 calc R U . . .
H20B H 0.1757 0.4183 0.1410 0.095 Uiso 1 1 calc R U . . .
H20C H 0.1214 0.2974 0.1235 0.095 Uiso 1 1 calc R U . . .
C23 C 0.7828(16) 0.7080(13) 0.2765(9) 0.053(4) Uani 1 1 d . . . . .
C21 C 0.356(2) 0.2421(13) 0.0657(9) 0.068(5) Uani 1 1 d . . . . .
H21A H 0.2880 0.1890 0.0806 0.103 Uiso 1 1 calc R U . . .
H21B H 0.4630 0.2362 0.0785 0.103 Uiso 1 1 calc R U . . .
H21C H 0.3224 0.2332 0.0014 0.103 Uiso 1 1 calc R U . . .
C26 C 0.9034(19) 0.8018(15) 0.3427(12) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.8518 0.8525 0.3717 0.113 Uiso 1 1 calc R U . . .
H26B H 0.9730 0.8318 0.3105 0.113 Uiso 1 1 calc R U . . .
H26C H 0.9634 0.7818 0.3888 0.113 Uiso 1 1 calc R U . . .
C24 C 0.682(2) 0.7350(18) 0.2018(12) 0.089(7) Uani 1 1 d . . . . .
H24A H 0.6068 0.6724 0.1600 0.133 Uiso 1 1 calc R U . . .
H24B H 0.7495 0.7655 0.1687 0.133 Uiso 1 1 calc R U . . .
H24C H 0.6277 0.7841 0.2299 0.133 Uiso 1 1 calc R U . . .
C16 C 0.079(2) -0.0944(16) 0.0971(13) 0.098(8) Uani 1 1 d . . . . .
H16A H 0.1754 -0.0472 0.0976 0.147 Uiso 1 1 calc R U . . .
H16B H 0.0318 -0.1415 0.0354 0.147 Uiso 1 1 calc R U . . .
H16C H 0.1023 -0.1340 0.1370 0.147 Uiso 1 1 calc R U . . .
C15 C -0.0262(18) -0.0367(12) 0.1282(11) 0.066(5) Uani 1 1 d . . . . .
H15A H -0.1303 -0.0845 0.1144 0.079 Uiso 1 1 calc R U . . .
H15B H -0.0344 0.0120 0.0945 0.079 Uiso 1 1 calc R U . . .
C19 C 0.444(2) 0.4330(15) 0.0970(9) 0.077(5) Uani 1 1 d . . . . .
H19A H 0.5545 0.4370 0.1144 0.115 Uiso 1 1 calc R U . . .
H19B H 0.4253 0.4984 0.1288 0.115 Uiso 1 1 calc R U . . .
H19C H 0.4129 0.4188 0.0317 0.115 Uiso 1 1 calc R U . . .
O10 O 0.1043(14) 0.5894(12) 0.0505(8) 0.090(4) Uani 1 1 d . . . . .
H10 H 0.1519 0.6103 0.1051 0.134 Uiso 1 1 calc R U . . .
O4W O 0.295(2) 0.8555(15) 0.3487(14) 0.113(5) Uani 1 1 d G . . . .
H4WA H 0.2261 0.8833 0.3701 0.169 Uiso 1 1 d G U . . .
H4WB H 0.3352 0.8951 0.3204 0.169 Uiso 1 1 d G U . . .
C28 C 0.203(2) 0.6195(16) -0.0006(12) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.2597 0.6920 0.0291 0.121 Uiso 1 1 calc R U . . .
H28B H 0.1431 0.6102 -0.0609 0.121 Uiso 1 1 calc R U . . .
H28C H 0.2776 0.5775 -0.0062 0.121 Uiso 1 1 calc R U . . .
O5W O 0.7568(19) 0.1907(14) 0.4866(12) 0.121(6) Uani 1 1 d G . . . .
H5WA H 0.6769 0.2143 0.4753 0.181 Uiso 1 1 d G U . . .
H5WB H 0.8347 0.2366 0.4842 0.181 Uiso 1 1 d G U . . .
C17 C 0.4046(12) 0.3656(9) 0.2236(7) 0.029(2) Uiso 1 1 d . . . A 2
O6W O 0.5788(17) 0.9778(9) 0.3626(9) 0.138(7) Uani 1 1 d G . . . .
H6WA H 0.5501 1.0039 0.3211 0.207 Uiso 1 1 d G U . . .
H6WB H 0.6783 1.0051 0.3816 0.207 Uiso 1 1 d G U . . .
O3W O 0.2668(11) 0.6729(8) 0.2313(6) 0.066(3) Uani 1 1 d G . . . .
H3WA H 0.3568 0.6610 0.2443 0.099 Uiso 1 1 d G U . . .
H3WB H 0.2812 0.7372 0.2620 0.099 Uiso 1 1 d G 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 O7 2.324(7) . ?
Tb1 O5 2.381(8) 2_666 ?
Tb1 O1W 2.386(7) . ?
Tb1 O8 2.401(7) . ?
Tb1 O3 2.418(7) . ?
Tb1 O3 2.431(7) 2_666 ?
Tb1 O9 2.496(7) . ?
Tb1 O4 2.533(7) 2_666 ?
Tb1 O4 2.541(7) . ?
Tb1 C22 2.838(12) . ?
Tb1 Co1 3.338(3) 2_666 ?
Tb1 Tb1 3.436(2) 2_666 ?
Co1 N1 1.855(8) . ?
Co1 O1 1.883(8) . ?
Co1 O4 1.891(7) . ?
Co1 O5 1.913(7) . ?
Co1 O6 1.913(7) . ?
Co1 N2 1.987(9) . ?
Co1 Tb1 3.337(3) 2_666 ?
O7 C17 1.243(13) . ?
O3 N1 1.345(10) . ?
O3 Tb1 2.431(7) 2_666 ?
O4 C9 1.433(12) . ?
O4 Tb1 2.533(7) 2_666 ?
O6 C17 1.302(13) . ?
O5 C11 1.418(14) . ?
O5 Tb1 2.381(8) 2_666 ?
O1W H1WA 0.8709 . ?
O1W H1WB 0.8708 . ?
O8 C22 1.285(13) . ?
O9 C22 1.254(13) . ?
O1 C1 1.319(13) . ?
N1 C8 1.282(13) . ?
O2 C2 1.362(15) . ?
O2 C7 1.411(14) . ?
N2 C10 1.482(15) . ?
N2 C13 1.490(15) . ?
N2 C12 1.495(17) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8702 . ?
C9 C10 1.478(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C2 1.413(16) . ?
C1 C6 1.428(17) . ?
C22 C23 1.511(17) . ?
C11 C12 1.518(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C6 1.441(15) . ?
C8 H8 0.9500 . ?
C2 C3 1.394(17) . ?
C6 C5 1.377(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 C4 1.407(19) . ?
C3 H3 0.9500 . ?
C18 C20 1.508(19) . ?
C18 C21 1.516(17) . ?
C18 C19 1.52(2) . ?
C18 C17 1.537(15) . ?
C4 C5 1.363(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C13 C14 1.520(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 C15 1.555(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C25 C23 1.51(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C26 1.51(2) . ?
C23 C24 1.557(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 C15 1.44(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C28 1.39(2) . ?
O10 H10 0.8400 . ?
O4W H4WA 0.8700 . ?
O4W H4WB 0.8701 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5W H5WA 0.8700 . ?
O5W H5WB 0.8700 . ?
O6W H6WA 0.8701 . ?
O6W H6WB 0.8699 . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tb1 O5 146.1(3) . 2_666 ?
O7 Tb1 O1W 78.8(3) . . ?
O5 Tb1 O1W 86.3(3) 2_666 . ?
O7 Tb1 O8 77.8(3) . . ?
O5 Tb1 O8 88.7(3) 2_666 . ?
O1W Tb1 O8 128.9(2) . . ?
O7 Tb1 O3 83.8(2) . . ?
O5 Tb1 O3 123.4(2) 2_666 . ?
O1W Tb1 O3 144.0(3) . . ?
O8 Tb1 O3 76.3(2) . . ?
O7 Tb1 O3 129.2(3) . 2_666 ?
O5 Tb1 O3 75.5(3) 2_666 2_666 ?
O1W Tb1 O3 77.7(2) . 2_666 ?
O8 Tb1 O3 148.6(2) . 2_666 ?
O3 Tb1 O3 89.8(2) . 2_666 ?
O7 Tb1 O9 69.8(3) . . ?
O5 Tb1 O9 77.1(3) 2_666 . ?
O1W Tb1 O9 76.5(2) . . ?
O8 Tb1 O9 52.9(2) . . ?
O3 Tb1 O9 126.0(2) . . ?
O3 Tb1 O9 143.3(2) 2_666 . ?
O7 Tb1 O4 143.2(2) . 2_666 ?
O5 Tb1 O4 64.6(2) 2_666 2_666 ?
O1W Tb1 O4 134.9(2) . 2_666 ?
O8 Tb1 O4 86.2(2) . 2_666 ?
O3 Tb1 O4 60.2(2) . 2_666 ?
O3 Tb1 O4 62.6(2) 2_666 2_666 ?
O9 Tb1 O4 124.4(2) . 2_666 ?
O7 Tb1 O4 72.7(3) . . ?
O5 Tb1 O4 135.4(2) 2_666 . ?
O1W Tb1 O4 82.2(2) . . ?
O8 Tb1 O4 131.1(3) . . ?
O3 Tb1 O4 62.6(2) . . ?
O3 Tb1 O4 59.9(2) 2_666 . ?
O9 Tb1 O4 139.7(2) . . ?
O4 Tb1 O4 94.8(2) 2_666 . ?
O7 Tb1 C22 70.3(3) . . ?
O5 Tb1 C22 83.5(3) 2_666 . ?
O1W Tb1 C22 102.3(3) . . ?
O8 Tb1 C22 26.8(3) . . ?
O3 Tb1 C22 101.1(3) . . ?
O3 Tb1 C22 159.0(3) 2_666 . ?
O9 Tb1 C22 26.2(3) . . ?
O4 Tb1 C22 107.4(3) 2_666 . ?
O4 Tb1 C22 141.0(3) . . ?
O7 Tb1 Co1 176.39(18) . 2_666 ?
O5 Tb1 Co1 34.17(17) 2_666 2_666 ?
O1W Tb1 Co1 104.53(19) . 2_666 ?
O8 Tb1 Co1 98.9(2) . 2_666 ?
O3 Tb1 Co1 94.14(16) . 2_666 ?
O3 Tb1 Co1 53.53(17) 2_666 2_666 ?
O9 Tb1 Co1 109.33(19) . 2_666 ?
O4 Tb1 Co1 34.23(16) 2_666 2_666 ?
O4 Tb1 Co1 108.92(16) . 2_666 ?
C22 Tb1 Co1 107.3(2) . 2_666 ?
O7 Tb1 Tb1 111.8(2) . 2_666 ?
O5 Tb1 Tb1 102.11(18) 2_666 2_666 ?
O1W Tb1 Tb1 114.80(18) . 2_666 ?
O8 Tb1 Tb1 115.94(17) . 2_666 ?
O3 Tb1 Tb1 45.02(16) . 2_666 ?
O3 Tb1 Tb1 44.73(16) 2_666 2_666 ?
O9 Tb1 Tb1 168.67(16) . 2_666 ?
O4 Tb1 Tb1 47.48(17) 2_666 2_666 ?
O4 Tb1 Tb1 47.28(15) . 2_666 ?
C22 Tb1 Tb1 142.7(2) . 2_666 ?
Co1 Tb1 Tb1 68.30(7) 2_666 2_666 ?
N1 Co1 O1 90.8(4) . . ?
N1 Co1 O4 88.7(3) . . ?
O1 Co1 O4 178.5(3) . . ?
N1 Co1 O5 89.1(3) . . ?
O1 Co1 O5 91.2(3) . . ?
O4 Co1 O5 87.4(3) . . ?
N1 Co1 O6 93.2(3) . . ?
O1 Co1 O6 89.0(3) . . ?
O4 Co1 O6 92.4(3) . . ?
O5 Co1 O6 177.7(3) . . ?
N1 Co1 N2 175.2(3) . . ?
O1 Co1 N2 90.4(4) . . ?
O4 Co1 N2 89.9(3) . . ?
O5 Co1 N2 86.3(3) . . ?
O6 Co1 N2 91.4(3) . . ?
N1 Co1 Tb1 70.3(2) . 2_666 ?
O1 Co1 Tb1 129.6(3) . 2_666 ?
O4 Co1 Tb1 48.9(2) . 2_666 ?
O5 Co1 Tb1 44.4(2) . 2_666 ?
O6 Co1 Tb1 136.4(2) . 2_666 ?
N2 Co1 Tb1 105.4(3) . 2_666 ?
C17 O7 Tb1 145.5(7) . . ?
N1 O3 Tb1 110.8(5) . . ?
N1 O3 Tb1 114.3(5) . 2_666 ?
Tb1 O3 Tb1 90.2(2) . 2_666 ?
C9 O4 Co1 106.4(6) . . ?
C9 O4 Tb1 126.4(6) . 2_666 ?
Co1 O4 Tb1 96.9(3) . 2_666 ?
C9 O4 Tb1 121.9(6) . . ?
Co1 O4 Tb1 117.4(3) . . ?
Tb1 O4 Tb1 85.2(2) 2_666 . ?
C17 O6 Co1 127.0(7) . . ?
C11 O5 Co1 110.1(6) . . ?
C11 O5 Tb1 126.7(7) . 2_666 ?
Co1 O5 Tb1 101.5(3) . 2_666 ?
Tb1 O1W H1WA 109.3 . . ?
Tb1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
C22 O8 Tb1 95.9(6) . . ?
C22 O9 Tb1 92.3(6) . . ?
C1 O1 Co1 116.5(7) . . ?
C8 N1 O3 118.0(8) . . ?
C8 N1 Co1 126.3(7) . . ?
O3 N1 Co1 115.5(6) . . ?
C2 O2 C7 118.8(10) . . ?
C10 N2 C13 111.9(10) . . ?
C10 N2 C12 113.5(10) . . ?
C13 N2 C12 109.4(10) . . ?
C10 N2 Co1 104.6(7) . . ?
C13 N2 Co1 112.9(7) . . ?
C12 N2 Co1 104.4(8) . . ?
H2WA O2W H2WB 104.5 . . ?
O4 C9 C10 111.2(9) . . ?
O4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
O4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O1 C1 C2 117.3(11) . . ?
O1 C1 C6 124.5(10) . . ?
C2 C1 C6 118.1(10) . . ?
O9 C22 O8 118.5(10) . . ?
O9 C22 C23 120.7(10) . . ?
O8 C22 C23 120.7(10) . . ?
O9 C22 Tb1 61.5(6) . . ?
O8 C22 Tb1 57.3(5) . . ?
C23 C22 Tb1 175.1(10) . . ?
O5 C11 C12 115.8(9) . . ?
O5 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
O5 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N1 C8 C6 122.2(10) . . ?
N1 C8 H8 118.9 . . ?
C6 C8 H8 118.9 . . ?
O2 C2 C3 124.4(11) . . ?
O2 C2 C1 115.3(10) . . ?
C3 C2 C1 120.2(12) . . ?
C5 C6 C1 120.2(11) . . ?
C5 C6 C8 120.8(11) . . ?
C1 C6 C8 119.0(10) . . ?
N2 C12 C11 107.3(11) . . ?
N2 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
N2 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C20 C18 C21 107.9(12) . . ?
C20 C18 C19 108.6(12) . . ?
C21 C18 C19 112.1(13) . . ?
C20 C18 C17 106.9(10) . . ?
C21 C18 C17 111.4(10) . . ?
C19 C18 C17 109.8(10) . . ?
C5 C4 C3 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.1(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N2 C13 C14 116.1(11) . . ?
N2 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
O2 C7 H7C 109.5 . . ?
O2 C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
O2 C7 H7E 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C9 C10 N2 111.4(10) . . ?
C9 C10 H10A 109.4 . . ?
N2 C10 H10A 109.4 . . ?
C9 C10 H10B 109.3 . . ?
N2 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C13 C14 C15 109.5(11) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C23 C22 108.7(13) . . ?
C25 C23 C26 110.4(14) . . ?
C22 C23 C26 107.1(11) . . ?
C25 C23 C24 108.6(13) . . ?
C22 C23 C24 110.0(11) . . ?
C26 C23 C24 111.9(15) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C15 C14 113.6(14) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 O10 H10 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
O7 C17 O6 125.1(10) . . ?
O7 C17 C18 119.6(10) . . ?
O6 C17 C18 115.2(9) . . ?
H6WA O6W H6WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?

_refine_diff_density_max         3.123
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.215



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

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2090141'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-07-21 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         'C64 H110 Co3 Dy2 N4 O24'
_chemical_formula_sum            'C64 H110 Co3 Dy2 N4 O24'
_chemical_formula_weight         1821.34

# start Validation Reply Form
_vrf_PLAT910_Complex4            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very 
          strong and were treated as overflows.
;
# end Validation Reply Form

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

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

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

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

_cell_length_a                   24.612(9)
_cell_length_b                   17.542(6)
_cell_length_c                   18.662(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.551(13)
_cell_angle_gamma                90
_cell_volume                     7921(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43443
_cell_measurement_theta_min      2.980
_cell_measurement_theta_max      25.102

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             3708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.550
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57120
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_full        25.013
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6920
_reflns_number_gt                4752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+77.7733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6920
_refine_ls_number_parameters     513
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23B C 0.4542(13) 0.7295(17) 0.5483(17) 0.088(4) Uani 0.262(12) 1 d D . P A 2
C26B C 0.4924(15) 0.677(2) 0.602(2) 0.116(3) Uani 0.262(12) 1 d D . P A 2
H26A H 0.4698 0.6401 0.6239 0.173 Uiso 0.262(12) 1 calc R U P A 2
H26B H 0.5174 0.6488 0.5763 0.173 Uiso 0.262(12) 1 calc R U P A 2
H26C H 0.5142 0.7074 0.6412 0.173 Uiso 0.262(12) 1 calc R U P A 2
C24B C 0.416(2) 0.676(3) 0.494(2) 0.116(3) Uani 0.262(12) 1 d D . P A 2
H24A H 0.3960 0.6418 0.5214 0.173 Uiso 0.262(12) 1 calc R U P A 2
H24B H 0.3899 0.7068 0.4603 0.173 Uiso 0.262(12) 1 calc R U P A 2
H24C H 0.4389 0.6458 0.4666 0.173 Uiso 0.262(12) 1 calc R U P A 2
C25B C 0.4156(18) 0.772(2) 0.593(2) 0.116(3) Uani 0.262(12) 1 d D . P A 2
H25A H 0.3937 0.7347 0.6143 0.173 Uiso 0.262(12) 1 calc R U P A 2
H25B H 0.4381 0.8019 0.6316 0.173 Uiso 0.262(12) 1 calc R U P A 2
H25C H 0.3909 0.8061 0.5603 0.173 Uiso 0.262(12) 1 calc R U P A 2
C23A C 0.4490(6) 0.7497(7) 0.5552(6) 0.088(4) Uani 0.738(12) 1 d D . P A 1
C24A C 0.4297(9) 0.6733(9) 0.5205(8) 0.116(3) Uani 0.738(12) 1 d D . P A 1
H24D H 0.4037 0.6496 0.5479 0.173 Uiso 0.738(12) 1 calc R U P A 1
H24E H 0.4113 0.6814 0.4699 0.173 Uiso 0.738(12) 1 calc R U P A 1
H24F H 0.4616 0.6397 0.5215 0.173 Uiso 0.738(12) 1 calc R U P A 1
C25A C 0.4759(7) 0.7399(10) 0.6350(7) 0.116(3) Uani 0.738(12) 1 d D . P A 1
H25D H 0.4498 0.7154 0.6615 0.173 Uiso 0.738(12) 1 calc R U P A 1
H25E H 0.5090 0.7080 0.6382 0.173 Uiso 0.738(12) 1 calc R U P A 1
H25F H 0.4864 0.7899 0.6565 0.173 Uiso 0.738(12) 1 calc R U P A 1
C26A C 0.4004(7) 0.8056(8) 0.5479(8) 0.116(3) Uani 0.738(12) 1 d D . P A 1
H26D H 0.3722 0.7852 0.5735 0.173 Uiso 0.738(12) 1 calc R U P A 1
H26E H 0.4135 0.8548 0.5692 0.173 Uiso 0.738(12) 1 calc R U P A 1
H26F H 0.3844 0.8126 0.4962 0.173 Uiso 0.738(12) 1 calc R U P A 1
C12B C 0.7761(11) 0.4229(14) 0.5425(15) 0.141(8) Uani 0.527(10) 1 d D . P B 2
H12A H 0.8094 0.3957 0.5353 0.212 Uiso 0.527(10) 1 calc R U P B 2
H12B H 0.7828 0.4470 0.5907 0.212 Uiso 0.527(10) 1 calc R U P B 2
H12C H 0.7453 0.3869 0.5393 0.212 Uiso 0.527(10) 1 calc R U P B 2
C11B C 0.7621(12) 0.4822(16) 0.486(2) 0.110(13) Uani 0.473(10) 1 d D U P B 2
H11A H 0.7563 0.4575 0.4372 0.132 Uiso 0.473(10) 1 calc R U P B 2
H11B H 0.7938 0.5176 0.4886 0.132 Uiso 0.473(10) 1 calc R U P B 2
C10B C 0.7098(9) 0.5284(11) 0.4928(10) 0.060(5) Uani 0.473(10) 1 d D . P B 2
H10A H 0.6790 0.4920 0.4926 0.072 Uiso 0.473(10) 1 calc R U P B 2
H10B H 0.7166 0.5540 0.5409 0.072 Uiso 0.473(10) 1 calc R U P B 2
C9B C 0.691(3) 0.589(4) 0.434(3) 0.066(13) Uani 0.473(10) 1 d D U P B 2
H9B1 H 0.7208 0.6274 0.4389 0.080 Uiso 0.473(10) 1 calc R U P B 2
H9B2 H 0.6901 0.5636 0.3865 0.080 Uiso 0.473(10) 1 calc R U P B 2
C13B C 0.5961(6) 0.5757(9) 0.4295(8) 0.047(4) Uani 0.473(10) 1 d . . P B 2
H13A H 0.5987 0.5558 0.4796 0.056 Uiso 0.473(10) 1 calc R U P B 2
H13B H 0.5996 0.5323 0.3968 0.056 Uiso 0.473(10) 1 calc R U P B 2
C14B C 0.6544(8) 0.7674(11) 0.4553(8) 0.050(3) Uani 0.473(10) 1 d D . P B 2
H14A H 0.6447 0.8064 0.4892 0.060 Uiso 0.473(10) 1 calc R U P B 2
H14B H 0.6939 0.7744 0.4526 0.060 Uiso 0.473(10) 1 calc R U P B 2
C15B C 0.6474(8) 0.6908(9) 0.4865(9) 0.054(4) Uani 0.473(10) 1 d . . P B 2
H15A H 0.6145 0.6908 0.5100 0.064 Uiso 0.473(10) 1 calc R U P B 2
H15B H 0.6801 0.6787 0.5242 0.064 Uiso 0.473(10) 1 calc R U P B 2
C16B C 0.5398(7) 0.6155(11) 0.4048(10) 0.050(3) Uani 0.473(10) 1 d D . P B 2
H16A H 0.5111 0.5783 0.3838 0.060 Uiso 0.473(10) 1 calc R U P B 2
H16B H 0.5279 0.6417 0.4463 0.060 Uiso 0.473(10) 1 calc R U P B 2
N2B N 0.6408(7) 0.6307(10) 0.4273(10) 0.046(4) Uani 0.473(10) 1 d . . P B 2
C9A C 0.703(2) 0.588(3) 0.4377(18) 0.053(7) Uani 0.527(10) 1 d D U P B 1
H9A1 H 0.7324 0.5985 0.4094 0.064 Uiso 0.527(10) 1 calc R U P B 1
H9A2 H 0.6810 0.5440 0.4144 0.064 Uiso 0.527(10) 1 calc R U P B 1
C12A C 0.7331(13) 0.4274(17) 0.4914(18) 0.141(8) Uani 0.473(10) 1 d D . P B 1
H12D H 0.7575 0.3839 0.4879 0.212 Uiso 0.473(10) 1 calc R U P B 1
H12E H 0.7111 0.4174 0.5291 0.212 Uiso 0.473(10) 1 calc R U P B 1
H12F H 0.7085 0.4351 0.4444 0.212 Uiso 0.473(10) 1 calc R U P B 1
C11A C 0.7668(14) 0.4964(15) 0.511(2) 0.119(13) Uani 0.527(10) 1 d D U P B 1
H11C H 0.7895 0.5061 0.4728 0.143 Uiso 0.527(10) 1 calc R U P B 1
H11D H 0.7921 0.4884 0.5576 0.143 Uiso 0.527(10) 1 calc R U P B 1
C10A C 0.7297(9) 0.5661(11) 0.5165(11) 0.077(6) Uani 0.527(10) 1 d D . P B 1
H10C H 0.7519 0.6090 0.5406 0.092 Uiso 0.527(10) 1 calc R U P B 1
H10D H 0.7009 0.5531 0.5452 0.092 Uiso 0.527(10) 1 calc R U P B 1
C13A C 0.6140(8) 0.6526(12) 0.4685(10) 0.069(5) Uani 0.527(10) 1 d . . P B 1
H13C H 0.6044 0.7038 0.4846 0.083 Uiso 0.527(10) 1 calc R U P B 1
H13D H 0.6208 0.6189 0.5118 0.083 Uiso 0.527(10) 1 calc R U P B 1
C14A C 0.6716(7) 0.8004(11) 0.4395(9) 0.070(5) Uani 0.527(10) 1 d D . P B 1
H14C H 0.6607 0.8312 0.4790 0.084 Uiso 0.527(10) 1 calc R U P B 1
H14D H 0.6980 0.8305 0.4169 0.084 Uiso 0.527(10) 1 calc R U P B 1
C15A C 0.6986(7) 0.7261(9) 0.4705(8) 0.065(5) Uani 0.527(10) 1 d . . P B 1
H15C H 0.7366 0.7231 0.4603 0.078 Uiso 0.527(10) 1 calc R U P B 1
H15D H 0.7009 0.7253 0.5240 0.078 Uiso 0.527(10) 1 calc R U P B 1
C16A C 0.5649(7) 0.6208(10) 0.4124(8) 0.050(3) Uani 0.527(10) 1 d D . P B 1
H16C H 0.5748 0.5700 0.3957 0.060 Uiso 0.527(10) 1 calc R U P B 1
H16D H 0.5325 0.6144 0.4365 0.060 Uiso 0.527(10) 1 calc R U P B 1
N2A N 0.6654(7) 0.6579(11) 0.4366(8) 0.053(4) Uani 0.527(10) 1 d . . P B 1
C20A C 0.6776(7) 0.4774(9) 0.2206(10) 0.155(5) Uani 0.752(12) 1 d D . P C 1
H20A H 0.6882 0.4288 0.2012 0.232 Uiso 0.752(12) 1 calc R U P C 1
H20B H 0.6950 0.4819 0.2720 0.232 Uiso 0.752(12) 1 calc R U P C 1
H20C H 0.6898 0.5196 0.1930 0.232 Uiso 0.752(12) 1 calc R U P C 1
C20B C 0.673(2) 0.531(2) 0.163(3) 0.155(5) Uani 0.248(12) 1 d D . P C 2
H20D H 0.6848 0.4924 0.1307 0.232 Uiso 0.248(12) 1 calc R U P C 2
H20E H 0.7058 0.5512 0.1954 0.232 Uiso 0.248(12) 1 calc R U P C 2
H20F H 0.6541 0.5725 0.1332 0.232 Uiso 0.248(12) 1 calc R U P C 2
Dy1 Dy 0.52954(2) 0.81270(2) 0.35184(2) 0.06020(16) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.65377(8) 0.2500 0.0662(5) Uani 1 2 d S T P B .
Co1 Co 0.62722(6) 0.68922(6) 0.33347(6) 0.0711(4) Uani 1 1 d . . . . .
O4 O 0.5499(3) 0.6710(3) 0.3493(2) 0.0652(16) Uani 1 1 d D . . . .
O9 O 0.5454(2) 0.8979(3) 0.1623(3) 0.0640(15) Uani 1 1 d . . . . .
O3 O 0.5448(2) 0.7514(3) 0.2312(3) 0.0602(14) Uani 1 1 d . . . . .
O8 O 0.5599(2) 0.9044(3) 0.2838(3) 0.0650(15) Uani 1 1 d . . . . .
O10 O 0.4925(3) 0.7673(3) 0.4486(3) 0.0738(17) Uani 1 1 d . . . . .
O12 O 0.5600(2) 0.9021(3) 0.4455(3) 0.0749(18) Uani 1 1 d . . . . .
H13 H 0.5749 0.8815 0.4920 0.090 Uiso 1 1 calc R U . . .
O5 O 0.6217(3) 0.7809(3) 0.3838(3) 0.0781(19) Uani 1 1 d D . . . .
O6 O 0.5508(4) 0.5781(4) 0.2136(4) 0.087(2) Uani 1 1 d . . . . .
O7 O 0.6335(3) 0.5931(3) 0.2868(3) 0.081(2) Uani 1 1 d . . . . .
O1 O 0.7013(3) 0.7087(4) 0.3269(3) 0.0757(17) Uani 1 1 d . . . . .
O2 O 0.8084(3) 0.7073(4) 0.3411(3) 0.0859(19) Uani 1 1 d . . . . .
N1 N 0.6014(3) 0.7371(3) 0.2427(3) 0.0613(18) Uani 1 1 d . . . . .
O11 O 0.5163(4) 0.8419(4) 0.5461(3) 0.104(3) Uani 1 1 d . . . . .
C28 C 0.5710(4) 0.9234(4) 0.2223(5) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.5992(7) 0.5583(5) 0.2384(7) 0.095(4) Uani 1 1 d . . . . .
C7 C 0.6284(4) 0.7542(4) 0.1927(4) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.6085 0.7739 0.1482 0.076 Uiso 1 1 calc R U . . .
C1 C 0.7205(4) 0.7250(4) 0.2688(5) 0.069(2) Uani 1 1 d . . . . .
C6 C 0.6872(4) 0.7453(5) 0.2001(5) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.7794(5) 0.7254(5) 0.2730(5) 0.076(3) Uani 1 1 d . . . . .
C22 C 0.4893(5) 0.7876(6) 0.5137(5) 0.080(3) Uani 1 1 d D . . . .
C5 C 0.7122(5) 0.7631(7) 0.1405(5) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.6898 0.7763 0.0952 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6178(4) 0.9813(5) 0.2237(6) 0.086(3) Uani 1 1 d . . . . .
C8 C 0.8666(5) 0.7193(6) 0.3528(6) 0.100(4) Uani 1 1 d . . . . .
H8A H 0.8823 0.6912 0.3160 0.150 Uiso 1 1 calc R U . . .
H8B H 0.8833 0.7011 0.4015 0.150 Uiso 1 1 calc R U . . .
H8C H 0.8742 0.7738 0.3489 0.150 Uiso 1 1 calc R U . . .
C3 C 0.8025(5) 0.7425(6) 0.2143(6) 0.091(3) Uani 1 1 d . . . . .
H3 H 0.8415 0.7419 0.2184 0.110 Uiso 1 1 calc R U . . .
C4 C 0.7684(6) 0.7615(8) 0.1466(6) 0.112(4) Uani 1 1 d . . . . .
H4 H 0.7847 0.7732 0.1056 0.134 Uiso 1 1 calc R U . . .
C33 C 0.5586(5) 0.9849(6) 0.4405(6) 0.100(4) Uani 1 1 d . . . . .
H33A H 0.5914 1.0030 0.4228 0.150 Uiso 1 1 calc R U . . .
H33B H 0.5581 1.0066 0.4888 0.150 Uiso 1 1 calc R U . . .
H33C H 0.5253 1.0009 0.4066 0.150 Uiso 1 1 calc R U . . .
C32 C 0.6284(6) 0.9968(8) 0.1481(7) 0.128(5) Uani 1 1 d . . . . .
H32A H 0.5949 1.0175 0.1179 0.192 Uiso 1 1 calc R U . . .
H32B H 0.6387 0.9492 0.1266 0.192 Uiso 1 1 calc R U . . .
H32C H 0.6586 1.0337 0.1508 0.192 Uiso 1 1 calc R U . . .
C31 C 0.6018(6) 1.0541(6) 0.2588(7) 0.130(5) Uani 1 1 d . . . . .
H31A H 0.6308 1.0924 0.2592 0.194 Uiso 1 1 calc R U . . .
H31B H 0.5973 1.0434 0.3089 0.194 Uiso 1 1 calc R U . . .
H31C H 0.5669 1.0735 0.2309 0.194 Uiso 1 1 calc R U . . .
C30 C 0.6694(5) 0.9494(8) 0.2751(8) 0.139(5) Uani 1 1 d . . . . .
H30A H 0.6809 0.9016 0.2551 0.208 Uiso 1 1 calc R U . . .
H30B H 0.6605 0.9399 0.3234 0.208 Uiso 1 1 calc R U . . .
H30C H 0.6996 0.9866 0.2794 0.208 Uiso 1 1 calc R U . . .
C18A C 0.6146(7) 0.4805(8) 0.2137(8) 0.108(6) Uani 0.752(12) 1 d D . P C 1
C19A C 0.5951(8) 0.4201(8) 0.2615(9) 0.155(5) Uani 0.752(12) 1 d D . P C 1
H19A H 0.6050 0.3695 0.2457 0.232 Uiso 0.752(12) 1 calc R U P C 1
H19B H 0.6128 0.4284 0.3124 0.232 Uiso 0.752(12) 1 calc R U P C 1
H19C H 0.5549 0.4235 0.2572 0.232 Uiso 0.752(12) 1 calc R U P C 1
C21A C 0.5886(8) 0.4679(10) 0.1337(9) 0.155(5) Uani 0.752(12) 1 d D . P C 1
H21A H 0.5989 0.4173 0.1183 0.232 Uiso 0.752(12) 1 calc R U P C 1
H21B H 0.5483 0.4712 0.1279 0.232 Uiso 0.752(12) 1 calc R U P C 1
H21C H 0.6019 0.5069 0.1036 0.232 Uiso 0.752(12) 1 calc R U P C 1
C18B C 0.6339(19) 0.495(2) 0.208(2) 0.108(6) Uani 0.248(12) 1 d D . P C 2
C21B C 0.592(2) 0.445(3) 0.158(3) 0.155(5) Uani 0.248(12) 1 d D . P C 2
H21D H 0.5669 0.4209 0.1859 0.232 Uiso 0.248(12) 1 calc R U P C 2
H21E H 0.5714 0.4760 0.1188 0.232 Uiso 0.248(12) 1 calc R U P C 2
H21F H 0.6122 0.4047 0.1362 0.232 Uiso 0.248(12) 1 calc R U P C 2
C19B C 0.668(3) 0.444(2) 0.267(2) 0.155(5) Uani 0.248(12) 1 d D . P C 2
H19D H 0.6441 0.4202 0.2963 0.232 Uiso 0.248(12) 1 calc R U P C 2
H19E H 0.6869 0.4042 0.2429 0.232 Uiso 0.248(12) 1 calc R U P C 2
H19F H 0.6962 0.4751 0.2978 0.232 Uiso 0.248(12) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23B C22 1.55(2) . ?
C23B C26B 1.556(17) . ?
C23B C24B 1.558(17) . ?
C23B C25B 1.560(16) . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C23A C22 1.519(16) . ?
C23A C25A 1.524(13) . ?
C23A C24A 1.526(13) . ?
C23A C26A 1.533(14) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C12B C11B 1.48(3) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C11B C10B 1.548(19) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C10B C9B 1.54(2) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C9B N2B 1.42(6) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C13B N2B 1.47(2) . ?
C13B C16B 1.54(2) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B O5 1.446(13) . ?
C14B C15B 1.49(2) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C15B N2B 1.51(3) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B O4 1.476(14) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
N2B Co1 2.004(17) . ?
C9A N2A 1.54(5) . ?
C9A C10A 1.542(19) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C12A C11A 1.47(3) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A C10A 1.542(18) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C13A N2A 1.50(3) . ?
C13A C16A 1.55(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A O5 1.496(14) . ?
C14A C15A 1.53(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A N2A 1.52(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A O4 1.463(12) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
N2A Co1 2.056(14) . ?
C20A C18A 1.532(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B C18B 1.534(18) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
Dy1 O8 2.260(6) . ?
Dy1 O5 2.306(6) . ?
Dy1 O10 2.309(6) . ?
Dy1 O9 2.352(5) 2_655 ?
Dy1 O12 2.365(5) . ?
Dy1 O3 2.422(5) 2_655 ?
Dy1 O4 2.537(5) . ?
Dy1 O3 2.583(5) . ?
Dy1 Co1 3.3002(14) . ?
Dy1 Co2 3.3775(15) . ?
Dy1 Dy1 3.8129(15) 2_655 ?
Co2 O6 2.025(7) 2_655 ?
Co2 O6 2.025(7) . ?
Co2 O4 2.049(5) . ?
Co2 O4 2.049(5) 2_655 ?
Co2 O3 2.102(5) . ?
Co2 O3 2.102(5) 2_655 ?
Co2 Dy1 3.3775(15) 2_655 ?
Co1 O5 1.880(6) . ?
Co1 O1 1.881(7) . ?
Co1 N1 1.893(6) . ?
Co1 O7 1.917(6) . ?
Co1 O4 2.005(7) . ?
O9 C28 1.262(9) . ?
O9 Dy1 2.352(5) 2_655 ?
O3 N1 1.394(9) . ?
O3 Dy1 2.422(5) 2_655 ?
O8 C28 1.271(10) . ?
O10 C22 1.282(10) . ?
O12 C33 1.455(11) . ?
O12 H13 0.9500 . ?
O6 C17 1.245(15) . ?
O7 C17 1.273(15) . ?
O1 C1 1.291(10) . ?
O2 C2 1.376(11) . ?
O2 C8 1.425(13) . ?
N1 C7 1.275(10) . ?
O11 C22 1.252(12) . ?
C28 C29 1.531(12) . ?
C17 C18A 1.510(16) . ?
C17 C18B 1.57(4) . ?
C7 C6 1.438(13) . ?
C7 H7 0.9500 . ?
C1 C6 1.434(12) . ?
C1 C2 1.439(14) . ?
C6 C5 1.402(13) . ?
C2 C3 1.357(14) . ?
C5 C4 1.367(15) . ?
C5 H5 0.9500 . ?
C29 C32 1.505(15) . ?
C29 C31 1.520(15) . ?
C29 C30 1.551(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.421(14) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18A C19A 1.518(14) . ?
C18A C21A 1.530(14) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C18B C21B 1.534(18) . ?
C18B C19B 1.537(18) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C23B C26B 110(3) . . ?
C22 C23B C24B 116(3) . . ?
C26B C23B C24B 106.4(14) . . ?
C22 C23B C25B 110(3) . . ?
C26B C23B C25B 107.1(14) . . ?
C24B C23B C25B 106.4(14) . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
H26A C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C22 C23A C25A 109.8(12) . . ?
C22 C23A C24A 110.5(12) . . ?
C25A C23A C24A 111.2(10) . . ?
C22 C23A C26A 104.3(11) . . ?
C25A C23A C26A 110.7(9) . . ?
C24A C23A C26A 110.3(10) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C12B C11B C10B 113(2) . . ?
C12B C11B H11A 108.9 . . ?
C10B C11B H11A 108.9 . . ?
C12B C11B H11B 108.9 . . ?
C10B C11B H11B 108.9 . . ?
H11A C11B H11B 107.8 . . ?
C9B C10B C11B 117(3) . . ?
C9B C10B H10A 108.1 . . ?
C11B C10B H10A 108.1 . . ?
C9B C10B H10B 108.1 . . ?
C11B C10B H10B 108.1 . . ?
H10A C10B H10B 107.3 . . ?
N2B C9B C10B 124(4) . . ?
N2B C9B H9B1 106.2 . . ?
C10B C9B H9B1 106.2 . . ?
N2B C9B H9B2 106.2 . . ?
C10B C9B H9B2 106.2 . . ?
H9B1 C9B H9B2 106.4 . . ?
N2B C13B C16B 109.2(13) . . ?
N2B C13B H13A 109.8 . . ?
C16B C13B H13A 109.8 . . ?
N2B C13B H13B 109.8 . . ?
C16B C13B H13B 109.8 . . ?
H13A C13B H13B 108.3 . . ?
O5 C14B C15B 115.2(15) . . ?
O5 C14B H14A 108.5 . . ?
C15B C14B H14A 108.5 . . ?
O5 C14B H14B 108.5 . . ?
C15B C14B H14B 108.5 . . ?
H14A C14B H14B 107.5 . . ?
C14B C15B N2B 110.4(14) . . ?
C14B C15B H15A 109.6 . . ?
N2B C15B H15A 109.6 . . ?
C14B C15B H15B 109.6 . . ?
N2B C15B H15B 109.6 . . ?
H15A C15B H15B 108.1 . . ?
O4 C16B C13B 104.5(12) . . ?
O4 C16B H16A 110.8 . . ?
C13B C16B H16A 110.8 . . ?
O4 C16B H16B 110.8 . . ?
C13B C16B H16B 110.8 . . ?
H16A C16B H16B 108.9 . . ?
C9B N2B C13B 108(3) . . ?
C9B N2B C15B 109(3) . . ?
C13B N2B C15B 114.8(18) . . ?
C9B N2B Co1 110(2) . . ?
C13B N2B Co1 110.8(10) . . ?
C15B N2B Co1 105.0(11) . . ?
N2A C9A C10A 111(4) . . ?
N2A C9A H9A1 109.4 . . ?
C10A C9A H9A1 109.4 . . ?
N2A C9A H9A2 109.4 . . ?
C10A C9A H9A2 109.4 . . ?
H9A1 C9A H9A2 108.0 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C12A C11A C10A 111(2) . . ?
C12A C11A H11C 109.5 . . ?
C10A C11A H11C 109.5 . . ?
C12A C11A H11D 109.5 . . ?
C10A C11A H11D 109.5 . . ?
H11C C11A H11D 108.1 . . ?
C11A C10A C9A 106(3) . . ?
C11A C10A H10C 110.5 . . ?
C9A C10A H10C 110.5 . . ?
C11A C10A H10D 110.5 . . ?
C9A C10A H10D 110.5 . . ?
H10C C10A H10D 108.7 . . ?
N2A C13A C16A 111.4(17) . . ?
N2A C13A H13C 109.3 . . ?
C16A C13A H13C 109.3 . . ?
N2A C13A H13D 109.3 . . ?
C16A C13A H13D 109.3 . . ?
H13C C13A H13D 108.0 . . ?
O5 C14A C15A 108.2(13) . . ?
O5 C14A H14C 110.1 . . ?
C15A C14A H14C 110.1 . . ?
O5 C14A H14D 110.1 . . ?
C15A C14A H14D 110.1 . . ?
H14C C14A H14D 108.4 . . ?
N2A C15A C14A 110.6(12) . . ?
N2A C15A H15C 109.5 . . ?
C14A C15A H15C 109.5 . . ?
N2A C15A H15D 109.5 . . ?
C14A C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
O4 C16A C13A 112.2(13) . . ?
O4 C16A H16C 109.2 . . ?
C13A C16A H16C 109.2 . . ?
O4 C16A H16D 109.2 . . ?
C13A C16A H16D 109.2 . . ?
H16C C16A H16D 107.9 . . ?
C13A N2A C15A 108.2(16) . . ?
C13A N2A C9A 120(2) . . ?
C15A N2A C9A 110(2) . . ?
C13A N2A Co1 96.6(10) . . ?
C15A N2A Co1 107.3(11) . . ?
C9A N2A Co1 113.4(16) . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O8 Dy1 O5 84.7(2) . . ?
O8 Dy1 O10 154.64(19) . . ?
O5 Dy1 O10 103.0(2) . . ?
O8 Dy1 O9 79.5(2) . 2_655 ?
O5 Dy1 O9 153.8(2) . 2_655 ?
O10 Dy1 O9 83.9(2) . 2_655 ?
O8 Dy1 O12 81.4(2) . . ?
O5 Dy1 O12 78.82(19) . . ?
O10 Dy1 O12 76.6(2) . . ?
O9 Dy1 O12 78.29(18) 2_655 . ?
O8 Dy1 O3 104.16(18) . 2_655 ?
O5 Dy1 O3 130.57(19) . 2_655 ?
O10 Dy1 O3 89.3(2) . 2_655 ?
O9 Dy1 O3 74.03(17) 2_655 2_655 ?
O12 Dy1 O3 150.08(19) . 2_655 ?
O8 Dy1 O4 126.90(18) . . ?
O5 Dy1 O4 65.2(2) . . ?
O10 Dy1 O4 77.55(17) . . ?
O9 Dy1 O4 140.7(2) 2_655 . ?
O12 Dy1 O4 128.81(18) . . ?
O3 Dy1 O4 71.46(18) 2_655 . ?
O8 Dy1 O3 71.98(17) . . ?
O5 Dy1 O3 80.30(19) . . ?
O10 Dy1 O3 132.81(18) . . ?
O9 Dy1 O3 113.76(18) 2_655 . ?
O12 Dy1 O3 147.4(2) . . ?
O3 Dy1 O3 58.1(2) 2_655 . ?
O4 Dy1 O3 61.02(14) . . ?
O8 Dy1 Co1 95.00(14) . . ?
O5 Dy1 Co1 33.62(14) . . ?
O10 Dy1 Co1 104.75(14) . . ?
O9 Dy1 Co1 167.70(13) 2_655 . ?
O12 Dy1 Co1 111.97(14) . . ?
O3 Dy1 Co1 96.99(13) 2_655 . ?
O4 Dy1 Co1 37.37(15) . . ?
O3 Dy1 Co1 53.94(12) . . ?
O8 Dy1 Co2 109.31(14) . . ?
O5 Dy1 Co2 92.64(14) . . ?
O10 Dy1 Co2 94.61(14) . . ?
O9 Dy1 Co2 112.20(12) 2_655 . ?
O12 Dy1 Co2 165.82(14) . . ?
O3 Dy1 Co2 38.20(12) 2_655 . ?
O4 Dy1 Co2 37.23(12) . . ?
O3 Dy1 Co2 38.46(11) . . ?
Co1 Dy1 Co2 59.04(3) . . ?
O8 Dy1 Dy1 62.91(13) . 2_655 ?
O5 Dy1 Dy1 115.80(14) . 2_655 ?
O10 Dy1 Dy1 130.29(15) . 2_655 ?
O9 Dy1 Dy1 74.92(13) 2_655 2_655 ?
O12 Dy1 Dy1 138.39(14) . 2_655 ?
O3 Dy1 Dy1 41.96(12) 2_655 2_655 ?
O4 Dy1 Dy1 91.25(10) . 2_655 ?
O3 Dy1 Dy1 38.84(12) . 2_655 ?
Co1 Dy1 Dy1 92.78(3) . 2_655 ?
Co2 Dy1 Dy1 55.64(2) . 2_655 ?
O6 Co2 O6 98.1(4) 2_655 . ?
O6 Co2 O4 95.6(3) 2_655 . ?
O6 Co2 O4 95.5(3) . . ?
O6 Co2 O4 95.5(3) 2_655 2_655 ?
O6 Co2 O4 95.6(3) . 2_655 ?
O4 Co2 O4 163.0(3) . 2_655 ?
O6 Co2 O3 165.0(2) 2_655 . ?
O6 Co2 O3 95.9(2) . . ?
O4 Co2 O3 77.5(2) . . ?
O4 Co2 O3 88.5(2) 2_655 . ?
O6 Co2 O3 95.9(2) 2_655 2_655 ?
O6 Co2 O3 165.0(2) . 2_655 ?
O4 Co2 O3 88.5(2) . 2_655 ?
O4 Co2 O3 77.5(2) 2_655 2_655 ?
O3 Co2 O3 70.8(3) . 2_655 ?
O6 Co2 Dy1 115.77(19) 2_655 . ?
O6 Co2 Dy1 130.4(2) . . ?
O4 Co2 Dy1 48.51(13) . . ?
O4 Co2 Dy1 114.73(14) 2_655 . ?
O3 Co2 Dy1 49.85(14) . . ?
O3 Co2 Dy1 45.46(15) 2_655 . ?
O6 Co2 Dy1 130.4(2) 2_655 2_655 ?
O6 Co2 Dy1 115.77(19) . 2_655 ?
O4 Co2 Dy1 114.73(14) . 2_655 ?
O4 Co2 Dy1 48.51(13) 2_655 2_655 ?
O3 Co2 Dy1 45.47(15) . 2_655 ?
O3 Co2 Dy1 49.85(14) 2_655 2_655 ?
Dy1 Co2 Dy1 68.73(4) . 2_655 ?
O5 Co1 O1 92.1(3) . . ?
O5 Co1 N1 91.4(3) . . ?
O1 Co1 N1 91.8(3) . . ?
O5 Co1 O7 177.1(2) . . ?
O1 Co1 O7 88.3(3) . . ?
N1 Co1 O7 91.5(3) . . ?
O5 Co1 N2B 91.0(6) . . ?
O1 Co1 N2B 98.1(6) . . ?
N1 Co1 N2B 169.7(6) . . ?
O7 Co1 N2B 86.1(6) . . ?
O5 Co1 O4 84.6(3) . . ?
O1 Co1 O4 175.2(2) . . ?
N1 Co1 O4 91.8(3) . . ?
O7 Co1 O4 94.8(3) . . ?
N2B Co1 O4 78.5(5) . . ?
O5 Co1 N2A 79.8(5) . . ?
O1 Co1 N2A 80.1(5) . . ?
N1 Co1 N2A 167.7(6) . . ?
O7 Co1 N2A 97.4(6) . . ?
O4 Co1 N2A 95.9(5) . . ?
O5 Co1 Dy1 42.79(18) . . ?
O1 Co1 Dy1 128.40(19) . . ?
N1 Co1 Dy1 70.8(2) . . ?
O7 Co1 Dy1 138.2(2) . . ?
N2B Co1 Dy1 104.7(6) . . ?
O4 Co1 Dy1 50.18(14) . . ?
N2A Co1 Dy1 107.2(4) . . ?
C16A O4 Co1 96.2(8) . . ?
C16B O4 Co1 119.6(8) . . ?
C16A O4 Co2 131.3(8) . . ?
C16B O4 Co2 112.8(9) . . ?
Co1 O4 Co2 108.5(2) . . ?
C16A O4 Dy1 126.6(8) . . ?
C16B O4 Dy1 125.0(9) . . ?
Co1 O4 Dy1 92.5(2) . . ?
Co2 O4 Dy1 94.26(18) . . ?
C28 O9 Dy1 125.4(6) . 2_655 ?
N1 O3 Co2 111.6(4) . . ?
N1 O3 Dy1 142.7(4) . 2_655 ?
Co2 O3 Dy1 96.3(2) . 2_655 ?
N1 O3 Dy1 104.0(4) . . ?
Co2 O3 Dy1 91.69(19) . . ?
Dy1 O3 Dy1 99.2(2) 2_655 . ?
C28 O8 Dy1 147.3(5) . . ?
C22 O10 Dy1 138.3(7) . . ?
C33 O12 Dy1 127.9(5) . . ?
C33 O12 H13 116.0 . . ?
Dy1 O12 H13 116.0 . . ?
C14B O5 Co1 104.0(8) . . ?
C14A O5 Co1 114.7(8) . . ?
C14B O5 Dy1 129.2(9) . . ?
C14A O5 Dy1 140.1(8) . . ?
Co1 O5 Dy1 103.6(3) . . ?
C17 O6 Co2 131.7(7) . . ?
C17 O7 Co1 130.3(7) . . ?
C1 O1 Co1 127.1(6) . . ?
C2 O2 C8 116.3(9) . . ?
C7 N1 O3 119.0(6) . . ?
C7 N1 Co1 128.7(7) . . ?
O3 N1 Co1 112.3(5) . . ?
O9 C28 O8 123.5(8) . . ?
O9 C28 C29 120.1(9) . . ?
O8 C28 C29 116.4(7) . . ?
O6 C17 O7 126.5(9) . . ?
O6 C17 C18A 114.5(14) . . ?
O7 C17 C18A 118.6(14) . . ?
O6 C17 C18B 128(2) . . ?
O7 C17 C18B 105(2) . . ?
N1 C7 C6 123.6(8) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
O1 C1 C6 124.7(9) . . ?
O1 C1 C2 118.4(8) . . ?
C6 C1 C2 116.9(9) . . ?
C5 C6 C1 120.2(10) . . ?
C5 C6 C7 118.8(8) . . ?
C1 C6 C7 120.8(8) . . ?
C3 C2 O2 125.1(10) . . ?
C3 C2 C1 121.6(9) . . ?
O2 C2 C1 113.3(9) . . ?
O11 C22 O10 123.3(10) . . ?
O11 C22 C23A 115.2(9) . . ?
O10 C22 C23A 121.4(10) . . ?
O11 C22 C23B 126.0(15) . . ?
O10 C22 C23B 110.3(15) . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C32 C29 C31 110.8(10) . . ?
C32 C29 C28 111.3(8) . . ?
C31 C29 C28 108.2(9) . . ?
C32 C29 C30 112.4(11) . . ?
C31 C29 C30 106.5(10) . . ?
C28 C29 C30 107.4(8) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.3(11) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O12 C33 H33A 109.5 . . ?
O12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18A C19A 109.1(10) . . ?
C17 C18A C21A 110.2(13) . . ?
C19A C18A C21A 110.5(10) . . ?
C17 C18A C20A 108.3(12) . . ?
C19A C18A C20A 110.5(10) . . ?
C21A C18A C20A 108.2(9) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C18B C21B 108.4(16) . . ?
C20B C18B C19B 108.1(16) . . ?
C21B C18B C19B 108.8(16) . . ?
C20B C18B C17 110(3) . . ?
C21B C18B C17 106(3) . . ?
C19B C18B C17 115(3) . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

_refine_diff_density_max         1.313
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.111



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

data_Complex5
_database_code_depnum_ccdc_archive 'CCDC 2090140'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-07-21 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         'C64 H110 Co3 Ho2 N4 O24'
_chemical_formula_sum            'C64 H110 Co3 Ho2 N4 O24'
_chemical_formula_weight         1826.20

# start Validation Reply Form
_vrf_PLAT234_Complex5            
;
PROBLEM: Large Hirshfeld Difference C18A     --C20A     .       0.29 Ang.
RESPONSE: This is due to disorder of t-butyl group.
;
_vrf_PLAT910_Complex5            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
          Most of those missing strong reflections appeared to be very 
          strong and were treated as overflows.
;
# end Validation Reply Form

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

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

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

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

_cell_length_a                   24.397(5)
_cell_length_b                   17.486(3)
_cell_length_c                   18.601(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.139(7)
_cell_angle_gamma                90
_cell_volume                     7811(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43443
_cell_measurement_theta_min      2.980
_cell_measurement_theta_max      2.980

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             3716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43443
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_full        25.102
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6908
_reflns_number_gt                4149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+57.7716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     514
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23B C 0.4538(13) 0.7309(18) 0.5473(16) 0.085(4) Uani 0.282(13) 1 d D . P A 2
C26B C 0.4917(15) 0.680(2) 0.6030(19) 0.111(3) Uani 0.282(13) 1 d D . P A 2
H26A H 0.4687 0.6441 0.6253 0.167 Uiso 0.282(13) 1 calc R U P A 2
H26B H 0.5173 0.6512 0.5780 0.167 Uiso 0.282(13) 1 calc R U P A 2
H26C H 0.5131 0.7120 0.6410 0.167 Uiso 0.282(13) 1 calc R U P A 2
C24B C 0.417(2) 0.676(3) 0.495(2) 0.111(3) Uani 0.282(13) 1 d D . P A 2
H24A H 0.3960 0.6425 0.5225 0.167 Uiso 0.282(13) 1 calc R U P A 2
H24B H 0.3906 0.7057 0.4593 0.167 Uiso 0.282(13) 1 calc R U P A 2
H24C H 0.4403 0.6448 0.4684 0.167 Uiso 0.282(13) 1 calc R U P A 2
C25B C 0.4139(18) 0.773(2) 0.591(2) 0.111(3) Uani 0.282(13) 1 d D . P A 2
H25A H 0.3921 0.7351 0.6123 0.167 Uiso 0.282(13) 1 calc R U P A 2
H25B H 0.4357 0.8038 0.6293 0.167 Uiso 0.282(13) 1 calc R U P A 2
H25C H 0.3888 0.8060 0.5574 0.167 Uiso 0.282(13) 1 calc R U P A 2
C23A C 0.4493(6) 0.7501(8) 0.5541(7) 0.085(4) Uani 0.718(13) 1 d D . P A 1
C24A C 0.4292(9) 0.6741(9) 0.5207(9) 0.111(3) Uani 0.718(13) 1 d D . P A 1
H24D H 0.4033 0.6510 0.5492 0.167 Uiso 0.718(13) 1 calc R U P A 1
H24E H 0.4102 0.6820 0.4703 0.167 Uiso 0.718(13) 1 calc R U P A 1
H24F H 0.4611 0.6400 0.5210 0.167 Uiso 0.718(13) 1 calc R U P A 1
C25A C 0.4756(7) 0.7400(10) 0.6340(7) 0.111(3) Uani 0.718(13) 1 d D . P A 1
H25D H 0.4487 0.7158 0.6603 0.167 Uiso 0.718(13) 1 calc R U P A 1
H25E H 0.5088 0.7077 0.6376 0.167 Uiso 0.718(13) 1 calc R U P A 1
H25F H 0.4862 0.7902 0.6557 0.167 Uiso 0.718(13) 1 calc R U P A 1
C26A C 0.4004(7) 0.8057(9) 0.5482(9) 0.111(3) Uani 0.718(13) 1 d D . P A 1
H26D H 0.3724 0.7851 0.5748 0.167 Uiso 0.718(13) 1 calc R U P A 1
H26E H 0.4136 0.8552 0.5692 0.167 Uiso 0.718(13) 1 calc R U P A 1
H26F H 0.3837 0.8126 0.4967 0.167 Uiso 0.718(13) 1 calc R U P A 1
C12B C 0.7761(13) 0.4240(15) 0.5424(15) 0.149(9) Uani 0.533(11) 1 d D . P B 2
H12A H 0.8088 0.3956 0.5331 0.224 Uiso 0.533(11) 1 calc R U P B 2
H12B H 0.7851 0.4500 0.5897 0.224 Uiso 0.533(11) 1 calc R U P B 2
H12C H 0.7451 0.3886 0.5430 0.224 Uiso 0.533(11) 1 calc R U P B 2
C11B C 0.7606(13) 0.4797(16) 0.486(2) 0.111(13) Uani 0.467(11) 1 d D U P B 2
H11A H 0.7529 0.4527 0.4384 0.133 Uiso 0.467(11) 1 calc R U P B 2
H11B H 0.7928 0.5139 0.4850 0.133 Uiso 0.467(11) 1 calc R U P B 2
C10B C 0.7105(12) 0.5286(14) 0.4926(14) 0.070(8) Uani 0.467(11) 1 d D . P B 2
H10A H 0.6789 0.4947 0.4973 0.085 Uiso 0.467(11) 1 calc R U P B 2
H10B H 0.7192 0.5594 0.5378 0.085 Uiso 0.467(11) 1 calc R U P B 2
C9B C 0.693(2) 0.582(3) 0.429(2) 0.066(12) Uani 0.467(11) 1 d D U P B 2
H9B1 H 0.7248 0.6161 0.4258 0.079 Uiso 0.467(11) 1 calc R U P B 2
H9B2 H 0.6870 0.5502 0.3838 0.079 Uiso 0.467(11) 1 calc R U P B 2
C13B C 0.5964(8) 0.5764(10) 0.4306(9) 0.054(6) Uani 0.467(11) 1 d . . P B 2
H13A H 0.5982 0.5582 0.4814 0.064 Uiso 0.467(11) 1 calc R U P B 2
H13B H 0.6000 0.5315 0.3994 0.064 Uiso 0.467(11) 1 calc R U P B 2
C14B C 0.6548(10) 0.7679(13) 0.4542(9) 0.052(4) Uani 0.467(11) 1 d D . P B 2
H14A H 0.6463 0.8084 0.4878 0.062 Uiso 0.467(11) 1 calc R U P B 2
H14B H 0.6945 0.7732 0.4500 0.062 Uiso 0.467(11) 1 calc R U P B 2
C15B C 0.6469(10) 0.6912(10) 0.4881(10) 0.052(6) Uani 0.467(11) 1 d . . P B 2
H15A H 0.6125 0.6914 0.5095 0.062 Uiso 0.467(11) 1 calc R U P B 2
H15B H 0.6788 0.6799 0.5274 0.062 Uiso 0.467(11) 1 calc R U P B 2
C16B C 0.5402(10) 0.6158(14) 0.4043(12) 0.052(4) Uani 0.467(11) 1 d D . P B 2
H16A H 0.5118 0.5779 0.3830 0.062 Uiso 0.467(11) 1 calc R U P B 2
H16B H 0.5272 0.6419 0.4454 0.062 Uiso 0.467(11) 1 calc R U P B 2
N2B N 0.6427(11) 0.6303(15) 0.4275(15) 0.049(6) Uani 0.467(11) 1 d . . P B 2
C9A C 0.6997(18) 0.595(2) 0.4416(15) 0.056(10) Uani 0.533(11) 1 d D U P B 1
H9A1 H 0.7295 0.6068 0.4134 0.067 Uiso 0.533(11) 1 calc R U P B 1
H9A2 H 0.6778 0.5522 0.4162 0.067 Uiso 0.533(11) 1 calc R U P B 1
C12A C 0.7350(16) 0.4327(19) 0.491(2) 0.149(9) Uani 0.467(11) 1 d D . P B 1
H12D H 0.7597 0.3890 0.4882 0.224 Uiso 0.467(11) 1 calc R U P B 1
H12E H 0.7120 0.4224 0.5284 0.224 Uiso 0.467(11) 1 calc R U P B 1
H12F H 0.7110 0.4407 0.4439 0.224 Uiso 0.467(11) 1 calc R U P B 1
C11A C 0.7678(13) 0.4998(15) 0.511(2) 0.108(11) Uani 0.533(11) 1 d D U P B 1
H11C H 0.7913 0.5108 0.4741 0.130 Uiso 0.533(11) 1 calc R U P B 1
H11D H 0.7924 0.4924 0.5590 0.130 Uiso 0.533(11) 1 calc R U P B 1
C10A C 0.7278(11) 0.5654(13) 0.5153(12) 0.078(7) Uani 0.533(11) 1 d D . P B 1
H10C H 0.6989 0.5482 0.5428 0.093 Uiso 0.533(11) 1 calc R U P B 1
H10D H 0.7485 0.6079 0.5429 0.093 Uiso 0.533(11) 1 calc R U P B 1
C13A C 0.6143(10) 0.6518(14) 0.4676(11) 0.075(6) Uani 0.533(11) 1 d . . P B 1
H13C H 0.6049 0.7019 0.4871 0.090 Uiso 0.533(11) 1 calc R U P B 1
H13D H 0.6219 0.6155 0.5090 0.090 Uiso 0.533(11) 1 calc R U P B 1
C14A C 0.6698(8) 0.8010(13) 0.4395(10) 0.078(7) Uani 0.533(11) 1 d D . P B 1
H14C H 0.6576 0.8307 0.4792 0.094 Uiso 0.533(11) 1 calc R U P B 1
H14D H 0.6966 0.8324 0.4180 0.094 Uiso 0.533(11) 1 calc R U P B 1
C15A C 0.6978(9) 0.7248(11) 0.4702(9) 0.069(6) Uani 0.533(11) 1 d . . P B 1
H15C H 0.7359 0.7214 0.4591 0.082 Uiso 0.533(11) 1 calc R U P B 1
H15D H 0.7003 0.7230 0.5238 0.082 Uiso 0.533(11) 1 calc R U P B 1
C16A C 0.5651(8) 0.6235(12) 0.4136(10) 0.052(4) Uani 0.533(11) 1 d D . P B 1
H16C H 0.5735 0.5714 0.3979 0.062 Uiso 0.533(11) 1 calc R U P B 1
H16D H 0.5326 0.6197 0.4387 0.062 Uiso 0.533(11) 1 calc R U P B 1
N2A N 0.6637(11) 0.6600(15) 0.4358(15) 0.061(7) Uani 0.533(11) 1 d . . P B 1
C20A C 0.6791(8) 0.4778(9) 0.2220(10) 0.141(5) Uani 0.739(12) 1 d D . P C 1
H20A H 0.6899 0.4288 0.2030 0.211 Uiso 0.739(12) 1 calc R U P C 1
H20B H 0.6962 0.4826 0.2736 0.211 Uiso 0.739(12) 1 calc R U P C 1
H20C H 0.6920 0.5198 0.1942 0.211 Uiso 0.739(12) 1 calc R U P C 1
C20B C 0.673(2) 0.526(2) 0.162(3) 0.141(5) Uani 0.261(12) 1 d D . P C 2
H20D H 0.6904 0.4841 0.1388 0.211 Uiso 0.261(12) 1 calc R U P C 2
H20E H 0.7012 0.5547 0.1942 0.211 Uiso 0.261(12) 1 calc R U P C 2
H20F H 0.6529 0.5595 0.1241 0.211 Uiso 0.261(12) 1 calc R U P C 2
Ho1 Ho 0.52940(2) 0.81254(2) 0.35129(2) 0.05862(17) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.65368(9) 0.2500 0.0631(5) Uani 1 2 d S T P B .
Co1 Co 0.62715(6) 0.68947(7) 0.33328(6) 0.0680(4) Uani 1 1 d . . . . .
O4 O 0.5499(3) 0.6710(3) 0.3492(3) 0.0592(17) Uani 1 1 d D . . . .
O9 O 0.5454(3) 0.8976(3) 0.1624(3) 0.0642(17) Uani 1 1 d . . . . .
O3 O 0.5444(3) 0.7517(3) 0.2315(3) 0.0597(16) Uani 1 1 d . . . . .
O8 O 0.5596(3) 0.9041(3) 0.2835(3) 0.0637(17) Uani 1 1 d . . . . .
O10 O 0.4921(3) 0.7674(3) 0.4472(3) 0.0701(18) Uani 1 1 d . . . . .
O12 O 0.5594(3) 0.9017(3) 0.4442(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.5744 0.8806 0.4906 0.089 Uiso 1 1 calc R U . . .
O5 O 0.6215(3) 0.7817(3) 0.3831(3) 0.075(2) Uani 1 1 d D . . . .
O6 O 0.5508(4) 0.5784(4) 0.2135(4) 0.082(2) Uani 1 1 d . . . . .
O7 O 0.6334(3) 0.5935(4) 0.2867(4) 0.079(2) Uani 1 1 d . . . . .
O1 O 0.7015(3) 0.7092(4) 0.3262(3) 0.0727(19) Uani 1 1 d . . . . .
O2 O 0.8086(3) 0.7073(4) 0.3403(4) 0.083(2) Uani 1 1 d . . . . .
N1 N 0.6013(4) 0.7373(4) 0.2430(4) 0.059(2) Uani 1 1 d . . . . .
O11 O 0.5163(4) 0.8409(4) 0.5448(4) 0.106(3) Uani 1 1 d . . . . .
C28 C 0.5707(4) 0.9227(5) 0.2225(6) 0.065(3) Uani 1 1 d . . . . .
C17 C 0.5992(8) 0.5579(6) 0.2380(7) 0.088(4) Uani 1 1 d . . . . .
C7 C 0.6280(5) 0.7542(5) 0.1925(5) 0.066(3) Uani 1 1 d . . . . .
H7 H 0.6078 0.7734 0.1478 0.080 Uiso 1 1 calc R U . . .
C1 C 0.7203(5) 0.7251(5) 0.2673(6) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.6876(5) 0.7455(5) 0.1999(5) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.7786(5) 0.7251(6) 0.2725(6) 0.076(3) Uani 1 1 d . . . . .
C22 C 0.4890(5) 0.7870(6) 0.5121(6) 0.076(3) Uani 1 1 d D . . . .
C5 C 0.7126(6) 0.7636(7) 0.1407(6) 0.092(4) Uani 1 1 d . . . . .
H5 H 0.6904 0.7782 0.0956 0.111 Uiso 1 1 calc R U . . .
C29 C 0.6174(5) 0.9816(6) 0.2224(6) 0.086(3) Uani 1 1 d . . . . .
C8 C 0.8668(5) 0.7194(6) 0.3524(6) 0.098(4) Uani 1 1 d . . . . .
H8A H 0.8831 0.6913 0.3158 0.147 Uiso 1 1 calc R U . . .
H8B H 0.8832 0.7011 0.4013 0.147 Uiso 1 1 calc R U . . .
H8C H 0.8745 0.7741 0.3487 0.147 Uiso 1 1 calc R U . . .
C3 C 0.8019(5) 0.7421(6) 0.2144(7) 0.089(3) Uani 1 1 d . . . . .
H3 H 0.8413 0.7417 0.2191 0.107 Uiso 1 1 calc R U . . .
C4 C 0.7694(6) 0.7604(8) 0.1470(7) 0.114(5) Uani 1 1 d . . . . .
H4 H 0.7865 0.7705 0.1059 0.137 Uiso 1 1 calc R U . . .
C33 C 0.5584(5) 0.9834(6) 0.4407(6) 0.093(4) Uani 1 1 d . . . . .
H33A H 0.5862 1.0012 0.4124 0.139 Uiso 1 1 calc R U . . .
H33B H 0.5669 1.0045 0.4902 0.139 Uiso 1 1 calc R U . . .
H33C H 0.5213 1.0005 0.4170 0.139 Uiso 1 1 calc R U . . .
C32 C 0.6279(6) 0.9965(8) 0.1474(7) 0.123(5) Uani 1 1 d . . . . .
H32A H 0.5938 1.0163 0.1172 0.185 Uiso 1 1 calc R U . . .
H32B H 0.6389 0.9488 0.1262 0.185 Uiso 1 1 calc R U . . .
H32C H 0.6578 1.0343 0.1493 0.185 Uiso 1 1 calc R U . . .
C31 C 0.6004(7) 1.0540(6) 0.2577(8) 0.139(6) Uani 1 1 d . . . . .
H31A H 0.6302 1.0921 0.2605 0.208 Uiso 1 1 calc R U . . .
H31B H 0.5939 1.0423 0.3070 0.208 Uiso 1 1 calc R U . . .
H31C H 0.5662 1.0744 0.2284 0.208 Uiso 1 1 calc R U . . .
C30 C 0.6691(5) 0.9504(8) 0.2738(9) 0.144(6) Uani 1 1 d . . . . .
H30A H 0.6823 0.9041 0.2525 0.216 Uiso 1 1 calc R U . . .
H30B H 0.6593 0.9380 0.3213 0.216 Uiso 1 1 calc R U . . .
H30C H 0.6986 0.9891 0.2802 0.216 Uiso 1 1 calc R U . . .
C18A C 0.6158(7) 0.4814(9) 0.2145(9) 0.108(6) Uani 0.739(12) 1 d D . P C 1
C19A C 0.5955(9) 0.4205(8) 0.2624(9) 0.141(5) Uani 0.739(12) 1 d D . P C 1
H19A H 0.6062 0.3698 0.2472 0.211 Uiso 0.739(12) 1 calc R U P C 1
H19B H 0.6123 0.4293 0.3135 0.211 Uiso 0.739(12) 1 calc R U P C 1
H19C H 0.5548 0.4233 0.2571 0.211 Uiso 0.739(12) 1 calc R U P C 1
C21A C 0.5902(8) 0.4689(10) 0.1345(9) 0.141(5) Uani 0.739(12) 1 d D . P C 1
H21A H 0.6011 0.4184 0.1189 0.211 Uiso 0.739(12) 1 calc R U P C 1
H21B H 0.5496 0.4717 0.1286 0.211 Uiso 0.739(12) 1 calc R U P C 1
H21C H 0.6036 0.5085 0.1046 0.211 Uiso 0.739(12) 1 calc R U P C 1
C18B C 0.6316(19) 0.492(2) 0.206(2) 0.108(6) Uani 0.261(12) 1 d D . P C 2
C21B C 0.588(2) 0.444(3) 0.157(3) 0.141(5) Uani 0.261(12) 1 d D . P C 2
H21D H 0.5620 0.4221 0.1853 0.211 Uiso 0.261(12) 1 calc R U P C 2
H21E H 0.5683 0.4757 0.1175 0.211 Uiso 0.261(12) 1 calc R U P C 2
H21F H 0.6072 0.4020 0.1353 0.211 Uiso 0.261(12) 1 calc R U P C 2
C19B C 0.663(3) 0.442(2) 0.267(2) 0.141(5) Uani 0.261(12) 1 d D . P C 2
H19D H 0.6368 0.4203 0.2959 0.211 Uiso 0.261(12) 1 calc R U P C 2
H19E H 0.6821 0.4006 0.2460 0.211 Uiso 0.261(12) 1 calc R U P C 2
H19F H 0.6907 0.4732 0.2991 0.211 Uiso 0.261(12) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23B C22 1.52(2) . ?
C23B C24B 1.546(17) . ?
C23B C26B 1.546(16) . ?
C23B C25B 1.551(16) . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C23A C22 1.493(16) . ?
C23A C24A 1.512(14) . ?
C23A C25A 1.521(13) . ?
C23A C26A 1.529(14) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C12B C11B 1.43(3) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C11B C10B 1.514(18) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C10B C9B 1.507(17) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C9B N2B 1.49(5) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C13B N2B 1.48(3) . ?
C13B C16B 1.54(3) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B O5 1.445(15) . ?
C14B C15B 1.51(3) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C15B N2B 1.54(4) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B O4 1.456(15) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
N2B Co1 2.01(3) . ?
C9A N2A 1.43(5) . ?
C9A C10A 1.512(17) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C12A C11A 1.43(3) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A C10A 1.515(17) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C13A N2A 1.44(4) . ?
C13A C16A 1.51(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A O5 1.473(15) . ?
C14A C15A 1.56(3) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A N2A 1.48(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A O4 1.450(13) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
N2A Co1 2.02(3) . ?
C20A C18A 1.529(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B C18B 1.524(17) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
Ho1 O8 2.241(7) . ?
Ho1 O10 2.282(7) . ?
Ho1 O5 2.284(6) . ?
Ho1 O9 2.333(6) 2_655 ?
Ho1 O12 2.347(6) . ?
Ho1 O3 2.403(6) 2_655 ?
Ho1 O4 2.527(5) . ?
Ho1 O3 2.553(6) . ?
Ho1 Co1 3.2729(14) . ?
Ho1 Co2 3.3623(14) . ?
Ho1 Ho1 3.7887(10) 2_655 ?
Co2 O6 2.006(8) 2_655 ?
Co2 O6 2.007(8) . ?
Co2 O4 2.047(5) . ?
Co2 O4 2.047(5) 2_655 ?
Co2 O3 2.089(6) . ?
Co2 O3 2.089(6) 2_655 ?
Co2 Ho1 3.3624(14) 2_655 ?
Co1 O1 1.872(7) . ?
Co1 O5 1.877(6) . ?
Co1 N1 1.882(7) . ?
Co1 O7 1.907(7) . ?
Co1 O4 1.985(7) . ?
O9 C28 1.258(10) . ?
O9 Ho1 2.332(6) 2_655 ?
O3 N1 1.388(9) . ?
O3 Ho1 2.403(6) 2_655 ?
O8 C28 1.254(11) . ?
O10 C22 1.270(11) . ?
O12 C33 1.430(11) . ?
O12 H13 0.9500 . ?
O6 C17 1.242(15) . ?
O7 C17 1.279(15) . ?
O1 C1 1.291(11) . ?
O2 C2 1.377(11) . ?
O2 C8 1.415(13) . ?
N1 C7 1.268(11) . ?
O11 C22 1.249(12) . ?
C28 C29 1.536(14) . ?
C17 C18A 1.486(19) . ?
C17 C18B 1.57(4) . ?
C7 C6 1.444(14) . ?
C7 H7 0.9500 . ?
C1 C6 1.409(13) . ?
C1 C2 1.410(15) . ?
C6 C5 1.388(14) . ?
C2 C3 1.340(14) . ?
C5 C4 1.370(16) . ?
C5 H5 0.9500 . ?
C29 C32 1.485(15) . ?
C29 C31 1.518(15) . ?
C29 C30 1.542(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.397(15) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18A C21A 1.524(14) . ?
C18A C19A 1.526(14) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C18B C21B 1.527(17) . ?
C18B C19B 1.529(17) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C23B C24B 116(3) . . ?
C22 C23B C26B 110(3) . . ?
C24B C23B C26B 106.2(14) . . ?
C22 C23B C25B 112(3) . . ?
C24B C23B C25B 105.9(14) . . ?
C26B C23B C25B 106.3(14) . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
H26A C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C22 C23A C24A 111.0(13) . . ?
C22 C23A C25A 111.2(13) . . ?
C24A C23A C25A 110.5(10) . . ?
C22 C23A C26A 104.9(12) . . ?
C24A C23A C26A 109.7(11) . . ?
C25A C23A C26A 109.5(10) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C12B C11B C10B 116(3) . . ?
C12B C11B H11A 108.3 . . ?
C10B C11B H11A 108.3 . . ?
C12B C11B H11B 108.3 . . ?
C10B C11B H11B 108.3 . . ?
H11A C11B H11B 107.4 . . ?
C9B C10B C11B 114(3) . . ?
C9B C10B H10A 108.8 . . ?
C11B C10B H10A 108.8 . . ?
C9B C10B H10B 108.8 . . ?
C11B C10B H10B 108.8 . . ?
H10A C10B H10B 107.7 . . ?
N2B C9B C10B 119(4) . . ?
N2B C9B H9B1 107.6 . . ?
C10B C9B H9B1 107.6 . . ?
N2B C9B H9B2 107.6 . . ?
C10B C9B H9B2 107.6 . . ?
H9B1 C9B H9B2 107.1 . . ?
N2B C13B C16B 110.3(17) . . ?
N2B C13B H13A 109.6 . . ?
C16B C13B H13A 109.6 . . ?
N2B C13B H13B 109.6 . . ?
C16B C13B H13B 109.6 . . ?
H13A C13B H13B 108.1 . . ?
O5 C14B C15B 116.0(16) . . ?
O5 C14B H14A 108.3 . . ?
C15B C14B H14A 108.3 . . ?
O5 C14B H14B 108.3 . . ?
C15B C14B H14B 108.3 . . ?
H14A C14B H14B 107.4 . . ?
C14B C15B N2B 107.7(19) . . ?
C14B C15B H15A 110.2 . . ?
N2B C15B H15A 110.2 . . ?
C14B C15B H15B 110.2 . . ?
N2B C15B H15B 110.2 . . ?
H15A C15B H15B 108.5 . . ?
O4 C16B C13B 106.0(16) . . ?
O4 C16B H16A 110.5 . . ?
C13B C16B H16A 110.5 . . ?
O4 C16B H16B 110.5 . . ?
C13B C16B H16B 110.5 . . ?
H16A C16B H16B 108.7 . . ?
C13B N2B C9B 106(3) . . ?
C13B N2B C15B 111(2) . . ?
C9B N2B C15B 116(3) . . ?
C13B N2B Co1 109.5(15) . . ?
C9B N2B Co1 110(2) . . ?
C15B N2B Co1 105.1(16) . . ?
N2A C9A C10A 121(3) . . ?
N2A C9A H9A1 107.1 . . ?
C10A C9A H9A1 107.1 . . ?
N2A C9A H9A2 107.1 . . ?
C10A C9A H9A2 107.1 . . ?
H9A1 C9A H9A2 106.8 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C12A C11A C10A 107(3) . . ?
C12A C11A H11C 110.2 . . ?
C10A C11A H11C 110.2 . . ?
C12A C11A H11D 110.2 . . ?
C10A C11A H11D 110.2 . . ?
H11C C11A H11D 108.5 . . ?
C9A C10A C11A 114(3) . . ?
C9A C10A H10C 108.8 . . ?
C11A C10A H10C 108.8 . . ?
C9A C10A H10D 108.8 . . ?
C11A C10A H10D 108.8 . . ?
H10C C10A H10D 107.6 . . ?
N2A C13A C16A 113(2) . . ?
N2A C13A H13C 109.1 . . ?
C16A C13A H13C 109.1 . . ?
N2A C13A H13D 109.1 . . ?
C16A C13A H13D 109.1 . . ?
H13C C13A H13D 107.8 . . ?
O5 C14A C15A 107.9(14) . . ?
O5 C14A H14C 110.1 . . ?
C15A C14A H14C 110.1 . . ?
O5 C14A H14D 110.1 . . ?
C15A C14A H14D 110.1 . . ?
H14C C14A H14D 108.4 . . ?
N2A C15A C14A 108.6(16) . . ?
N2A C15A H15C 110.0 . . ?
C14A C15A H15C 110.0 . . ?
N2A C15A H15D 110.0 . . ?
C14A C15A H15D 110.0 . . ?
H15C C15A H15D 108.3 . . ?
O4 C16A C13A 114.9(15) . . ?
O4 C16A H16C 108.6 . . ?
C13A C16A H16C 108.6 . . ?
O4 C16A H16D 108.6 . . ?
C13A C16A H16D 108.6 . . ?
H16C C16A H16D 107.5 . . ?
C9A N2A C13A 116(3) . . ?
C9A N2A C15A 107(3) . . ?
C13A N2A C15A 110(2) . . ?
C9A N2A Co1 116(2) . . ?
C13A N2A Co1 98.7(16) . . ?
C15A N2A Co1 109.5(15) . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O8 Ho1 O10 154.5(2) . . ?
O8 Ho1 O5 84.8(2) . . ?
O10 Ho1 O5 103.0(2) . . ?
O8 Ho1 O9 79.1(2) . 2_655 ?
O10 Ho1 O9 83.9(2) . 2_655 ?
O5 Ho1 O9 153.3(2) . 2_655 ?
O8 Ho1 O12 81.3(2) . . ?
O10 Ho1 O12 76.7(2) . . ?
O5 Ho1 O12 78.5(2) . . ?
O9 Ho1 O12 78.1(2) 2_655 . ?
O8 Ho1 O3 103.8(2) . 2_655 ?
O10 Ho1 O3 89.5(2) . 2_655 ?
O5 Ho1 O3 130.8(2) . 2_655 ?
O9 Ho1 O3 74.23(19) 2_655 2_655 ?
O12 Ho1 O3 150.2(2) . 2_655 ?
O8 Ho1 O4 127.3(2) . . ?
O10 Ho1 O4 77.30(19) . . ?
O5 Ho1 O4 65.4(2) . . ?
O9 Ho1 O4 140.9(2) 2_655 . ?
O12 Ho1 O4 128.65(19) . . ?
O3 Ho1 O4 71.63(19) 2_655 . ?
O8 Ho1 O3 72.23(19) . . ?
O10 Ho1 O3 132.6(2) . . ?
O5 Ho1 O3 80.9(2) . . ?
O9 Ho1 O3 113.6(2) 2_655 . ?
O12 Ho1 O3 147.7(2) . . ?
O3 Ho1 O3 57.5(3) 2_655 . ?
O4 Ho1 O3 61.28(16) . . ?
O8 Ho1 Co1 95.42(16) . . ?
O10 Ho1 Co1 104.52(15) . . ?
O5 Ho1 Co1 33.92(15) . . ?
O9 Ho1 Co1 167.95(14) 2_655 . ?
O12 Ho1 Co1 111.92(15) . . ?
O3 Ho1 Co1 96.95(15) 2_655 . ?
O4 Ho1 Co1 37.31(15) . . ?
O3 Ho1 Co1 54.37(14) . . ?
O8 Ho1 Co2 109.51(15) . . ?
O10 Ho1 Co2 94.41(15) . . ?
O5 Ho1 Co2 93.03(15) . . ?
O9 Ho1 Co2 112.32(14) 2_655 . ?
O12 Ho1 Co2 165.81(15) . . ?
O3 Ho1 Co2 38.11(14) 2_655 . ?
O4 Ho1 Co2 37.39(12) . . ?
O3 Ho1 Co2 38.38(13) . . ?
Co1 Ho1 Co2 59.12(3) . . ?
O8 Ho1 Ho1 62.94(14) . 2_655 ?
O10 Ho1 Ho1 130.09(17) . 2_655 ?
O5 Ho1 Ho1 116.14(15) . 2_655 ?
O9 Ho1 Ho1 74.89(14) 2_655 2_655 ?
O12 Ho1 Ho1 138.34(15) . 2_655 ?
O3 Ho1 Ho1 41.62(14) 2_655 2_655 ?
O4 Ho1 Ho1 91.51(11) . 2_655 ?
O3 Ho1 Ho1 38.69(14) . 2_655 ?
Co1 Ho1 Ho1 93.06(3) . 2_655 ?
Co2 Ho1 Ho1 55.710(18) . 2_655 ?
O6 Co2 O6 98.0(4) 2_655 . ?
O6 Co2 O4 95.5(3) 2_655 . ?
O6 Co2 O4 95.6(3) . . ?
O6 Co2 O4 95.6(3) 2_655 2_655 ?
O6 Co2 O4 95.5(3) . 2_655 ?
O4 Co2 O4 163.0(3) . 2_655 ?
O6 Co2 O3 164.4(3) 2_655 . ?
O6 Co2 O3 96.5(3) . . ?
O4 Co2 O3 77.5(2) . . ?
O4 Co2 O3 88.5(2) 2_655 . ?
O6 Co2 O3 96.5(3) 2_655 2_655 ?
O6 Co2 O3 164.4(3) . 2_655 ?
O4 Co2 O3 88.5(2) . 2_655 ?
O4 Co2 O3 77.5(2) 2_655 2_655 ?
O3 Co2 O3 69.7(4) . 2_655 ?
O6 Co2 Ho1 115.8(2) 2_655 . ?
O6 Co2 Ho1 130.4(2) . . ?
O4 Co2 Ho1 48.58(14) . . ?
O4 Co2 Ho1 114.69(15) 2_655 . ?
O3 Co2 Ho1 49.34(16) . . ?
O3 Co2 Ho1 45.21(17) 2_655 . ?
O6 Co2 Ho1 130.4(2) 2_655 2_655 ?
O6 Co2 Ho1 115.8(2) . 2_655 ?
O4 Co2 Ho1 114.69(15) . 2_655 ?
O4 Co2 Ho1 48.58(14) 2_655 2_655 ?
O3 Co2 Ho1 45.21(17) . 2_655 ?
O3 Co2 Ho1 49.34(16) 2_655 2_655 ?
Ho1 Co2 Ho1 68.58(4) . 2_655 ?
O1 Co1 O5 91.9(3) . . ?
O1 Co1 N1 91.9(3) . . ?
O5 Co1 N1 90.9(3) . . ?
O1 Co1 O7 88.5(3) . . ?
O5 Co1 O7 177.5(3) . . ?
N1 Co1 O7 91.5(3) . . ?
O1 Co1 O4 175.3(2) . . ?
O5 Co1 O4 84.9(3) . . ?
N1 Co1 O4 91.6(3) . . ?
O7 Co1 O4 94.5(3) . . ?
O1 Co1 N2B 96.9(8) . . ?
O5 Co1 N2B 91.7(9) . . ?
N1 Co1 N2B 170.8(8) . . ?
O7 Co1 N2B 85.7(9) . . ?
O4 Co1 N2B 79.9(8) . . ?
O1 Co1 N2A 80.9(8) . . ?
O5 Co1 N2A 79.2(8) . . ?
N1 Co1 N2A 167.4(8) . . ?
O7 Co1 N2A 98.5(8) . . ?
O4 Co1 N2A 95.2(7) . . ?
O1 Co1 Ho1 128.1(2) . . ?
O5 Co1 Ho1 42.8(2) . . ?
N1 Co1 Ho1 70.3(3) . . ?
O7 Co1 Ho1 138.0(3) . . ?
O4 Co1 Ho1 50.51(14) . . ?
N2B Co1 Ho1 106.1(9) . . ?
N2A Co1 Ho1 106.2(8) . . ?
C16A O4 Co1 96.1(9) . . ?
C16B O4 Co1 119.3(10) . . ?
C16A O4 Co2 133.3(9) . . ?
C16B O4 Co2 113.1(10) . . ?
Co1 O4 Co2 108.6(2) . . ?
C16A O4 Ho1 124.7(11) . . ?
C16B O4 Ho1 125.5(12) . . ?
Co1 O4 Ho1 92.2(2) . . ?
Co2 O4 Ho1 94.03(19) . . ?
C28 O9 Ho1 124.9(6) . 2_655 ?
N1 O3 Co2 111.0(4) . . ?
N1 O3 Ho1 142.7(5) . 2_655 ?
Co2 O3 Ho1 96.7(3) . 2_655 ?
N1 O3 Ho1 103.6(4) . . ?
Co2 O3 Ho1 92.3(2) . . ?
Ho1 O3 Ho1 99.7(2) 2_655 . ?
C28 O8 Ho1 146.9(6) . . ?
C22 O10 Ho1 138.4(7) . . ?
C33 O12 Ho1 128.9(6) . . ?
C33 O12 H13 115.5 . . ?
Ho1 O12 H13 115.5 . . ?
C14B O5 Co1 103.3(10) . . ?
C14A O5 Co1 115.4(10) . . ?
C14B O5 Ho1 130.2(12) . . ?
C14A O5 Ho1 139.2(10) . . ?
Co1 O5 Ho1 103.3(3) . . ?
C17 O6 Co2 132.0(8) . . ?
C17 O7 Co1 130.9(8) . . ?
C1 O1 Co1 126.3(7) . . ?
C2 O2 C8 117.9(9) . . ?
C7 N1 O3 118.2(8) . . ?
C7 N1 Co1 128.9(8) . . ?
O3 N1 Co1 112.8(6) . . ?
O8 C28 O9 124.3(9) . . ?
O8 C28 C29 116.9(8) . . ?
O9 C28 C29 118.8(10) . . ?
O6 C17 O7 125.4(10) . . ?
O6 C17 C18A 116.2(15) . . ?
O7 C17 C18A 118.0(15) . . ?
O6 C17 C18B 126(2) . . ?
O7 C17 C18B 108(2) . . ?
N1 C7 C6 123.0(9) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
O1 C1 C6 125.4(11) . . ?
O1 C1 C2 116.6(9) . . ?
C6 C1 C2 118.0(10) . . ?
C5 C6 C1 120.3(11) . . ?
C5 C6 C7 118.5(10) . . ?
C1 C6 C7 121.0(10) . . ?
C3 C2 O2 123.9(12) . . ?
C3 C2 C1 120.7(11) . . ?
O2 C2 C1 115.5(10) . . ?
O11 C22 O10 123.4(11) . . ?
O11 C22 C23A 114.2(10) . . ?
O10 C22 C23A 122.3(11) . . ?
O11 C22 C23B 124.7(15) . . ?
O10 C22 C23B 111.5(16) . . ?
C4 C5 C6 120.2(11) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C32 C29 C31 111.4(10) . . ?
C32 C29 C28 111.7(9) . . ?
C31 C29 C28 107.4(10) . . ?
C32 C29 C30 112.8(12) . . ?
C31 C29 C30 106.4(11) . . ?
C28 C29 C30 106.7(9) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 121.4(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.4(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
O12 C33 H33A 109.5 . . ?
O12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18A C21A 109.4(14) . . ?
C17 C18A C19A 108.9(11) . . ?
C21A C18A C19A 110.5(11) . . ?
C17 C18A C20A 109.4(14) . . ?
C21A C18A C20A 108.4(10) . . ?
C19A C18A C20A 110.2(11) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C18B C21B 109.7(16) . . ?
C20B C18B C19B 109.2(16) . . ?
C21B C18B C19B 109.7(16) . . ?
C20B C18B C17 110(3) . . ?
C21B C18B C17 107(3) . . ?
C19B C18B C17 111(3) . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

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
C12B C11B C10B C9B -175(3) . . . . ?
C11B C10B C9B N2B 177(4) . . . . ?
O5 C14B C15B N2B 41(3) . . . . ?
N2B C13B C16B O4 32(2) . . . . ?
C16B C13B N2B C9B -161(2) . . . . ?
C16B C13B N2B C15B 73(2) . . . . ?
C16B C13B N2B Co1 -43(2) . . . . ?
C10B C9B N2B C13B -59(5) . . . . ?
C10B C9B N2B C15B 65(5) . . . . ?
C10B C9B N2B Co1 -176(3) . . . . ?
C14B C15B N2B C13B -135(2) . . . . ?
C14B C15B N2B C9B 105(3) . . . . ?
C14B C15B N2B Co1 -16(2) . . . . ?
N2A C9A C10A C11A -176(3) . . . . ?
C12A C11A C10A C9A -76(4) . . . . ?
O5 C14A C15A N2A -4(2) . . . . ?
N2A C13A C16A O4 -58(3) . . . . ?
C10A C9A N2A C13A -63(5) . . . . ?
C10A C9A N2A C15A 60(4) . . . . ?
C10A C9A N2A Co1 -178(3) . . . . ?
C16A C13A N2A C9A -92(3) . . . . ?
C16A C13A N2A C15A 147.0(19) . . . . ?
C16A C13A N2A Co1 33(2) . . . . ?
C14A C15A N2A C9A 158(2) . . . . ?
C14A C15A N2A C13A -76(2) . . . . ?
C14A C15A N2A Co1 32(2) . . . . ?
C13A C16A O4 Co1 43(2) . . . . ?
C13A C16A O4 Co2 165.3(14) . . . . ?
C13A C16A O4 Ho1 -54(2) . . . . ?
C13B C16B O4 Co1 -7(2) . . . . ?
C13B C16B O4 Co2 122.1(14) . . . . ?
C13B C16B O4 Ho1 -124.5(15) . . . . ?
C15B C14B O5 Co1 -44(2) . . . . ?
C15B C14B O5 Ho1 77(2) . . . . ?
C15A C14A O5 Co1 -29.0(19) . . . . ?
C15A C14A O5 Ho1 131.4(14) . . . . ?
O1 Co1 O5 C14B -71.5(11) . . . . ?
N1 Co1 O5 C14B -163.4(12) . . . . ?
O4 Co1 O5 C14B 105.1(11) . . . . ?
N2B Co1 O5 C14B 25.4(13) . . . . ?
Ho1 Co1 O5 C14B 137.5(12) . . . . ?
O1 Co1 O5 C14A -42.0(11) . . . . ?
N1 Co1 O5 C14A -133.9(11) . . . . ?
O4 Co1 O5 C14A 134.6(11) . . . . ?
N2A Co1 O5 C14A 38.3(13) . . . . ?
Ho1 Co1 O5 C14A 167.0(12) . . . . ?
O1 Co1 O5 Ho1 151.0(3) . . . . ?
N1 Co1 O5 Ho1 59.1(4) . . . . ?
O4 Co1 O5 Ho1 -32.4(3) . . . . ?
N2B Co1 O5 Ho1 -112.1(8) . . . . ?
N2A Co1 O5 Ho1 -128.7(8) . . . . ?
O5 Co1 O1 C1 -110.6(7) . . . . ?
N1 Co1 O1 C1 -19.6(7) . . . . ?
O7 Co1 O1 C1 71.9(7) . . . . ?
N2B Co1 O1 C1 157.4(11) . . . . ?
N2A Co1 O1 C1 170.7(11) . . . . ?
Ho1 Co1 O1 C1 -85.8(7) . . . . ?
Co2 O3 N1 C7 126.7(7) . . . . ?
Ho1 O3 N1 C7 -8.4(12) 2_655 . . . ?
Ho1 O3 N1 C7 -135.4(6) . . . . ?
Co2 O3 N1 Co1 -50.5(5) . . . . ?
Ho1 O3 N1 Co1 174.4(4) 2_655 . . . ?
Ho1 O3 N1 Co1 47.4(5) . . . . ?
O1 Co1 N1 C7 16.7(8) . . . . ?
O5 Co1 N1 C7 108.6(8) . . . . ?
O7 Co1 N1 C7 -71.9(8) . . . . ?
O4 Co1 N1 C7 -166.5(8) . . . . ?
N2A Co1 N1 C7 71(4) . . . . ?
Ho1 Co1 N1 C7 146.8(8) . . . . ?
O1 Co1 N1 O3 -166.5(5) . . . . ?
O5 Co1 N1 O3 -74.6(5) . . . . ?
O7 Co1 N1 O3 104.9(5) . . . . ?
O4 Co1 N1 O3 10.4(5) . . . . ?
N2A Co1 N1 O3 -112(4) . . . . ?
Ho1 Co1 N1 O3 -36.3(4) . . . . ?
Ho1 O8 C28 O9 32.6(17) . . . . ?
Ho1 O8 C28 C29 -149.2(8) . . . . ?
Ho1 O9 C28 O8 1.2(13) 2_655 . . . ?
Ho1 O9 C28 C29 -177.0(6) 2_655 . . . ?
Co2 O6 C17 O7 -16.3(17) . . . . ?
Co2 O6 C17 C18A 156.4(8) . . . . ?
Co2 O6 C17 C18B 173.9(16) . . . . ?
Co1 O7 C17 O6 -5.0(17) . . . . ?
Co1 O7 C17 C18A -177.6(7) . . . . ?
Co1 O7 C17 C18B 166.3(14) . . . . ?
O3 N1 C7 C6 176.6(7) . . . . ?
Co1 N1 C7 C6 -6.7(13) . . . . ?
Co1 O1 C1 C6 13.4(13) . . . . ?
Co1 O1 C1 C2 -169.5(6) . . . . ?
O1 C1 C6 C5 178.1(10) . . . . ?
C2 C1 C6 C5 1.1(14) . . . . ?
O1 C1 C6 C7 3.3(15) . . . . ?
C2 C1 C6 C7 -173.7(9) . . . . ?
N1 C7 C6 C5 178.2(9) . . . . ?
N1 C7 C6 C1 -6.9(14) . . . . ?
C8 O2 C2 C3 10.5(15) . . . . ?
C8 O2 C2 C1 -169.1(9) . . . . ?
O1 C1 C2 C3 -179.0(9) . . . . ?
C6 C1 C2 C3 -1.7(15) . . . . ?
O1 C1 C2 O2 0.6(13) . . . . ?
C6 C1 C2 O2 177.9(8) . . . . ?
Ho1 O10 C22 O11 -10.2(17) . . . . ?
Ho1 O10 C22 C23A 165.9(8) . . . . ?
Ho1 O10 C22 C23B 176.8(15) . . . . ?
C24A C23A C22 O11 -165.2(11) . . . . ?
C25A C23A C22 O11 -41.8(14) . . . . ?
C26A C23A C22 O11 76.4(12) . . . . ?
C24A C23A C22 O10 18.3(16) . . . . ?
C25A C23A C22 O10 141.7(11) . . . . ?
C26A C23A C22 O10 -100.0(12) . . . . ?
C24B C23B C22 O11 171.5(19) . . . . ?
C26B C23B C22 O11 -68(2) . . . . ?
C25B C23B C22 O11 50(3) . . . . ?
C24B C23B C22 O10 -16(3) . . . . ?
C26B C23B C22 O10 105(2) . . . . ?
C25B C23B C22 O10 -137.1(19) . . . . ?
C1 C6 C5 C4 1.2(18) . . . . ?
C7 C6 C5 C4 176.1(11) . . . . ?
O8 C28 C29 C32 178.0(10) . . . . ?
O9 C28 C29 C32 -3.7(15) . . . . ?
O8 C28 C29 C31 -59.6(12) . . . . ?
O9 C28 C29 C31 118.8(11) . . . . ?
O8 C28 C29 C30 54.2(13) . . . . ?
O9 C28 C29 C30 -127.4(11) . . . . ?
O2 C2 C3 C4 -179.5(11) . . . . ?
C1 C2 C3 C4 0.1(18) . . . . ?
C6 C5 C4 C3 -3(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
O6 C17 C18A C21A 38.5(15) . . . . ?
O7 C17 C18A C21A -148.3(11) . . . . ?
O6 C17 C18A C19A -82.4(15) . . . . ?
O7 C17 C18A C19A 90.9(14) . . . . ?
O6 C17 C18A C20A 157.1(11) . . . . ?
O7 C17 C18A C20A -29.6(15) . . . . ?
O6 C17 C18B C20B 102(3) . . . . ?
O7 C17 C18B C20B -69(3) . . . . ?
O6 C17 C18B C21B -17(3) . . . . ?
O7 C17 C18B C21B 172.0(18) . . . . ?
O6 C17 C18B C19B -137(2) . . . . ?
O7 C17 C18B C19B 52(2) . . . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.112



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

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2090139'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-07-21 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         'C52 H88 Co2 Dy2 N4 O20, 6(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C58 H116 Co2 Dy2 N4 O28'
_chemical_formula_weight         1760.41

# start Validation Reply Form
_vrf_PLAT375_Complex3            
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....        O11 Check
RESPONSE: This is due to disorder of C28 and O11 atoms. Due to the instability 
of the crystal under X-Ray irradiation no better data could be obtained to fix 
this problem of solvent molecule even after repeated attempts at 100 K.
;
_vrf_PLAT417_Complex3            
;
PROBLEM: Short Inter D-H..H-D       H1WA     ..H11      .       2.04 Ang.
RESPONSE: This is due to presence of large number disordered lattice 
water and methanol molecules. In the absence of electron density peaks in 
the fourier map corresponding to H atoms, the same on the lattice solvent 
molecules were fixed at calculated positions. The best effort was made to 
fix the H atoms but due to the presence of huge number of solvent molecules 
in the vicinity of each other, a handful of the H atoms could not be fixed 
unambiguously.
;
_vrf_PLAT420_Complex3            
;
PROBLEM: D-H Without Acceptor       O10      --H10      .     Please Check
RESPONSE: This is again due the fact that the H atoms on the numerous 
disordered lattice solvent molecules were fixed at calculated positions as 
there were no electron density peaks in the fourier map corresponding to H atoms. 
Due to the presence of huge number of solvent molecules in the vicinity of each 
other, a handful of the H atoms could not be fixed unambiguously.
;
# end Validation Reply Form

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

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

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

_cell_length_a                   9.1793(4)
_cell_length_b                   13.7893(5)
_cell_length_c                   15.8210(6)
_cell_angle_alpha                105.4240(10)
_cell_angle_beta                 99.8070(10)
_cell_angle_gamma                103.0890(10)
_cell_volume                     1822.71(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21352
_cell_measurement_theta_min      1.599
_cell_measurement_theta_max      25.001

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21352
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6351
_reflns_number_gt                5776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+3.4781P] 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         6351
_refine_ls_number_parameters     442
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.49972(2) 0.56905(2) 0.42571(2) 0.01098(8) Uani 1 1 d . . . . .
Co1 Co 0.43210(6) 0.27491(4) 0.36357(3) 0.01149(13) Uani 1 1 d . . . . .
O7 O 0.4673(3) 0.4622(2) 0.27929(19) 0.0168(6) Uani 1 1 d . . . . .
O1 O 0.5163(3) 0.1647(2) 0.31817(19) 0.0172(7) Uani 1 1 d . . . . .
O5 O 0.4701(3) 0.2597(2) 0.48033(18) 0.0136(6) Uani 1 1 d . . . . .
O6 O 0.3863(3) 0.2873(2) 0.24586(18) 0.0145(6) Uani 1 1 d . . . . .
O8 O 0.7487(3) 0.6359(2) 0.39542(19) 0.0154(6) Uani 1 1 d . . . . .
O3 O 0.6471(3) 0.4573(2) 0.46550(18) 0.0141(6) Uani 1 1 d . . . . .
O1W O 0.2515(3) 0.5743(2) 0.3570(2) 0.0182(7) Uani 1 1 d . . . . .
H1WA H 0.2596 0.6207 0.3288 0.027 Uiso 1 1 d R U . . .
H1WB H 0.2048 0.5974 0.3982 0.027 Uiso 1 1 d R U . . .
O9 O 0.5559(3) 0.6783(2) 0.32717(19) 0.0182(7) Uani 1 1 d . . . . .
O4 O 0.3500(3) 0.3854(2) 0.41405(18) 0.0128(6) Uani 1 1 d . . . . .
O2 O 0.4920(4) -0.0002(2) 0.1825(2) 0.0238(7) Uani 1 1 d . . . . .
O2W O 0.0489(4) 0.6231(3) 0.4562(2) 0.0341(9) Uani 1 1 d G . . . .
H2WA H -0.0411 0.6275 0.4376 0.051 Uiso 1 1 d G U . . .
H2WB H 0.1006 0.6853 0.4885 0.051 Uiso 1 1 d G U . . .
N2 N 0.2269(4) 0.1739(3) 0.3418(2) 0.0139(8) Uani 1 1 d . . . . .
N1 N 0.6272(4) 0.3703(3) 0.3947(2) 0.0125(7) Uani 1 1 d . . . . .
C1 C 0.6087(5) 0.1776(3) 0.2636(3) 0.0166(9) Uani 1 1 d . . . . .
C12 C 0.2631(5) 0.1004(3) 0.3902(3) 0.0171(9) Uani 1 1 d . . . . .
H12A H 0.3087 0.0523 0.3546 0.020 Uiso 1 1 calc R U . . .
H12B H 0.1689 0.0597 0.3988 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7359(5) 0.3643(3) 0.3547(3) 0.0139(9) Uani 1 1 d . . . . .
H8 H 0.8273 0.4188 0.3751 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5990(5) 0.0901(4) 0.1892(3) 0.0187(10) Uani 1 1 d . . . . .
C22 C 0.6947(5) 0.6764(3) 0.3384(3) 0.0152(9) Uani 1 1 d . . . . .
C17 C 0.4103(5) 0.3713(3) 0.2246(3) 0.0156(9) Uani 1 1 d . . . . .
C13 C 0.1569(5) 0.1164(3) 0.2439(3) 0.0176(9) Uani 1 1 d . . . . .
H13A H 0.2352 0.0923 0.2173 0.021 Uiso 1 1 calc R U . . .
H13B H 0.1286 0.1658 0.2152 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7185(5) 0.2730(3) 0.2773(3) 0.0165(9) Uani 1 1 d . . . . .
C10 C 0.1303(5) 0.2378(3) 0.3843(3) 0.0158(9) Uani 1 1 d . . . . .
H10A H 0.1397 0.2394 0.4467 0.019 Uiso 1 1 calc R U . . .
H10B H 0.0226 0.2066 0.3520 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3756(5) 0.1626(3) 0.4821(3) 0.0186(10) Uani 1 1 d . . . . .
H11A H 0.3179 0.1769 0.5277 0.022 Uiso 1 1 calc R U . . .
H11B H 0.4408 0.1209 0.4987 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7980(6) 0.1971(4) 0.1442(3) 0.0240(11) Uani 1 1 d . . . . .
H4 H 0.8593 0.2035 0.1037 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1853(5) 0.3477(3) 0.3803(3) 0.0134(9) Uani 1 1 d . . . . .
H9A H 0.1569 0.3478 0.3184 0.016 Uiso 1 1 calc R U . . .
H9B H 0.1372 0.3932 0.4167 0.016 Uiso 1 1 calc R U . . .
C3 C 0.6920(6) 0.1016(4) 0.1301(3) 0.0235(11) Uani 1 1 d . . . . .
H3 H 0.6833 0.0446 0.0804 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0328(5) -0.0342(3) 0.1190(3) 0.0208(10) Uani 1 1 d . . . . .
H15A H -0.1371 -0.0802 0.1035 0.025 Uiso 1 1 calc R U . . .
H15B H -0.0338 0.0173 0.0876 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8132(5) 0.2817(4) 0.2167(3) 0.0210(10) Uani 1 1 d . . . . .
H5 H 0.8860 0.3452 0.2262 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0155(5) 0.0225(3) 0.2207(3) 0.0181(9) Uani 1 1 d . . . . .
H14A H -0.0687 0.0462 0.2402 0.022 Uiso 1 1 calc R U . . .
H14B H 0.0389 -0.0255 0.2524 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3574(5) 0.3566(3) 0.1238(3) 0.0203(10) Uani 1 1 d . . . . .
C26 C 0.8708(6) 0.6414(4) 0.2376(3) 0.0345(13) Uani 1 1 d . . . . .
H26A H 0.9363 0.6708 0.2041 0.052 Uiso 1 1 calc R U . . .
H26B H 0.7894 0.5820 0.1970 0.052 Uiso 1 1 calc R U . . .
H26C H 0.9302 0.6195 0.2812 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8013(5) 0.7242(4) 0.2866(3) 0.0237(11) Uani 1 1 d . . . . .
C16 C 0.0723(6) -0.0984(4) 0.0864(4) 0.0371(14) Uani 1 1 d . . . . .
H16A H 0.1740 -0.0527 0.0971 0.056 Uiso 1 1 calc R U . . .
H16B H 0.0328 -0.1353 0.0229 0.056 Uiso 1 1 calc R U . . .
H16C H 0.0765 -0.1481 0.1187 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4843(6) -0.0930(4) 0.1124(3) 0.0269(11) Uani 1 1 d . . . . .
H7A H 0.4553 -0.0836 0.0546 0.040 Uiso 1 1 calc R U . . .
H7B H 0.4089 -0.1516 0.1161 0.040 Uiso 1 1 calc R U . . .
H7C H 0.5833 -0.1060 0.1196 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9262(6) 0.8166(4) 0.3559(4) 0.0309(12) Uani 1 1 d . . . . .
H25A H 0.8804 0.8692 0.3832 0.046 Uiso 1 1 calc R U . . .
H25B H 1.0002 0.8458 0.3266 0.046 Uiso 1 1 calc R U . . .
H25C H 0.9768 0.7933 0.4017 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3649(7) 0.2505(4) 0.0668(3) 0.0347(13) Uani 1 1 d . . . . .
H21A H 0.3309 0.2425 0.0038 0.052 Uiso 1 1 calc R U . . .
H21B H 0.2993 0.1955 0.0811 0.052 Uiso 1 1 calc R U . . .
H21C H 0.4692 0.2468 0.0795 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1913(6) 0.3621(5) 0.1089(4) 0.0412(14) Uani 1 1 d . . . . .
H19A H 0.1890 0.4303 0.1433 0.062 Uiso 1 1 calc R U . . .
H19B H 0.1304 0.3095 0.1280 0.062 Uiso 1 1 calc R U . . .
H19C H 0.1498 0.3501 0.0458 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7102(6) 0.7620(5) 0.2177(4) 0.0392(14) Uani 1 1 d . . . . .
H24A H 0.6707 0.8162 0.2489 0.059 Uiso 1 1 calc R U . . .
H24B H 0.6260 0.7042 0.1774 0.059 Uiso 1 1 calc R U . . .
H24C H 0.7769 0.7892 0.1836 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4565(7) 0.4454(4) 0.1006(3) 0.0394(14) Uani 1 1 d . . . . .
H20A H 0.4501 0.5115 0.1370 0.059 Uiso 1 1 calc R U . . .
H20B H 0.4201 0.4373 0.0378 0.059 Uiso 1 1 calc R U . . .
H20C H 0.5618 0.4436 0.1122 0.059 Uiso 1 1 calc R U . . .
O10 O 0.1148(11) 0.6212(9) 0.0631(6) 0.150(3) Uani 1 1 d . U . . .
H10 H 0.1038 0.5697 0.0805 0.225 Uiso 1 1 calc R U . . .
C27 C 0.1965(11) 0.6115(7) 0.0002(6) 0.084(3) Uani 1 1 d . . . . .
H27A H 0.2420 0.6795 -0.0038 0.127 Uiso 1 1 calc R U . . .
H27B H 0.1296 0.5673 -0.0573 0.127 Uiso 1 1 calc R U . . .
H27C H 0.2764 0.5807 0.0168 0.127 Uiso 1 1 calc R U . . .
O12 O 0.7467(5) 0.1712(3) 0.4694(3) 0.0467(10) Uani 1 1 d . . . . .
H12 H 0.6589 0.1752 0.4539 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7539(8) 0.0674(5) 0.4231(4) 0.0495(16) Uani 1 1 d . . . . .
H29A H 0.8084 0.0415 0.4655 0.074 Uiso 1 1 calc R U . . .
H29B H 0.8068 0.0707 0.3762 0.074 Uiso 1 1 calc R U . . .
H29C H 0.6511 0.0212 0.3970 0.074 Uiso 1 1 calc R U . . .
O11 O 0.2966(5) 0.7035(4) 0.2427(3) 0.0559(13) Uani 1 1 d D . . . .
H11 H 0.3800 0.6915 0.2537 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3118(8) 0.8180(6) 0.2987(6) 0.071(2) Uani 1 1 d D . . . .
H28A H 0.2313 0.8413 0.2705 0.107 Uiso 1 1 calc R U . . .
H28B H 0.4103 0.8629 0.3014 0.107 Uiso 1 1 calc R U . . .
H28C H 0.3033 0.8206 0.3589 0.107 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 O7 2.319(3) . ?
Dy1 O5 2.358(3) 2_666 ?
Dy1 O1W 2.377(3) . ?
Dy1 O3 2.403(3) . ?
Dy1 O3 2.411(3) 2_666 ?
Dy1 O8 2.441(3) . ?
Dy1 O9 2.477(3) . ?
Dy1 O4 2.509(3) 2_666 ?
Dy1 O4 2.535(3) . ?
Dy1 C22 2.834(4) . ?
Dy1 Co1 3.3166(5) 2_666 ?
Dy1 Dy1 3.3962(4) 2_666 ?
Co1 N1 1.862(3) . ?
Co1 O1 1.887(3) . ?
Co1 O5 1.897(3) . ?
Co1 O4 1.899(3) . ?
Co1 O6 1.900(3) . ?
Co1 N2 1.985(3) . ?
Co1 Dy1 3.3166(5) 2_666 ?
O7 C17 1.252(5) . ?
O1 C1 1.327(5) . ?
O5 C11 1.431(5) . ?
O5 Dy1 2.358(3) 2_666 ?
O6 C17 1.272(5) . ?
O8 C22 1.270(5) . ?
O3 N1 1.357(4) . ?
O3 Dy1 2.411(3) 2_666 ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8695 . ?
O9 C22 1.263(5) . ?
O4 C9 1.437(5) . ?
O4 Dy1 2.509(3) 2_666 ?
O2 C2 1.366(6) . ?
O2 C7 1.431(5) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
N2 C12 1.483(6) . ?
N2 C13 1.490(5) . ?
N2 C10 1.503(5) . ?
N1 C8 1.276(5) . ?
C1 C6 1.401(6) . ?
C1 C2 1.418(6) . ?
C12 C11 1.530(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C8 C6 1.461(6) . ?
C8 H8 0.9300 . ?
C2 C3 1.384(6) . ?
C22 C23 1.528(6) . ?
C17 C18 1.529(6) . ?
C13 C14 1.522(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 C5 1.410(6) . ?
C10 C9 1.507(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C5 1.363(7) . ?
C4 C3 1.385(7) . ?
C4 H4 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3 0.9300 . ?
C15 C16 1.515(7) . ?
C15 C14 1.525(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C5 H5 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 C20 1.521(6) . ?
C18 C21 1.524(6) . ?
C18 C19 1.525(7) . ?
C26 C23 1.528(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 C25 1.519(7) . ?
C23 C24 1.532(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O10 C27 1.341(10) . ?
O10 H10 0.8200 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O12 C29 1.446(7) . ?
O12 H12 0.8200 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O11 C28 1.552(8) . ?
O11 H11 0.8200 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy1 O5 145.97(10) . 2_666 ?
O7 Dy1 O1W 79.57(10) . . ?
O5 Dy1 O1W 85.69(10) 2_666 . ?
O7 Dy1 O3 83.61(10) . . ?
O5 Dy1 O3 123.36(10) 2_666 . ?
O1W Dy1 O3 144.65(10) . . ?
O7 Dy1 O3 129.03(10) . 2_666 ?
O5 Dy1 O3 75.80(9) 2_666 2_666 ?
O1W Dy1 O3 77.00(10) . 2_666 ?
O3 Dy1 O3 90.24(9) . 2_666 ?
O7 Dy1 O8 78.23(10) . . ?
O5 Dy1 O8 88.02(9) 2_666 . ?
O1W Dy1 O8 129.22(10) . . ?
O3 Dy1 O8 76.21(10) . . ?
O3 Dy1 O8 148.53(10) 2_666 . ?
O7 Dy1 O9 70.10(10) . . ?
O5 Dy1 O9 76.75(9) 2_666 . ?
O1W Dy1 O9 76.71(10) . . ?
O3 Dy1 O9 125.72(9) . . ?
O3 Dy1 O9 143.04(10) 2_666 . ?
O8 Dy1 O9 52.86(10) . . ?
O7 Dy1 O4 143.12(10) . 2_666 ?
O5 Dy1 O4 64.49(9) 2_666 2_666 ?
O1W Dy1 O4 134.48(9) . 2_666 ?
O3 Dy1 O4 60.32(9) . 2_666 ?
O3 Dy1 O4 63.30(9) 2_666 2_666 ?
O8 Dy1 O4 85.44(9) . 2_666 ?
O9 Dy1 O4 123.74(10) . 2_666 ?
O7 Dy1 O4 72.64(9) . . ?
O5 Dy1 O4 135.58(9) 2_666 . ?
O1W Dy1 O4 82.28(10) . . ?
O3 Dy1 O4 63.02(9) . . ?
O3 Dy1 O4 59.85(9) 2_666 . ?
O8 Dy1 O4 131.60(9) . . ?
O9 Dy1 O4 139.80(9) . . ?
O4 Dy1 O4 95.34(8) 2_666 . ?
O7 Dy1 C22 70.51(11) . . ?
O5 Dy1 C22 83.28(10) 2_666 . ?
O1W Dy1 C22 102.73(12) . . ?
O3 Dy1 C22 100.55(11) . . ?
O3 Dy1 C22 159.06(11) 2_666 . ?
O8 Dy1 C22 26.54(11) . . ?
O9 Dy1 C22 26.44(11) . . ?
O4 Dy1 C22 106.66(11) 2_666 . ?
O4 Dy1 C22 141.09(10) . . ?
O7 Dy1 Co1 176.69(7) . 2_666 ?
O5 Dy1 Co1 34.04(7) 2_666 2_666 ?
O1W Dy1 Co1 103.39(7) . 2_666 ?
O3 Dy1 Co1 94.61(6) . 2_666 ?
O3 Dy1 Co1 53.63(7) 2_666 2_666 ?
O8 Dy1 Co1 98.65(7) . 2_666 ?
O9 Dy1 Co1 108.96(7) . 2_666 ?
O4 Dy1 Co1 34.65(6) 2_666 2_666 ?
O4 Dy1 Co1 109.05(6) . 2_666 ?
C22 Dy1 Co1 107.17(8) . 2_666 ?
O7 Dy1 Dy1 111.61(7) . 2_666 ?
O5 Dy1 Dy1 102.41(7) 2_666 2_666 ?
O1W Dy1 Dy1 114.67(7) . 2_666 ?
O3 Dy1 Dy1 45.22(6) . 2_666 ?
O3 Dy1 Dy1 45.03(7) 2_666 2_666 ?
O8 Dy1 Dy1 115.90(7) . 2_666 ?
O9 Dy1 Dy1 168.59(7) . 2_666 ?
O4 Dy1 Dy1 47.99(6) 2_666 2_666 ?
O4 Dy1 Dy1 47.35(6) . 2_666 ?
C22 Dy1 Dy1 142.42(9) . 2_666 ?
Co1 Dy1 Dy1 68.653(12) 2_666 2_666 ?
N1 Co1 O1 89.65(14) . . ?
N1 Co1 O5 89.56(13) . . ?
O1 Co1 O5 91.20(12) . . ?
N1 Co1 O4 90.06(13) . . ?
O1 Co1 O4 177.66(13) . . ?
O5 Co1 O4 86.47(12) . . ?
N1 Co1 O6 92.52(13) . . ?
O1 Co1 O6 89.17(12) . . ?
O5 Co1 O6 177.89(12) . . ?
O4 Co1 O6 93.17(12) . . ?
N1 Co1 N2 174.93(14) . . ?
O1 Co1 N2 91.30(14) . . ?
O5 Co1 N2 85.45(13) . . ?
O4 Co1 N2 88.78(13) . . ?
O6 Co1 N2 92.47(13) . . ?
N1 Co1 Dy1 70.95(10) . 2_666 ?
O1 Co1 Dy1 129.07(9) . 2_666 ?
O5 Co1 Dy1 44.10(8) . 2_666 ?
O4 Co1 Dy1 48.71(8) . 2_666 ?
O6 Co1 Dy1 136.51(9) . 2_666 ?
N2 Co1 Dy1 104.70(9) . 2_666 ?
C17 O7 Dy1 145.3(3) . . ?
C1 O1 Co1 117.8(3) . . ?
C11 O5 Co1 112.2(2) . . ?
C11 O5 Dy1 128.1(2) . 2_666 ?
Co1 O5 Dy1 101.87(12) . 2_666 ?
C17 O6 Co1 127.4(3) . . ?
C22 O8 Dy1 94.3(2) . . ?
N1 O3 Dy1 111.9(2) . . ?
N1 O3 Dy1 115.2(2) . 2_666 ?
Dy1 O3 Dy1 89.76(9) . 2_666 ?
Dy1 O1W H1WA 110.5 . . ?
Dy1 O1W H1WB 110.2 . . ?
H1WA O1W H1WB 103.5 . . ?
C22 O9 Dy1 92.8(3) . . ?
C9 O4 Co1 107.5(2) . . ?
C9 O4 Dy1 127.0(2) . 2_666 ?
Co1 O4 Dy1 96.64(12) . 2_666 ?
C9 O4 Dy1 121.6(2) . . ?
Co1 O4 Dy1 116.57(12) . . ?
Dy1 O4 Dy1 84.66(8) 2_666 . ?
C2 O2 C7 116.9(4) . . ?
H2WA O2W H2WB 104.5 . . ?
C12 N2 C13 110.4(3) . . ?
C12 N2 C10 112.7(3) . . ?
C13 N2 C10 112.5(3) . . ?
C12 N2 Co1 102.8(3) . . ?
C13 N2 Co1 112.4(2) . . ?
C10 N2 Co1 105.6(2) . . ?
C8 N1 O3 118.9(3) . . ?
C8 N1 Co1 127.5(3) . . ?
O3 N1 Co1 113.5(2) . . ?
O1 C1 C6 123.2(4) . . ?
O1 C1 C2 118.5(4) . . ?
C6 C1 C2 118.3(4) . . ?
N2 C12 C11 109.6(3) . . ?
N2 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N1 C8 C6 120.7(4) . . ?
N1 C8 H8 119.6 . . ?
C6 C8 H8 119.6 . . ?
O2 C2 C3 125.9(4) . . ?
O2 C2 C1 114.3(4) . . ?
C3 C2 C1 119.8(4) . . ?
O9 C22 O8 119.6(4) . . ?
O9 C22 C23 121.6(4) . . ?
O8 C22 C23 118.7(4) . . ?
O9 C22 Dy1 60.8(2) . . ?
O8 C22 Dy1 59.2(2) . . ?
C23 C22 Dy1 174.6(3) . . ?
O7 C17 O6 125.3(4) . . ?
O7 C17 C18 119.2(4) . . ?
O6 C17 C18 115.5(4) . . ?
N2 C13 C14 116.6(3) . . ?
N2 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 C8 120.2(4) . . ?
C5 C6 C8 119.3(4) . . ?
N2 C10 C9 108.7(3) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
O5 C11 C12 111.4(3) . . ?
O5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O4 C9 C10 109.0(3) . . ?
O4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C16 C15 C14 113.3(4) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C13 C14 C15 110.3(3) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C18 C21 110.7(4) . . ?
C20 C18 C19 109.5(5) . . ?
C21 C18 C19 110.5(4) . . ?
C20 C18 C17 109.9(4) . . ?
C21 C18 C17 110.6(4) . . ?
C19 C18 C17 105.6(4) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C23 C22 106.8(4) . . ?
C25 C23 C26 111.0(4) . . ?
C22 C23 C26 109.2(4) . . ?
C25 C23 C24 110.0(4) . . ?
C22 C23 C24 109.9(4) . . ?
C26 C23 C24 109.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 O10 H10 109.4 . . ?
O10 C27 H27A 109.4 . . ?
O10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 O12 H12 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 O11 H11 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O11 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         1.581
_refine_diff_density_min         -1.034
_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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2090138'
loop_
_audit_author_name
_audit_author_address
'Dipmalya Basak'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-07-21 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         'C52 H88 Co2 Gd2 N4 O20, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C54 H116 Co2 Gd2 N4 O32'
_chemical_formula_weight         1765.87

# start Validation Reply Form
_vrf_PLAT417_Complex1            
;
PROBLEM: Short Inter D-H..H-D       H1WA     ..H3WA     .       1.74 Ang.
         Short Inter D-H..H-D       H3WB     ..H4WB     .       1.15 Ang.
         Short Inter D-H..H-D       H3WB     ..H4WA     .       1.98 Ang.  
RESPONSE: This is due to presence of large number disordered lattice 
          water molecules. In the absence of electron density peaks 
          in the fourier map corresponding to H atoms, the same on 
          the lattice water molecules were fixed at calculated positions. 
          The best effort was made to fix the H atoms but due to the 
          presence of huge number of water molecules in the vicinity of 
          each other, a handful of the H atoms could not be fixed 
          unambiguously.
;
_vrf_PLAT420_Complex1            
;
PROBLEM: D-H Without Acceptor       O2W      --H2WA     .     Please Check
         D-H Without Acceptor       O4W      --H4WA     .     Please Check
RESPONSE: This is again due the fact that the H atoms on the numerous 
          disordered lattice water molecules were fixed at calculated 
          positions as there were no electron density peaks in the fourier 
          map corresponding to H atoms.
;
# end Validation Reply Form

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'
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'
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'

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

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

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

_cell_length_a                   9.208(5)
_cell_length_b                   13.808(10)
_cell_length_c                   15.878(9)
_cell_angle_alpha                105.21(3)
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                102.95(4)
_cell_volume                     1843(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21440
_cell_measurement_theta_min      1.369
_cell_measurement_theta_max      25.104

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.302
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21440
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_full        25.104
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6429
_reflns_number_gt                5689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+6.8228P] 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         6429
_refine_ls_number_parameters     439
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49908(3) 0.56964(2) 0.92485(2) 0.01233(9) Uani 1 1 d . . . . .
Co1 Co 0.56903(7) 0.72545(5) 1.13722(4) 0.01390(15) Uani 1 1 d . . . . .
O7 O 0.4675(4) 0.4614(3) 0.7768(2) 0.0197(8) Uani 1 1 d . . . . .
O5 O 0.5291(4) 0.7431(2) 1.0212(2) 0.0164(7) Uani 1 1 d . . . . .
O6 O 0.6161(4) 0.7124(3) 1.2544(2) 0.0173(7) Uani 1 1 d . . . . .
O3 O 0.6477(4) 0.4564(2) 0.9646(2) 0.0144(7) Uani 1 1 d . . . . .
O1W O 0.2467(4) 0.5739(3) 0.8548(2) 0.0211(8) Uani 1 1 d . . . . .
H1WA H 0.2542 0.6127 0.8200 0.032 Uiso 1 1 d R U . . .
H1WB H 0.2057 0.6053 0.8952 0.032 Uiso 1 1 d R U . . .
O9 O 0.5570(4) 0.6788(3) 0.8256(2) 0.0195(8) Uani 1 1 d . . . . .
O1 O 0.4871(4) 0.8357(3) 1.1850(2) 0.0212(8) Uani 1 1 d . . . . .
O8 O 0.7488(4) 0.6363(3) 0.8946(2) 0.0170(7) Uani 1 1 d . . . . .
O4 O 0.3494(3) 0.3851(2) 0.9142(2) 0.0134(7) Uani 1 1 d . . . . .
O2 O 0.5096(4) 0.9998(3) 1.3196(2) 0.0271(9) Uani 1 1 d . . . . .
N1 N 0.3744(5) 0.6301(3) 1.1063(3) 0.0143(9) Uani 1 1 d . . . . .
N2 N 0.7741(5) 0.8257(3) 1.1591(3) 0.0174(9) Uani 1 1 d . . . . .
C17 C 0.4097(5) 0.3703(4) 0.7231(3) 0.0164(10) Uani 1 1 d . . . . .
C6 C 0.2823(6) 0.7275(4) 1.2245(4) 0.0211(11) Uani 1 1 d . . . . .
C8 C 0.2656(6) 0.6371(4) 1.1474(3) 0.0186(11) Uani 1 1 d . . . . .
H8 H 0.1744 0.5833 1.1273 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7387(6) 0.8990(4) 1.1103(3) 0.0204(11) Uani 1 1 d . . . . .
H12A H 0.8327 0.9395 1.1018 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6928 0.9471 1.1454 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8437(6) 0.8828(4) 1.2562(3) 0.0197(11) Uani 1 1 d . . . . .
H13A H 0.8712 0.8333 1.2849 0.024 Uiso 1 1 calc R U . . .
H13B H 0.7657 0.9073 1.2826 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0316(6) 1.0336(4) 1.3799(4) 0.0239(12) Uani 1 1 d . . . . .
H15A H 1.0318 0.9828 1.4121 0.029 Uiso 1 1 calc R U . . .
H15B H 1.1353 1.0791 1.3951 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6952(6) 0.6764(4) 0.8372(3) 0.0196(11) Uani 1 1 d . . . . .
C1 C 0.3936(6) 0.8227(4) 1.2386(3) 0.0201(11) Uani 1 1 d . . . . .
C18 C 0.3585(6) 0.3555(4) 0.6222(3) 0.0218(11) Uani 1 1 d . . . . .
C14 C 0.9849(6) 0.9759(4) 1.2791(3) 0.0220(11) Uani 1 1 d . . . . .
H14A H 1.0692 0.9518 1.2606 0.026 Uiso 1 1 calc R U . . .
H14B H 0.9628 1.0235 1.2466 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4021(6) 0.9087(4) 1.3123(4) 0.0231(12) Uani 1 1 d . . . . .
C4 C 0.2021(7) 0.8036(5) 1.3574(4) 0.0288(13) Uani 1 1 d . . . . .
H4 H 0.1406 0.7974 1.3977 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8710(6) 0.7621(4) 1.1168(3) 0.0189(11) Uani 1 1 d . . . . .
H10A H 0.9778 0.7924 1.1493 0.023 Uiso 1 1 calc R U . . .
H10B H 0.8633 0.7617 1.0550 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1869(6) 0.7184(5) 1.2844(4) 0.0259(12) Uani 1 1 d . . . . .
H5 H 0.1141 0.6554 1.2748 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6279(6) 0.8376(4) 1.0189(3) 0.0206(11) Uani 1 1 d . . . . .
H11A H 0.5663 0.8807 1.0012 0.025 Uiso 1 1 calc R U . . .
H11B H 0.6863 0.8210 0.9742 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1853(5) 0.3484(4) 0.8803(3) 0.0162(10) Uani 1 1 d . . . . .
H9A H 0.1582 0.3497 0.8190 0.019 Uiso 1 1 calc R U . . .
H9B H 0.1371 0.3937 0.9167 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3080(7) 0.8983(4) 1.3712(4) 0.0276(13) Uani 1 1 d . . . . .
H3 H 0.3164 0.9553 1.4202 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9259(7) 1.0985(5) 1.4110(4) 0.0391(15) Uani 1 1 d . . . . .
H16A H 0.8253 1.0531 1.4022 0.059 Uiso 1 1 calc R U . . .
H16B H 0.9199 1.1460 1.3767 0.059 Uiso 1 1 calc R U . . .
H16C H 0.9658 1.1375 1.4736 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8010(6) 0.7235(5) 0.7850(4) 0.0267(12) Uani 1 1 d . . . . .
C7 C 0.5131(7) 1.0925(4) 1.3864(4) 0.0310(14) Uani 1 1 d . . . . .
H7A H 0.5427 1.0855 1.4449 0.047 Uiso 1 1 calc R U . . .
H7B H 0.4130 1.1035 1.3782 0.047 Uiso 1 1 calc R U . . .
H7C H 0.5859 1.1510 1.3811 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1902(8) 0.3605(6) 0.6063(4) 0.0472(18) Uani 1 1 d . . . . .
H19A H 0.1865 0.4281 0.6405 0.071 Uiso 1 1 calc R U . . .
H19B H 0.1295 0.3075 0.6249 0.071 Uiso 1 1 calc R U . . .
H19C H 0.1503 0.3490 0.5435 0.071 Uiso 1 1 calc R U . . .
C24 C 0.8729(7) 0.6407(5) 0.7377(4) 0.0395(16) Uani 1 1 d . . . . .
H24A H 0.9244 0.6152 0.7814 0.059 Uiso 1 1 calc R U . . .
H24B H 0.9453 0.6714 0.7084 0.059 Uiso 1 1 calc R U . . .
H24C H 0.7937 0.5837 0.6939 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3653(9) 0.2504(5) 0.5666(4) 0.0415(16) Uani 1 1 d . . . . .
H21A H 0.3337 0.2429 0.5039 0.062 Uiso 1 1 calc R U . . .
H21B H 0.2981 0.1960 0.5805 0.062 Uiso 1 1 calc R U . . .
H21C H 0.4685 0.2455 0.5800 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9263(7) 0.8168(5) 0.8543(4) 0.0397(16) Uani 1 1 d . . . . .
H25A H 0.8806 0.8698 0.8805 0.060 Uiso 1 1 calc R U . . .
H25B H 1.0010 0.8450 0.8250 0.060 Uiso 1 1 calc R U . . .
H25C H 0.9755 0.7939 0.9006 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4573(9) 0.4429(6) 0.5990(4) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.5630 0.4438 0.6151 0.082 Uiso 1 1 calc R U . . .
H20B H 0.4447 0.5085 0.6314 0.082 Uiso 1 1 calc R U . . .
H20C H 0.4272 0.4319 0.5356 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7111(8) 0.7605(6) 0.7152(5) 0.0447(17) Uani 1 1 d . . . . .
H26A H 0.6289 0.7025 0.6748 0.067 Uiso 1 1 calc R U . . .
H26B H 0.7785 0.7881 0.6818 0.067 Uiso 1 1 calc R U . . .
H26C H 0.6696 0.8140 0.7452 0.067 Uiso 1 1 calc R U . . .
O2W O 0.0442(5) 0.6192(4) 0.9559(3) 0.0442(12) Uani 1 1 d G U . . .
H2WA H 0.0207 0.5571 0.9585 0.066 Uiso 1 1 d G U . . .
H2WB H -0.0407 0.6280 0.9338 0.066 Uiso 1 1 d G U . . .
O10 O 0.1110(13) 0.5908(12) 0.5510(7) 0.175(5) Uani 1 1 d . U . . .
H10 H 0.1604 0.6190 0.6033 0.262 Uiso 1 1 calc R U . . .
C28 C 0.2032(18) 0.6177(13) 0.4921(9) 0.147(6) Uani 1 1 d . . . . .
H28A H 0.2369 0.6924 0.5065 0.221 Uiso 1 1 calc R U . . .
H28B H 0.1437 0.5875 0.4310 0.221 Uiso 1 1 calc R U . . .
H28C H 0.2908 0.5911 0.4991 0.221 Uiso 1 1 calc R U . . .
O5W O 0.2583(6) 0.8233(4) 1.0223(3) 0.0686(16) Uani 1 1 d G U . . .
H5WA H 0.2055 0.7715 1.0337 0.103 Uiso 1 1 d G U . A .
H5WB H 0.2724 0.8032 0.9697 0.103 Uiso 1 1 d G U . A .
O3W O 0.2880(6) 0.6897(5) 0.7342(3) 0.0747(19) Uani 1 1 d G U . A .
H3WA H 0.3648 0.6747 0.7599 0.112 Uiso 1 1 d G U . A .
H3WB H 0.3001 0.7533 0.7631 0.112 Uiso 1 1 d G U . A .
O4W O 0.3117(9) 0.8492(4) 0.8431(4) 0.174(5) Uani 1 1 d G U . A .
H4WA H 0.2314 0.8689 0.8322 0.260 Uiso 1 1 d G U . A .
H4WB H 0.3436 0.8423 0.7952 0.260 Uiso 1 1 d G U . A .
O6WA O 0.3967 1.0035 1.1321 0.091(5) Uani 0.535(13) 1 d . U P A 1
O6WB O 0.2496 0.9316 1.0771 0.053(4) Uani 0.465(13) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.361(4) . ?
Gd1 O5 2.407(4) . ?
Gd1 O1W 2.423(3) . ?
Gd1 O3 2.429(3) . ?
Gd1 O3 2.438(3) 2_667 ?
Gd1 O8 2.453(3) . ?
Gd1 O9 2.492(4) . ?
Gd1 O4 2.539(3) 2_667 ?
Gd1 O4 2.558(4) . ?
Gd1 C22 2.845(5) . ?
Gd1 Co1 3.356(2) . ?
Gd1 Gd1 3.4356(17) 2_667 ?
Co1 N1 1.870(4) . ?
Co1 O1 1.887(3) . ?
Co1 O6 1.904(4) . ?
Co1 O4 1.904(3) 2_667 ?
Co1 O5 1.907(3) . ?
Co1 N2 1.990(4) . ?
O7 C17 1.256(6) . ?
O5 C11 1.427(6) . ?
O6 C17 1.268(6) 2_667 ?
O3 N1 1.358(5) 2_667 ?
O3 Gd1 2.438(3) 2_667 ?
O1W H1WA 0.8656 . ?
O1W H1WB 0.8655 . ?
O9 C22 1.264(6) . ?
O1 C1 1.323(6) . ?
O8 C22 1.272(6) . ?
O4 C9 1.440(6) . ?
O4 Co1 1.904(3) 2_667 ?
O4 Gd1 2.539(3) 2_667 ?
O2 C2 1.379(7) . ?
O2 C7 1.422(6) . ?
N1 C8 1.291(6) . ?
N1 O3 1.358(5) 2_667 ?
N2 C12 1.486(6) . ?
N2 C13 1.488(6) . ?
N2 C10 1.503(6) . ?
C17 O6 1.268(6) 2_667 ?
C17 C18 1.537(7) . ?
C6 C5 1.409(7) . ?
C6 C1 1.413(8) . ?
C6 C8 1.459(7) . ?
C8 H8 0.9300 . ?
C12 C11 1.529(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.521(8) . ?
C15 C14 1.526(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22 C23 1.526(7) . ?
C1 C2 1.409(7) . ?
C18 C20 1.507(8) . ?
C18 C21 1.509(8) . ?
C18 C19 1.548(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 C3 1.389(8) . ?
C4 C5 1.380(8) . ?
C4 C3 1.384(8) . ?
C4 H4 0.9300 . ?
C10 C9 1.513(7) 2_667 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C10 1.513(7) 2_667 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 C26 1.534(8) . ?
C23 C24 1.538(8) . ?
C23 C25 1.539(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?
O10 C28 1.428(15) . ?
O10 H10 0.8200 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O5W O6WB 1.548(5) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd1 O5 146.68(12) . . ?
O7 Gd1 O1W 79.31(12) . . ?
O5 Gd1 O1W 86.47(12) . . ?
O7 Gd1 O3 83.35(12) . . ?
O5 Gd1 O3 123.01(12) . . ?
O1W Gd1 O3 144.14(12) . . ?
O7 Gd1 O3 129.34(12) . 2_667 ?
O5 Gd1 O3 75.15(11) . 2_667 ?
O1W Gd1 O3 77.33(12) . 2_667 ?
O3 Gd1 O3 90.20(11) . 2_667 ?
O7 Gd1 O8 78.32(12) . . ?
O5 Gd1 O8 88.23(12) . . ?
O1W Gd1 O8 129.61(12) . . ?
O3 Gd1 O8 75.97(12) . . ?
O3 Gd1 O8 147.96(11) 2_667 . ?
O7 Gd1 O9 69.97(13) . . ?
O5 Gd1 O9 77.59(12) . . ?
O1W Gd1 O9 77.26(12) . . ?
O3 Gd1 O9 125.20(11) . . ?
O3 Gd1 O9 143.54(11) 2_667 . ?
O8 Gd1 O9 52.71(11) . . ?
O7 Gd1 O4 142.83(11) . 2_667 ?
O5 Gd1 O4 64.04(11) . 2_667 ?
O1W Gd1 O4 134.94(11) . 2_667 ?
O3 Gd1 O4 60.32(10) . 2_667 ?
O3 Gd1 O4 63.12(11) 2_667 2_667 ?
O8 Gd1 O4 85.04(11) . 2_667 ?
O9 Gd1 O4 123.59(12) . 2_667 ?
O7 Gd1 O4 72.73(12) . . ?
O5 Gd1 O4 135.03(11) . . ?
O1W Gd1 O4 81.92(12) . . ?
O3 Gd1 O4 62.95(11) . . ?
O3 Gd1 O4 59.94(11) 2_667 . ?
O8 Gd1 O4 131.56(11) . . ?
O9 Gd1 O4 139.89(11) . . ?
O4 Gd1 O4 95.25(10) 2_667 . ?
O7 Gd1 C22 70.46(14) . . ?
O5 Gd1 C22 83.92(14) . . ?
O1W Gd1 C22 103.18(14) . . ?
O3 Gd1 C22 100.16(13) . . ?
O3 Gd1 C22 159.01(13) 2_667 . ?
O8 Gd1 C22 26.48(13) . . ?
O9 Gd1 C22 26.35(13) . . ?
O4 Gd1 C22 106.37(14) 2_667 . ?
O4 Gd1 C22 141.03(12) . . ?
O7 Gd1 Co1 176.21(8) . . ?
O5 Gd1 Co1 33.83(8) . . ?
O1W Gd1 Co1 104.28(9) . . ?
O3 Gd1 Co1 94.22(9) . . ?
O3 Gd1 Co1 53.40(9) 2_667 . ?
O8 Gd1 Co1 98.28(9) . . ?
O9 Gd1 Co1 109.40(10) . . ?
O4 Gd1 Co1 34.27(7) 2_667 . ?
O4 Gd1 Co1 108.78(8) . . ?
C22 Gd1 Co1 107.22(11) . . ?
O7 Gd1 Gd1 111.59(10) . 2_667 ?
O5 Gd1 Gd1 101.73(9) . 2_667 ?
O1W Gd1 Gd1 114.68(9) . 2_667 ?
O3 Gd1 Gd1 45.20(8) . 2_667 ?
O3 Gd1 Gd1 45.00(8) 2_667 2_667 ?
O8 Gd1 Gd1 115.47(8) . 2_667 ?
O9 Gd1 Gd1 168.05(8) . 2_667 ?
O4 Gd1 Gd1 47.85(8) 2_667 2_667 ?
O4 Gd1 Gd1 47.39(8) . 2_667 ?
C22 Gd1 Gd1 141.93(11) . 2_667 ?
Co1 Gd1 Gd1 68.22(5) . 2_667 ?
N1 Co1 O1 90.22(17) . . ?
N1 Co1 O6 92.98(16) . . ?
O1 Co1 O6 88.33(15) . . ?
N1 Co1 O4 89.79(16) . 2_667 ?
O1 Co1 O4 178.37(15) . 2_667 ?
O6 Co1 O4 93.29(14) . 2_667 ?
N1 Co1 O5 89.28(16) . . ?
O1 Co1 O5 91.29(15) . . ?
O6 Co1 O5 177.71(15) . . ?
O4 Co1 O5 87.08(14) 2_667 . ?
N1 Co1 N2 175.13(17) . . ?
O1 Co1 N2 91.13(17) . . ?
O6 Co1 N2 91.73(16) . . ?
O4 Co1 N2 88.73(16) 2_667 . ?
O5 Co1 N2 86.02(16) . . ?
N1 Co1 Gd1 70.59(13) . . ?
O1 Co1 Gd1 129.86(11) . . ?
O6 Co1 Gd1 136.68(11) . . ?
O4 Co1 Gd1 48.67(10) 2_667 . ?
O5 Co1 Gd1 44.65(10) . . ?
N2 Co1 Gd1 105.05(12) . . ?
C17 O7 Gd1 144.6(3) . . ?
C11 O5 Co1 112.0(3) . . ?
C11 O5 Gd1 126.0(3) . . ?
Co1 O5 Gd1 101.52(14) . . ?
C17 O6 Co1 128.1(3) 2_667 . ?
N1 O3 Gd1 111.1(2) 2_667 . ?
N1 O3 Gd1 115.0(3) 2_667 2_667 ?
Gd1 O3 Gd1 89.80(11) . 2_667 ?
Gd1 O1W H1WA 110.3 . . ?
Gd1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.7 . . ?
C22 O9 Gd1 92.6(3) . . ?
C1 O1 Co1 118.6(3) . . ?
C22 O8 Gd1 94.2(3) . . ?
C9 O4 Co1 107.3(3) . 2_667 ?
C9 O4 Gd1 127.7(3) . 2_667 ?
Co1 O4 Gd1 97.05(13) 2_667 2_667 ?
C9 O4 Gd1 121.0(3) . . ?
Co1 O4 Gd1 116.45(15) 2_667 . ?
Gd1 O4 Gd1 84.75(10) 2_667 . ?
C2 O2 C7 117.6(4) . . ?
C8 N1 O3 118.7(4) . 2_667 ?
C8 N1 Co1 126.7(4) . . ?
O3 N1 Co1 114.5(3) 2_667 . ?
C12 N2 C13 110.5(4) . . ?
C12 N2 C10 112.3(4) . . ?
C13 N2 C10 112.3(4) . . ?
C12 N2 Co1 102.6(3) . . ?
C13 N2 Co1 112.8(3) . . ?
C10 N2 Co1 105.8(3) . . ?
O7 C17 O6 125.1(5) . 2_667 ?
O7 C17 C18 118.9(4) . . ?
O6 C17 C18 116.0(4) 2_667 . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C8 119.3(5) . . ?
C1 C6 C8 120.0(5) . . ?
N1 C8 C6 121.5(5) . . ?
N1 C8 H8 119.2 . . ?
C6 C8 H8 119.2 . . ?
N2 C12 C11 109.8(4) . . ?
N2 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 C14 116.9(4) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C16 C15 C14 113.3(5) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O9 C22 O8 119.9(5) . . ?
O9 C22 C23 121.0(4) . . ?
O8 C22 C23 119.0(4) . . ?
O9 C22 Gd1 61.0(3) . . ?
O8 C22 Gd1 59.3(3) . . ?
C23 C22 Gd1 174.6(4) . . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 C6 123.4(5) . . ?
C2 C1 C6 117.9(5) . . ?
C20 C18 C21 110.9(5) . . ?
C20 C18 C17 109.8(5) . . ?
C21 C18 C17 110.7(4) . . ?
C20 C18 C19 110.1(5) . . ?
C21 C18 C19 109.6(5) . . ?
C17 C18 C19 105.6(4) . . ?
C15 C14 C13 110.6(4) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O2 C2 C3 124.9(5) . . ?
O2 C2 C1 114.4(5) . . ?
C3 C2 C1 120.7(5) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N2 C10 C9 108.6(4) . 2_667 ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 2_667 . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 2_667 . ?
H10A C10 H10B 108.4 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O5 C11 C12 111.7(4) . . ?
O5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O4 C9 C10 109.1(4) . 2_667 ?
O4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 2_667 . ?
O4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 2_667 . ?
H9A C9 H9B 108.3 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 C26 110.5(5) . . ?
C22 C23 C24 109.1(5) . . ?
C26 C23 C24 109.9(5) . . ?
C22 C23 C25 106.7(5) . . ?
C26 C23 C25 110.3(5) . . ?
C24 C23 C25 110.4(5) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
C28 O10 H10 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6WB O5W H5WA 115.0 . . ?
O6WB O5W H5WB 129.7 . . ?
H5WA O5W H5WB 109.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.131



