# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_tnd525a2
_database_code_depnum_ccdc_archive 'CCDC 2105529'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H40 Co3 Dy N2 O24, N O3'
_chemical_formula_sum            'C41 H40 Co3 Dy N3 O27'
_chemical_formula_weight         1346.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2212(8)
_cell_length_b                   11.0914(10)
_cell_length_c                   22.1617(19)
_cell_angle_alpha                91.217(7)
_cell_angle_beta                 91.740(6)
_cell_angle_gamma                116.345(6)
_cell_volume                     2248.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4818
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.99
_shelx_estimated_absorpt_T_max   0.185
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    18.174
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.6887.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22277
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5021
_reflns_number_total             8044
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1066P)²+21.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
 O24-H24
 0.87 with sigma of 0.01
 O14-H14
 0.87 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 O20-H20
 0.87 with sigma of 0.01
 Dy1-H24
 2.780927 with sigma of 0.02
 Co2-H13
 2.749258 with sigma of 0.02
 Co2-H14
 2.837201 with sigma of 0.02
 Co4-H20
 2.81928 with sigma of 0.02
 C61-H14
 1.943423 with sigma of 0.02
 C60-H13
 1.916542 with sigma of 0.02
 C62-H16
 1.894298 with sigma of 0.02
 C63-H20
 1.95254 with sigma of 0.02
 Co3-H16
 2.747829 with sigma of 0.02
 C64-H24
 1.936981 with sigma of 0.02
3.a Rotating group:
 O15(H15a,H15b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C52(H52), C46(H46), C6(H6), C29(H29), C8(H8), C9(H9),
 C51(H51), C32(H32), C26(H26), C27(H27), C28(H28), C12(H12), C47(H47), C48(H48),
  C31(H31), C49(H49)
3.c Idealised Me refined as rotating group:
 C61(H61a,H61b,H61c), C64(H64a,H64b,H64c), C60(H60a,H60b,H60c), C62(H62a,H62b,
 H62c), C63(H63a,H63b,H63c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.22352(8) 0.70244(8) 0.73811(3) 0.0267(3) Uani 1 1 d D . . . .
Co2 Co 0.2514(2) 0.7119(2) 0.90037(9) 0.0282(5) Uani 1 1 d D . . . .
Co3 Co 0.3963(2) 0.5388(2) 0.65083(9) 0.0294(5) Uani 1 1 d D . . . .
Co4 Co -0.0137(2) 0.8185(2) 0.66020(9) 0.0282(5) Uani 1 1 d D . . . .
O10 O 0.0619(9) 0.8088(9) 0.7438(4) 0.027(2) Uani 1 1 d . . . . .
O3 O 0.2836(9) 0.5116(8) 0.7276(4) 0.0244(19) Uani 1 1 d . . . . .
O22 O 0.3847(10) 0.9430(8) 0.7269(4) 0.026(2) Uani 1 1 d . . . . .
O11 O 0.2290(9) 0.8177(8) 0.8314(4) 0.027(2) Uani 1 1 d . . . . .
O2 O 0.2295(9) 0.5841(9) 0.8294(4) 0.032(2) Uani 1 1 d . . . . .
O16 O 0.2254(10) 0.4231(9) 0.5859(4) 0.033(2) Uani 1 1 d D . . . .
H16 H 0.225(7) 0.360(10) 0.561(5) 0.049 Uiso 1 1 d D U . . .
O23 O 0.6087(10) 1.0425(9) 0.7562(4) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.2376(10) 0.5648(9) 0.9558(4) 0.032(2) Uani 1 1 d . . . . .
O12 O 0.2964(9) 0.8757(9) 0.9555(4) 0.031(2) Uani 1 1 d . . . . .
O25 O 0.6162(10) 0.6679(10) 0.8283(4) 0.039(2) Uani 1 1 d . . . . .
O24 O -0.0099(9) 0.5211(9) 0.7295(4) 0.030(2) Uani 1 1 d D . . . .
H24 H -0.073(4) 0.546(4) 0.714(6) 0.045 Uiso 1 1 d D U . . .
O14 O 0.0211(9) 0.6412(9) 0.9144(4) 0.033(2) Uani 1 1 d D . . . .
H14 H -0.035(3) 0.682(3) 0.910(5) 0.049 Uiso 1 1 d D U . . .
O6 O 0.3439(10) 0.6952(9) 0.6480(4) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.1281(9) 0.7471(9) 0.6427(4) 0.029(2) Uani 1 1 d . . . . .
O13 O 0.4822(10) 0.7689(9) 0.9047(4) 0.035(2) Uani 1 1 d D . . . .
H13 H 0.520(2) 0.715(3) 0.895(6) 0.052 Uiso 1 1 d D U . . .
O15 O 0.5940(10) 0.6393(10) 0.7060(4) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.571977 0.639816 0.743622 0.051 Uiso 1 1 d R U . . .
H15B H 0.636997 0.723942 0.697410 0.051 Uiso 1 1 d R U . . .
O9 O -0.1518(9) 0.8818(9) 0.6962(4) 0.032(2) Uani 1 1 d . . . . .
O8 O -0.0507(10) 0.8280(10) 0.5719(4) 0.036(2) Uani 1 1 d . . . . .
O17 O 0.1572(10) 1.0220(9) 0.6540(4) 0.036(2) Uani 1 1 d . . . . .
O20 O -0.1813(9) 0.6091(9) 0.6612(4) 0.035(2) Uani 1 1 d D . . . .
H20 H -0.255(6) 0.578(4) 0.685(3) 0.052 Uiso 1 1 d D U . . .
O21 O 0.4851(9) 0.8286(9) 0.7646(4) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.4095(10) 0.3645(10) 0.6636(4) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.4906(14) 0.9388(12) 0.7482(5) 0.031(3) Uani 1 1 d . . . . .
O5 O 0.5344(11) 0.6306(11) 0.5834(5) 0.046(3) Uani 1 1 d . . . . .
O18 O 0.0650(12) 1.1642(11) 0.6630(5) 0.052(3) Uani 1 1 d . . . . .
O19 O 0.1683(12) 1.1543(11) 0.5799(5) 0.047(3) Uani 1 1 d . . . . .
O26 O 0.8043(11) 0.6251(12) 0.8167(6) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.1289(12) 1.1136(11) 0.6322(6) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.3163(12) 0.4490(12) 0.8846(5) 0.019(3) Uani 1 1 d . . . . .
N3 N 0.7339(14) 0.6644(12) 0.8506(6) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.1777(14) 0.8276(13) 0.5400(6) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.3747(15) 0.3638(14) 0.7707(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.5440(13) 0.2073(13) 0.8754(6) 0.031(3) Uani 1 1 d . . . . .
H7 H 0.595228 0.154043 0.872568 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3177(13) 0.4553(12) 0.7733(6) 0.026(3) Uani 1 1 d . . . . .
C22 C 0.3275(14) 0.7406(12) 0.5948(5) 0.024(3) Uani 1 1 d . . . . .
O27 O 0.7677(14) 0.6983(12) 0.9046(6) 0.066(4) Uani 1 1 d . . . . .
C11 C 0.2770(14) 0.4784(14) 0.9428(6) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.282068 0.424843 0.974859 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2452(15) 0.9559(14) 0.9453(6) 0.030(3) Uani 1 1 d . . . . .
H52 H 0.263169 1.021855 0.976646 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4110(15) 0.7543(14) 0.5450(6) 0.031(3) Uani 1 1 d . . . . .
C5 C 0.4177(14) 0.3190(13) 0.8259(5) 0.026(3) Uani 1 1 d . . . . .
C44 C 0.1627(14) 0.9643(13) 0.8934(6) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.2896(14) 0.4982(13) 0.8319(6) 0.028(3) Uani 1 1 d . . . . .
C45 C 0.0813(13) 1.0410(13) 0.8978(6) 0.024(3) Uani 1 1 d . . . . .
C50 C -0.0038(15) 1.0421(13) 0.8467(6) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.3915(14) 0.3614(14) 0.8825(6) 0.032(3) Uani 1 1 d . . . . .
C46 C 0.0835(15) 1.1151(13) 0.9502(6) 0.031(3) Uani 1 1 d . . . . .
H46 H 0.142631 1.116685 0.984406 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1575(13) 0.8927(12) 0.8399(6) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.4938(16) 0.2419(14) 0.8240(6) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.511411 0.212368 0.785865 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4734(16) 0.8407(13) 0.4408(6) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.549364 0.813381 0.441541 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5210(15) 0.2492(15) 0.9315(7) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.556009 0.224174 0.966912 0.045 Uiso 1 1 calc R U . . .
C61 C -0.0694(16) 0.4972(13) 0.9135(7) 0.038(3) Uani 1 1 d D . . . .
H61A H -0.040427 0.454091 0.880972 0.056 Uiso 1 1 calc R U . . .
H61B H -0.172109 0.477978 0.906608 0.056 Uiso 1 1 calc R U . . .
H61C H -0.057132 0.461893 0.952328 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2051(15) 0.7756(13) 0.5930(6) 0.029(3) Uani 1 1 d . . . . .
C41 C -0.0154(14) 0.9657(13) 0.7927(6) 0.027(3) Uani 1 1 d . . . . .
C64 C -0.0823(15) 0.3796(14) 0.7415(8) 0.046(4) Uani 1 1 d D . . . .
H64A H -0.119571 0.327282 0.703318 0.069 Uiso 1 1 calc R U . . .
H64B H -0.163784 0.362167 0.767707 0.069 Uiso 1 1 calc R U . . .
H64C H -0.012701 0.353240 0.761551 0.069 Uiso 1 1 calc R U . . .
C42 C 0.0662(13) 0.8885(12) 0.7892(6) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.4466(16) 0.3282(14) 0.9363(7) 0.039(4) Uani 1 1 d . . . . .
H9 H 0.432904 0.359205 0.974749 0.047 Uiso 1 1 calc R U . . .
C51 C -0.1278(14) 0.9447(13) 0.7462(6) 0.030(3) Uani 1 1 d . . . . .
H51 H -0.191399 0.983904 0.754815 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0433(14) 0.8428(14) 0.5325(6) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.023425 0.866507 0.493553 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2677(15) 0.8522(14) 0.4908(6) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.2527(15) 0.9200(14) 0.4387(6) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.179473 0.950666 0.437692 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3389(16) 0.9422(15) 0.3906(6) 0.040(4) Uani 1 1 d . . . . .
H27 H 0.322792 0.984222 0.356128 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5984(15) 0.9052(12) 0.9086(7) 0.038(3) Uani 1 1 d D . . . .
H60A H 0.609691 0.944617 0.868804 0.058 Uiso 1 1 calc R U . . .
H60B H 0.690024 0.903919 0.922009 0.058 Uiso 1 1 calc R U . . .
H60C H 0.574166 0.959298 0.937639 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4542(16) 0.9018(15) 0.3920(7) 0.043(4) Uani 1 1 d . . . . .
H28 H 0.516105 0.918139 0.358904 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3972(14) 0.3126(15) 0.7129(7) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.403073 0.229472 0.713346 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3833(16) 0.8152(14) 0.4917(6) 0.032(3) Uani 1 1 d . . . . .
C47 C 0.0015(16) 1.1861(15) 0.9531(7) 0.043(4) Uani 1 1 d . . . . .
H47 H 0.001545 1.232472 0.989660 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0788(14) 1.1897(15) 0.9041(6) 0.037(3) Uani 1 1 d . . . . .
H48 H -0.133850 1.239582 0.906170 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5191(18) 0.7077(17) 0.5468(8) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.588677 0.738844 0.516285 0.061 Uiso 1 1 calc R U . . .
C49 C -0.0808(15) 1.1218(14) 0.8516(7) 0.039(4) Uani 1 1 d . . . . .
H49 H -0.135343 1.127936 0.817288 0.047 Uiso 1 1 calc R U . . .
C62 C 0.0923(16) 0.4285(15) 0.5811(7) 0.043(4) Uani 1 1 d D . . . .
H62A H 0.079531 0.457306 0.540719 0.065 Uiso 1 1 calc R U . . .
H62B H 0.090619 0.492951 0.611619 0.065 Uiso 1 1 calc R U . . .
H62C H 0.012860 0.339150 0.587425 0.065 Uiso 1 1 calc R U . . .
C63 C -0.2202(17) 0.5180(17) 0.6074(7) 0.051(4) Uani 1 1 d D . . . .
H63A H -0.272796 0.545511 0.577306 0.077 Uiso 1 1 calc R U . . .
H63B H -0.282597 0.425701 0.618804 0.077 Uiso 1 1 calc R U . . .
H63C H -0.130977 0.522248 0.590352 0.077 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 O10 2.424(8) . ?
Dy1 O3 2.460(8) . ?
Dy1 O22 2.459(9) . ?
Dy1 O11 2.393(8) . ?
Dy1 O2 2.450(9) . ?
Dy1 O24 2.339(9) . ?
Dy1 O6 2.396(8) . ?
Dy1 O7 2.453(8) . ?
Dy1 O21 2.450(9) . ?
Dy1 N1 2.821(14) . ?
Co2 O11 2.015(9) . ?
Co2 O2 2.033(9) . ?
Co2 O1 2.020(9) . ?
Co2 O12 2.034(9) . ?
Co2 O14 2.161(9) . ?
Co2 O13 2.152(9) . ?
Co3 O3 2.036(9) . ?
Co3 O16 2.132(9) . ?
Co3 O6 2.031(9) . ?
Co3 O15 2.148(9) . ?
Co3 O4 2.021(9) . ?
Co3 O5 2.044(10) . ?
Co4 O10 2.010(9) . ?
Co4 O7 1.980(8) . ?
Co4 O9 2.011(9) . ?
Co4 O8 1.995(10) . ?
Co4 O17 2.166(10) . ?
Co4 O20 2.192(10) . ?
O10 C42 1.310(14) . ?
O3 C3 1.317(14) . ?
O22 N1 1.188(13) . ?
O11 C43 1.344(14) . ?
O2 C2 1.344(15) . ?
O16 H16 0.876(10) . ?
O16 C62 1.389(16) . ?
O23 N1 1.248(14) . ?
O1 C11 1.225(15) . ?
O12 C52 1.237(15) . ?
O25 N3 1.303(14) . ?
O24 H24 0.873(10) . ?
O24 C64 1.442(15) . ?
O14 H14 0.879(10) . ?
O14 C61 1.448(15) . ?
O6 C22 1.326(14) . ?
O7 C23 1.333(15) . ?
O13 H13 0.875(10) . ?
O13 C60 1.449(15) . ?
O15 H15A 0.8705 . ?
O15 H15B 0.8698 . ?
O9 C51 1.254(15) . ?
O8 C32 1.277(15) . ?
O17 N2 1.273(13) . ?
O20 H20 0.878(10) . ?
O20 C63 1.471(17) . ?
O21 N1 1.261(13) . ?
O4 C12 1.231(17) . ?
O5 C31 1.248(17) . ?
O18 N2 1.243(15) . ?
O19 N2 1.264(15) . ?
O26 N3 1.253(16) . ?
C1 C11 1.437(17) . ?
C1 C2 1.369(17) . ?
C1 C10 1.483(17) . ?
N3 O27 1.240(16) . ?
C24 C23 1.394(17) . ?
C24 C32 1.461(17) . ?
C24 C25 1.400(18) . ?
C4 C3 1.377(17) . ?
C4 C5 1.457(17) . ?
C4 C12 1.455(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.367(18) . ?
C7 C8 1.379(19) . ?
C3 C2 1.454(17) . ?
C22 C21 1.385(18) . ?
C22 C23 1.465(17) . ?
C11 H11 0.9500 . ?
C52 H52 0.9500 . ?
C52 C44 1.436(18) . ?
C21 C30 1.455(17) . ?
C21 C31 1.412(19) . ?
C5 C10 1.406(18) . ?
C5 C6 1.389(18) . ?
C44 C45 1.434(17) . ?
C44 C43 1.398(17) . ?
C45 C50 1.412(17) . ?
C45 C46 1.401(17) . ?
C50 C41 1.422(17) . ?
C50 C49 1.425(17) . ?
C10 C9 1.426(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(18) . ?
C43 C42 1.426(17) . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.344(19) . ?
C29 C30 1.431(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C41 C42 1.439(17) . ?
C41 C51 1.456(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C9 H9 0.9500 . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
C25 C26 1.432(18) . ?
C25 C30 1.412(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.361(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.434(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C28 H28 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.35(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.367(19) . ?
C31 H31 0.9500 . ?
C49 H49 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
O10 Dy1 O3 155.3(3) . . ?
O10 Dy1 O22 75.7(3) . . ?
O10 Dy1 O2 113.1(3) . . ?
O10 Dy1 O7 62.4(3) . . ?
O10 Dy1 O21 121.1(3) . . ?
O10 Dy1 N1 97.6(3) . . ?
O3 Dy1 N1 107.0(3) . . ?
O22 Dy1 O3 128.2(3) . . ?
O22 Dy1 N1 24.8(3) . . ?
O11 Dy1 O10 63.0(3) . . ?
O11 Dy1 O3 125.1(3) . . ?
O11 Dy1 O22 72.4(3) . . ?
O11 Dy1 O2 64.7(3) . . ?
O11 Dy1 O6 148.2(3) . . ?
O11 Dy1 O7 122.5(3) . . ?
O11 Dy1 O21 76.6(3) . . ?
O11 Dy1 N1 72.3(3) . . ?
O2 Dy1 O3 62.2(3) . . ?
O2 Dy1 O22 122.5(3) . . ?
O2 Dy1 O7 158.4(3) . . ?
O2 Dy1 N1 103.2(3) . . ?
O24 Dy1 O10 76.4(3) . . ?
O24 Dy1 O3 78.9(3) . . ?
O24 Dy1 O22 149.6(3) . . ?
O24 Dy1 O11 105.0(3) . . ?
O24 Dy1 O2 79.9(3) . . ?
O24 Dy1 O6 106.6(3) . . ?
O24 Dy1 O7 78.5(3) . . ?
O24 Dy1 O21 159.0(3) . . ?
O24 Dy1 N1 174.1(3) . . ?
O6 Dy1 O10 122.7(3) . . ?
O6 Dy1 O3 64.7(3) . . ?
O6 Dy1 O22 78.9(3) . . ?
O6 Dy1 O2 123.8(3) . . ?
O6 Dy1 O7 62.5(3) . . ?
O6 Dy1 O21 74.8(3) . . ?
O6 Dy1 N1 76.0(3) . . ?
O7 Dy1 O3 112.1(3) . . ?
O7 Dy1 O22 78.0(3) . . ?
O7 Dy1 N1 98.3(3) . . ?
O21 Dy1 O3 83.2(3) . . ?
O21 Dy1 O22 51.3(3) . . ?
O21 Dy1 O2 82.1(3) . . ?
O21 Dy1 O7 118.8(3) . . ?
O21 Dy1 N1 26.5(3) . . ?
O11 Co2 O2 79.7(3) . . ?
O11 Co2 O1 165.1(4) . . ?
O11 Co2 O12 87.7(3) . . ?
O11 Co2 O14 88.0(3) . . ?
O11 Co2 O13 103.1(4) . . ?
O2 Co2 O12 165.4(4) . . ?
O2 Co2 O14 97.0(4) . . ?
O2 Co2 O13 88.6(3) . . ?
O1 Co2 O2 87.9(4) . . ?
O1 Co2 O12 105.5(4) . . ?
O1 Co2 O14 85.3(4) . . ?
O1 Co2 O13 84.7(4) . . ?
O12 Co2 O14 89.7(3) . . ?
O12 Co2 O13 87.2(4) . . ?
O13 Co2 O14 168.3(4) . . ?
O3 Co3 O16 101.5(4) . . ?
O3 Co3 O15 87.8(3) . . ?
O3 Co3 O5 161.1(4) . . ?
O16 Co3 O15 168.2(3) . . ?
O6 Co3 O3 79.4(3) . . ?
O6 Co3 O16 91.8(3) . . ?
O6 Co3 O15 97.0(4) . . ?
O6 Co3 O5 85.9(4) . . ?
O4 Co3 O3 89.8(3) . . ?
O4 Co3 O16 84.9(4) . . ?
O4 Co3 O6 167.8(4) . . ?
O4 Co3 O15 88.0(4) . . ?
O4 Co3 O5 105.8(4) . . ?
O5 Co3 O16 90.8(4) . . ?
O5 Co3 O15 82.2(4) . . ?
O10 Co4 O9 89.4(3) . . ?
O10 Co4 O17 90.3(4) . . ?
O10 Co4 O20 91.7(4) . . ?
O7 Co4 O10 78.6(3) . . ?
O7 Co4 O9 167.8(4) . . ?
O7 Co4 O8 90.3(4) . . ?
O7 Co4 O17 90.0(4) . . ?
O7 Co4 O20 87.3(4) . . ?
O9 Co4 O17 92.7(4) . . ?
O9 Co4 O20 90.4(4) . . ?
O8 Co4 O10 168.2(4) . . ?
O8 Co4 O9 101.8(4) . . ?
O8 Co4 O17 85.5(4) . . ?
O8 Co4 O20 92.0(4) . . ?
O17 Co4 O20 176.3(4) . . ?
Co4 O10 Dy1 109.3(4) . . ?
C42 O10 Dy1 123.3(8) . . ?
C42 O10 Co4 123.2(8) . . ?
Co3 O3 Dy1 106.6(3) . . ?
C3 O3 Dy1 124.3(7) . . ?
C3 O3 Co3 118.6(7) . . ?
N1 O22 Dy1 95.0(8) . . ?
Co2 O11 Dy1 108.9(3) . . ?
C43 O11 Dy1 124.3(7) . . ?
C43 O11 Co2 119.0(8) . . ?
Co2 O2 Dy1 106.2(4) . . ?
C2 O2 Dy1 122.9(8) . . ?
C2 O2 Co2 121.2(8) . . ?
Co3 O16 H16 125.1(18) . . ?
C62 O16 Co3 124.1(8) . . ?
C62 O16 H16 110.5(19) . . ?
C11 O1 Co2 124.0(9) . . ?
C52 O12 Co2 122.4(9) . . ?
Dy1 O24 H24 110.7(16) . . ?
C64 O24 Dy1 139.6(7) . . ?
C64 O24 H24 109.7(16) . . ?
Co2 O14 H14 131(2) . . ?
C61 O14 Co2 117.6(7) . . ?
C61 O14 H14 109(2) . . ?
Co3 O6 Dy1 109.1(4) . . ?
C22 O6 Dy1 126.3(7) . . ?
C22 O6 Co3 119.1(7) . . ?
Co4 O7 Dy1 109.2(3) . . ?
C23 O7 Dy1 121.8(7) . . ?
C23 O7 Co4 122.8(8) . . ?
Co2 O13 H13 124(2) . . ?
C60 O13 Co2 126.1(8) . . ?
C60 O13 H13 108(2) . . ?
Co3 O15 H15A 109.2 . . ?
Co3 O15 H15B 109.3 . . ?
H15A O15 H15B 104.5 . . ?
C51 O9 Co4 123.7(8) . . ?
C32 O8 Co4 123.4(8) . . ?
N2 O17 Co4 120.7(8) . . ?
Co4 O20 H20 126(2) . . ?
C63 O20 Co4 121.9(9) . . ?
C63 O20 H20 108(2) . . ?
N1 O21 Dy1 93.4(7) . . ?
C12 O4 Co3 123.6(9) . . ?
O22 N1 Dy1 60.2(7) . . ?
O22 N1 O23 121.5(11) . . ?
O22 N1 O21 120.3(12) . . ?
O23 N1 Dy1 176.3(8) . . ?
O23 N1 O21 118.2(11) . . ?
O21 N1 Dy1 60.1(7) . . ?
C31 O5 Co3 125.2(9) . . ?
O18 N2 O17 119.7(12) . . ?
O18 N2 O19 120.4(11) . . ?
O19 N2 O17 120.0(12) . . ?
C11 C1 C10 117.1(11) . . ?
C2 C1 C11 123.7(11) . . ?
C2 C1 C10 119.1(11) . . ?
O26 N3 O25 118.4(13) . . ?
O27 N3 O25 117.5(13) . . ?
O27 N3 O26 124.0(13) . . ?
C23 C24 C32 119.5(12) . . ?
C23 C24 C25 121.7(12) . . ?
C25 C24 C32 118.4(12) . . ?
C3 C4 C5 120.5(12) . . ?
C3 C4 C12 121.0(13) . . ?
C12 C4 C5 118.5(11) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(13) . . ?
C8 C7 H7 119.7 . . ?
O3 C3 C4 127.3(12) . . ?
O3 C3 C2 113.6(11) . . ?
C4 C3 C2 119.1(12) . . ?
O6 C22 C21 126.6(11) . . ?
O6 C22 C23 111.9(11) . . ?
C21 C22 C23 121.5(11) . . ?
O1 C11 C1 127.2(13) . . ?
O1 C11 H11 116.4 . . ?
C1 C11 H11 116.4 . . ?
O12 C52 H52 115.1 . . ?
O12 C52 C44 129.8(12) . . ?
C44 C52 H52 115.1 . . ?
C22 C21 C30 118.7(11) . . ?
C22 C21 C31 119.6(12) . . ?
C31 C21 C30 121.6(13) . . ?
C10 C5 C4 120.1(12) . . ?
C6 C5 C4 121.2(12) . . ?
C6 C5 C10 118.6(12) . . ?
C45 C44 C52 119.5(12) . . ?
C43 C44 C52 119.6(12) . . ?
C43 C44 C45 120.9(12) . . ?
O2 C2 C1 123.6(11) . . ?
O2 C2 C3 114.4(11) . . ?
C1 C2 C3 121.9(11) . . ?
C50 C45 C44 118.0(11) . . ?
C46 C45 C44 123.1(12) . . ?
C46 C45 C50 118.9(11) . . ?
C45 C50 C41 122.0(11) . . ?
C45 C50 C49 117.0(12) . . ?
C41 C50 C49 120.9(13) . . ?
C5 C10 C1 118.6(12) . . ?
C5 C10 C9 119.8(12) . . ?
C9 C10 C1 121.5(12) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(13) . . ?
C47 C46 H46 119.3 . . ?
O11 C43 C44 125.3(12) . . ?
O11 C43 C42 113.4(11) . . ?
C44 C43 C42 121.3(12) . . ?
C7 C6 C5 121.8(13) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(13) . . ?
C30 C29 H29 118.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(13) . . ?
C9 C8 H8 119.9 . . ?
O14 C61 H61A 109.5 . . ?
O14 C61 H61B 109.5 . . ?
O14 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O7 C23 C24 127.6(12) . . ?
O7 C23 C22 114.5(10) . . ?
C24 C23 C22 117.8(12) . . ?
C50 C41 C42 119.2(12) . . ?
C50 C41 C51 120.5(11) . . ?
C42 C41 C51 119.3(11) . . ?
O24 C64 H64A 109.5 . . ?
O24 C64 H64B 109.5 . . ?
O24 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C42 C43 115.1(11) . . ?
O10 C42 C41 126.3(12) . . ?
C43 C42 C41 118.6(11) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 118.9(14) . . ?
C8 C9 H9 120.5 . . ?
O9 C51 C41 128.6(11) . . ?
O9 C51 H51 115.7 . . ?
C41 C51 H51 115.7 . . ?
O8 C32 C24 127.9(12) . . ?
O8 C32 H32 116.0 . . ?
C24 C32 H32 116.0 . . ?
C24 C25 C26 122.8(12) . . ?
C24 C25 C30 120.6(12) . . ?
C30 C25 C26 116.5(12) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.8(12) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(13) . . ?
C28 C27 H27 120.1 . . ?
O13 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
O13 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C29 C28 C27 119.0(14) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O4 C12 C4 127.5(13) . . ?
O4 C12 H12 116.3 . . ?
C4 C12 H12 116.3 . . ?
C29 C30 C21 120.9(12) . . ?
C25 C30 C21 119.4(12) . . ?
C25 C30 C29 119.7(12) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(14) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(13) . . ?
C49 C48 H48 119.9 . . ?
O5 C31 C21 127.9(14) . . ?
O5 C31 H31 116.0 . . ?
C21 C31 H31 116.0 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.1(14) . . ?
C48 C49 H49 119.0 . . ?
O16 C62 H62A 109.5 . . ?
O16 C62 H62B 109.5 . . ?
O16 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O20 C63 H63A 109.5 . . ?
O20 C63 H63B 109.5 . . ?
O20 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
Dy1 O10 C42 C43 -9.3(14) . . . . ?
Dy1 O10 C42 C41 173.1(9) . . . . ?
Dy1 O3 C3 C4 -168.7(10) . . . . ?
Dy1 O3 C3 C2 11.3(14) . . . . ?
Dy1 O22 N1 O23 -176.2(9) . . . . ?
Dy1 O22 N1 O21 2.0(10) . . . . ?
Dy1 O11 C43 C44 -177.9(9) . . . . ?
Dy1 O11 C43 C42 5.1(14) . . . . ?
Dy1 O2 C2 C1 168.5(9) . . . . ?
Dy1 O2 C2 C3 -14.6(15) . . . . ?
Dy1 O6 C22 C21 170.2(10) . . . . ?
Dy1 O6 C22 C23 -10.5(15) . . . . ?
Dy1 O7 C23 C24 -166.6(10) . . . . ?
Dy1 O7 C23 C22 16.7(14) . . . . ?
Dy1 O21 N1 O22 -2.0(10) . . . . ?
Dy1 O21 N1 O23 176.3(9) . . . . ?
Co2 O11 C43 C44 36.4(15) . . . . ?
Co2 O11 C43 C42 -140.6(9) . . . . ?
Co2 O2 C2 C1 27.1(17) . . . . ?
Co2 O2 C2 C3 -156.0(8) . . . . ?
Co2 O1 C11 C1 -11.2(19) . . . . ?
Co2 O12 C52 C44 -8(2) . . . . ?
Co3 O3 C3 C4 -28.8(17) . . . . ?
Co3 O3 C3 C2 151.2(9) . . . . ?
Co3 O6 C22 C21 -38.9(17) . . . . ?
Co3 O6 C22 C23 140.4(9) . . . . ?
Co3 O4 C12 C4 -1(2) . . . . ?
Co3 O5 C31 C21 4(3) . . . . ?
Co4 O10 C42 C43 -163.8(8) . . . . ?
Co4 O10 C42 C41 18.7(17) . . . . ?
Co4 O7 C23 C24 -17.2(18) . . . . ?
Co4 O7 C23 C22 166.2(8) . . . . ?
Co4 O9 C51 C41 -12(2) . . . . ?
Co4 O8 C32 C24 14(2) . . . . ?
Co4 O17 N2 O18 75.6(13) . . . . ?
Co4 O17 N2 O19 -105.7(12) . . . . ?
O3 C3 C2 O2 2.1(16) . . . . ?
O3 C3 C2 C1 179.1(11) . . . . ?
O11 C43 C42 O10 2.7(15) . . . . ?
O11 C43 C42 C41 -179.6(10) . . . . ?
O12 C52 C44 C45 163.1(13) . . . . ?
O12 C52 C44 C43 -14(2) . . . . ?
O6 C22 C21 C30 -175.6(12) . . . . ?
O6 C22 C21 C31 5(2) . . . . ?
O6 C22 C23 O7 -4.4(16) . . . . ?
O6 C22 C23 C24 178.6(11) . . . . ?
C1 C10 C9 C8 -177.8(12) . . . . ?
C24 C25 C26 C27 -179.0(14) . . . . ?
C24 C25 C30 C21 -2(2) . . . . ?
C24 C25 C30 C29 179.6(13) . . . . ?
C4 C3 C2 O2 -177.9(12) . . . . ?
C4 C3 C2 C1 -0.9(19) . . . . ?
C4 C5 C10 C1 1.6(19) . . . . ?
C4 C5 C10 C9 -173.8(13) . . . . ?
C4 C5 C6 C7 175.2(13) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C3 C4 C5 C10 5(2) . . . . ?
C3 C4 C5 C6 -170.9(13) . . . . ?
C3 C4 C12 O4 22(2) . . . . ?
C22 C21 C30 C29 175.4(13) . . . . ?
C22 C21 C30 C25 -3(2) . . . . ?
C22 C21 C31 O5 15(3) . . . . ?
C11 C1 C2 O2 3(2) . . . . ?
C11 C1 C2 C3 -173.7(12) . . . . ?
C11 C1 C10 C5 173.4(12) . . . . ?
C11 C1 C10 C9 -11.2(18) . . . . ?
C52 C44 C45 C50 -177.2(12) . . . . ?
C52 C44 C45 C46 3(2) . . . . ?
C52 C44 C43 O11 -3(2) . . . . ?
C52 C44 C43 C42 174.2(12) . . . . ?
C21 C22 C23 O7 175.0(12) . . . . ?
C21 C22 C23 C24 -2.0(19) . . . . ?
C5 C4 C3 O3 175.0(12) . . . . ?
C5 C4 C3 C2 -5(2) . . . . ?
C5 C4 C12 O4 -156.8(13) . . . . ?
C5 C10 C9 C8 -2(2) . . . . ?
C44 C45 C50 C41 3(2) . . . . ?
C44 C45 C50 C49 -178.4(12) . . . . ?
C44 C45 C46 C47 -178.9(13) . . . . ?
C44 C43 C42 O10 -174.4(11) . . . . ?
C44 C43 C42 C41 3.3(18) . . . . ?
C2 C1 C11 O1 -13(2) . . . . ?
C2 C1 C10 C5 -7.4(18) . . . . ?
C2 C1 C10 C9 168.0(13) . . . . ?
C45 C44 C43 O11 -179.7(11) . . . . ?
C45 C44 C43 C42 -2.9(19) . . . . ?
C45 C50 C41 C42 -2(2) . . . . ?
C45 C50 C41 C51 166.2(12) . . . . ?
C45 C50 C49 C48 -3(2) . . . . ?
C45 C46 C47 C48 -3(2) . . . . ?
C50 C45 C46 C47 2(2) . . . . ?
C50 C41 C42 O10 176.8(12) . . . . ?
C50 C41 C42 C43 -0.7(18) . . . . ?
C50 C41 C51 O9 179.1(13) . . . . ?
C10 C1 C11 O1 166.7(13) . . . . ?
C10 C1 C2 O2 -176.2(11) . . . . ?
C10 C1 C2 C3 7.2(18) . . . . ?
C10 C5 C6 C7 0(2) . . . . ?
C46 C45 C50 C41 -177.8(13) . . . . ?
C46 C45 C50 C49 1.1(19) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C43 C44 C45 C50 -0.1(19) . . . . ?
C43 C44 C45 C46 -179.6(13) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C6 C5 C10 C1 177.2(12) . . . . ?
C6 C5 C10 C9 2(2) . . . . ?
C8 C7 C6 C5 0(2) . . . . ?
C23 C24 C32 O8 9(2) . . . . ?
C23 C24 C25 C26 -172.5(13) . . . . ?
C23 C24 C25 C30 5(2) . . . . ?
C23 C22 C21 C30 5(2) . . . . ?
C23 C22 C21 C31 -174.1(13) . . . . ?
C41 C50 C49 C48 175.9(14) . . . . ?
C42 C41 C51 O9 -12(2) . . . . ?
C51 C41 C42 O10 8.1(19) . . . . ?
C51 C41 C42 C43 -169.3(12) . . . . ?
C32 C24 C23 O7 -7(2) . . . . ?
C32 C24 C23 C22 169.9(12) . . . . ?
C32 C24 C25 C26 14(2) . . . . ?
C32 C24 C25 C30 -168.1(13) . . . . ?
C25 C24 C23 O7 -179.6(13) . . . . ?
C25 C24 C23 C22 -3.1(19) . . . . ?
C25 C24 C32 O8 -178.3(14) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C25 C30 C21 175.9(13) . . . . ?
C26 C25 C30 C29 -3(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C28 C29 C30 C21 -177.2(14) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C12 C4 C3 O3 -3(2) . . . . ?
C12 C4 C3 C2 176.7(12) . . . . ?
C12 C4 C5 C10 -177.1(13) . . . . ?
C12 C4 C5 C6 7(2) . . . . ?
C30 C21 C31 O5 -164.1(16) . . . . ?
C30 C29 C28 C27 0(2) . . . . ?
C30 C25 C26 C27 3(2) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C31 C21 C30 C29 -5(2) . . . . ?
C31 C21 C30 C25 175.9(14) . . . . ?
C49 C50 C41 C42 178.9(12) . . . . ?
C49 C50 C41 C51 -13(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tnd525a5
_database_code_depnum_ccdc_archive 'CCDC 2105530'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Co3 Gd N3 O25'
_chemical_formula_sum            'C40 H34 Co3 Gd N3 O25'
_chemical_formula_weight         1290.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1882(12)
_cell_length_b                   10.2651(13)
_cell_length_c                   23.231(3)
_cell_angle_alpha                86.370(8)
_cell_angle_beta                 84.284(8)
_cell_angle_gamma                65.297(8)
_cell_volume                     2195.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      3.83
_shelx_estimated_absorpt_T_max   0.174
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    19.214
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.5966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76045
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5722
_reflns_number_total             7796
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00060(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O14-H14
 0.87 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 C62-H15
 1.931098 with sigma of 0.02
 C60-H13
 1.935026 with sigma of 0.02
 C63-H16
 1.87848 with sigma of 0.02
 Co2-H13
 2.638926 with sigma of 0.02
 Co3-H15
 2.641059 with sigma of 0.02
 C61-H14
 1.915442 with sigma of 0.02
 Co3-H16
 2.644399 with sigma of 0.02
 Co2-H14
 2.657869 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C52(H52), C26(H26), C46(H46), C29(H29), C11(H11), C47(H47), C49(H49),
 C31(H31), C51(H51), C12(H12), C27(H27), C48(H48), C9(H9), C32(H32), C6(H6),
 C28(H28), C7(H7), C8(H8)
3.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.24690(4) 0.36370(5) 0.27581(2) 0.03438(18) Uani 1 1 d . . . . .
Co3 Co 0.00906(12) 0.19802(13) 0.34654(5) 0.0379(3) Uani 1 1 d D . . . .
Co2 Co 0.27316(12) 0.41089(14) 0.11772(5) 0.0392(3) Uani 1 1 d D . . . .
Co4 Co 0.43168(13) 0.50568(14) 0.36395(5) 0.0411(3) Uani 1 1 d . . . . .
O11 O 0.3898(5) 0.3964(5) 0.18419(19) 0.0357(12) Uani 1 1 d . . . . .
O2 O 0.1337(5) 0.3880(5) 0.18057(19) 0.0347(12) Uani 1 1 d . . . . .
O7 O 0.3335(6) 0.3714(6) 0.3678(2) 0.0423(13) Uani 1 1 d . . . . .
O3 O 0.0377(5) 0.2924(5) 0.2707(2) 0.0353(12) Uani 1 1 d . . . . .
O10 O 0.4356(5) 0.4647(5) 0.2811(2) 0.0376(12) Uani 1 1 d . . . . .
O6 O 0.1758(5) 0.2424(5) 0.36161(19) 0.0362(12) Uani 1 1 d . . . . .
O23 O 0.3429(5) 0.1344(6) 0.2261(2) 0.0431(13) Uani 1 1 d . . . . .
O20 O 0.1483(5) 0.6189(6) 0.2464(2) 0.0454(13) Uani 1 1 d . . . . .
O1 O 0.1337(6) 0.4352(6) 0.0580(2) 0.0466(14) Uani 1 1 d . . . . .
O12 O 0.4327(6) 0.4156(6) 0.0607(2) 0.0499(15) Uani 1 1 d . . . . .
O8 O 0.5831(5) 0.3558(6) 0.4129(2) 0.0444(13) Uani 1 1 d . . . . .
O14 O 0.3644(6) 0.1831(6) 0.1095(2) 0.0495(14) Uani 1 1 d D . . . .
H14 H 0.378(9) 0.132(2) 0.1418(7) 0.074 Uiso 1 1 d D U . . .
O4 O -0.1664(6) 0.1848(6) 0.3193(2) 0.0494(14) Uani 1 1 d . . . . .
O24 O 0.4860(6) 0.1545(6) 0.2831(2) 0.0445(13) Uani 1 1 d . . . . .
O13 O 0.1787(6) 0.6382(6) 0.1296(2) 0.0512(15) Uani 1 1 d D . . . .
H13 H 0.146(8) 0.661(3) 0.1656(10) 0.077 Uiso 1 1 d D U . . .
O15 O -0.1461(6) 0.3807(7) 0.3892(3) 0.0554(15) Uani 1 1 d D . . . .
H15 H -0.235(2) 0.386(6) 0.394(3) 0.083 Uiso 1 1 d D U . . .
O5 O 0.0274(6) 0.0877(7) 0.4220(2) 0.0551(16) Uani 1 1 d . . . . .
O9 O 0.5647(6) 0.6011(7) 0.3424(2) 0.0532(16) Uani 1 1 d . . . . .
O17 O 0.3336(7) 0.6059(7) 0.4441(2) 0.0612(17) Uani 1 1 d . . . . .
O21 O 0.0195(6) 0.5631(7) 0.3140(3) 0.0625(17) Uani 1 1 d . . . . .
O25 O 0.5583(7) -0.0386(8) 0.2333(3) 0.0650(17) Uani 1 1 d . . . . .
N3 N 0.4668(8) 0.0794(8) 0.2477(3) 0.0460(17) Uani 1 1 d . . . . .
O22 O -0.0620(7) 0.7829(8) 0.2771(3) 0.0673(18) Uani 1 1 d . . . . .
N2 N 0.0315(8) 0.6582(9) 0.2796(3) 0.0486(18) Uani 1 1 d . . . . .
O18 O 0.2254(7) 0.6992(7) 0.3685(3) 0.0734(19) Uani 1 1 d . . . . .
C43 C 0.4760(8) 0.4626(8) 0.1814(3) 0.0334(17) Uani 1 1 d . . . . .
O16 O 0.1402(8) -0.0154(7) 0.3133(3) 0.0720(19) Uani 1 1 d D . . . .
H16 H 0.161(10) -0.081(2) 0.3408(9) 0.108 Uiso 1 1 d D U . . .
C2 C 0.0495(7) 0.3268(8) 0.1707(3) 0.0344(17) Uani 1 1 d . . . . .
C45 C 0.6343(8) 0.5731(8) 0.1323(3) 0.0370(18) Uani 1 1 d . . . . .
C52 C 0.5278(8) 0.4515(9) 0.0746(3) 0.044(2) Uani 1 1 d . . . . .
H52 H 0.600625 0.446881 0.044847 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2029(7) 0.1514(8) 0.4607(3) 0.0337(17) Uani 1 1 d . . . . .
C30 C 0.2790(7) 0.1371(8) 0.5123(3) 0.0342(17) Uani 1 1 d . . . . .
C26 C 0.4683(8) 0.1639(8) 0.5599(3) 0.0382(18) Uani 1 1 d . . . . .
H26 H 0.543790 0.195582 0.559081 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3932(8) 0.1830(8) 0.5106(3) 0.0328(17) Uani 1 1 d . . . . .
C46 C 0.6893(8) 0.6231(8) 0.0814(3) 0.0410(19) Uani 1 1 d . . . . .
H46 H 0.662642 0.610436 0.044777 0.049 Uiso 1 1 calc R U . . .
C1 C 0.0086(7) 0.3132(8) 0.1160(3) 0.0352(18) Uani 1 1 d . . . . .
C50 C 0.6697(7) 0.6018(8) 0.1864(3) 0.0342(17) Uani 1 1 d . . . . .
C29 C 0.2437(8) 0.0780(8) 0.5653(3) 0.0400(19) Uani 1 1 d . . . . .
H29 H 0.164963 0.050628 0.568164 0.048 Uiso 1 1 calc R U . . .
C3 C -0.0088(8) 0.2746(8) 0.2226(3) 0.0338(17) Uani 1 1 d . . . . .
C24 C 0.4224(7) 0.2568(8) 0.4588(3) 0.0346(17) Uani 1 1 d . . . . .
C41 C 0.5982(8) 0.5673(8) 0.2399(3) 0.0363(18) Uani 1 1 d . . . . .
C44 C 0.5417(7) 0.4987(8) 0.1293(3) 0.0334(17) Uani 1 1 d . . . . .
C10 C -0.0802(8) 0.2336(9) 0.1106(3) 0.0400(19) Uani 1 1 d . . . . .
C23 C 0.3313(8) 0.2893(8) 0.4134(3) 0.0343(17) Uani 1 1 d . . . . .
C4 C -0.1090(8) 0.2159(8) 0.2180(3) 0.0364(18) Uani 1 1 d . . . . .
C22 C 0.2305(8) 0.2246(8) 0.4119(3) 0.0368(18) Uani 1 1 d . . . . .
C5 C -0.1385(8) 0.1872(8) 0.1611(3) 0.0391(18) Uani 1 1 d . . . . .
C42 C 0.5047(7) 0.5009(8) 0.2365(3) 0.0316(17) Uani 1 1 d . . . . .
C11 C 0.0409(8) 0.3852(9) 0.0659(3) 0.044(2) Uani 1 1 d . . . . .
H11 H -0.015773 0.396612 0.034337 0.053 Uiso 1 1 calc R U . . .
N1 N 0.2227(10) 0.6982(10) 0.4232(4) 0.064(2) Uani 1 1 d . . . . .
C47 C 0.7801(9) 0.6893(9) 0.0843(4) 0.049(2) Uani 1 1 d . . . . .
H47 H 0.817327 0.720551 0.049645 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7628(8) 0.6693(8) 0.1877(3) 0.0401(19) Uani 1 1 d . . . . .
H49 H 0.788152 0.686476 0.223880 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1077(8) 0.0816(9) 0.4604(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.104874 0.023245 0.493474 0.059 Uiso 1 1 calc R U . . .
O19 O 0.1234(9) 0.7804(9) 0.4545(4) 0.103(3) Uani 1 1 d . . . . .
C51 C 0.6228(9) 0.6111(10) 0.2937(3) 0.049(2) Uani 1 1 d . . . . .
H51 H 0.691064 0.652361 0.291875 0.059 Uiso 1 1 calc R U . . .
C12 C -0.1915(9) 0.1898(9) 0.2686(4) 0.047(2) Uani 1 1 d . . . . .
H12 H -0.274423 0.175036 0.261547 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4349(9) 0.1002(9) 0.6095(3) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.490124 0.084013 0.641923 0.053 Uiso 1 1 calc R U . . .
C48 C 0.8186(8) 0.7114(9) 0.1371(3) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.883584 0.755645 0.138431 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1000(9) 0.1940(9) 0.0565(4) 0.051(2) Uani 1 1 d . . . . .
H9 H -0.055568 0.219724 0.022460 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5533(9) 0.2786(9) 0.4514(3) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.623922 0.230299 0.478190 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2188(9) 0.1048(9) 0.1539(4) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.257940 0.070912 0.187302 0.057 Uiso 1 1 calc R U . . .
C62 C -0.1359(9) 0.4808(10) 0.4274(4) 0.058(2) Uani 1 1 d D . . . .
H62A H -0.049766 0.498271 0.414980 0.087 Uiso 1 1 calc R U . . .
H62B H -0.128530 0.440930 0.466973 0.087 Uiso 1 1 calc R U . . .
H62C H -0.222637 0.571372 0.426101 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3214(8) 0.0596(9) 0.6124(3) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.296696 0.018594 0.647255 0.054 Uiso 1 1 calc R U . . .
C7 C -0.2413(9) 0.0732(9) 0.1007(4) 0.052(2) Uani 1 1 d . . . . .
H7 H -0.297244 0.020094 0.097344 0.062 Uiso 1 1 calc R U . . .
C8 C -0.1828(9) 0.1183(10) 0.0518(4) 0.056(2) Uani 1 1 d . . . . .
H8 H -0.199438 0.097259 0.014700 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3895(11) 0.0900(12) 0.0621(4) 0.082(3) Uani 1 1 d D . . . .
H61A H 0.430578 0.124856 0.027859 0.123 Uiso 1 1 calc R U . . .
H61B H 0.297518 0.089009 0.053732 0.123 Uiso 1 1 calc R U . . .
H61C H 0.457355 -0.007373 0.072503 0.123 Uiso 1 1 calc R U . . .
C63 C 0.1991(14) -0.0828(13) 0.2608(5) 0.101(4) Uani 1 1 d D . . . .
H63A H 0.239737 -0.025098 0.236355 0.152 Uiso 1 1 calc R U . . .
H63B H 0.123149 -0.092844 0.241195 0.152 Uiso 1 1 calc R U . . .
H63C H 0.275955 -0.177929 0.267971 0.152 Uiso 1 1 calc R U . . .
C60 C 0.1947(11) 0.7617(11) 0.1011(4) 0.083(3) Uani 1 1 d D . . . .
H60A H 0.244173 0.735433 0.062404 0.125 Uiso 1 1 calc R U . . .
H60B H 0.251893 0.792692 0.123915 0.125 Uiso 1 1 calc R U . . .
H60C H 0.098728 0.840251 0.097646 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11 2.543(4) . ?
Gd1 O2 2.547(4) . ?
Gd1 O7 2.409(5) . ?
Gd1 O3 2.542(4) . ?
Gd1 O10 2.553(4) . ?
Gd1 O6 2.490(4) . ?
Gd1 O23 2.454(5) . ?
Gd1 O20 2.460(5) . ?
Gd1 O24 2.498(5) . ?
Gd1 O21 2.491(6) . ?
Gd1 N3 2.907(8) . ?
Gd1 N2 2.901(8) . ?
Co3 O3 2.012(5) . ?
Co3 O6 2.000(5) . ?
Co3 O4 2.013(5) . ?
Co3 O15 2.108(6) . ?
Co3 O5 2.006(5) . ?
Co3 O16 2.178(7) . ?
Co2 O11 2.002(5) . ?
Co2 O2 2.007(4) . ?
Co2 O1 2.014(5) . ?
Co2 O12 2.007(5) . ?
Co2 O14 2.138(6) . ?
Co2 O13 2.144(6) . ?
Co4 O7 2.007(5) . ?
Co4 O10 1.989(5) . ?
Co4 O8 2.045(5) . ?
Co4 O9 1.989(5) . ?
Co4 O17 2.129(6) . ?
Co4 O18 2.206(7) . ?
O11 C43 1.311(8) . ?
O2 C2 1.300(8) . ?
O7 C23 1.316(8) . ?
O3 C3 1.306(8) . ?
O10 C42 1.317(8) . ?
O6 C22 1.314(8) . ?
O23 N3 1.287(8) . ?
O20 N2 1.277(8) . ?
O1 C11 1.245(8) . ?
O12 C52 1.247(8) . ?
O8 C32 1.256(9) . ?
O14 H14 0.874(10) . ?
O14 C61 1.436(10) . ?
O4 C12 1.222(9) . ?
O24 N3 1.244(8) . ?
O13 H13 0.879(10) . ?
O13 C60 1.456(10) . ?
O15 H15 0.878(10) . ?
O15 C62 1.441(10) . ?
O5 C31 1.251(9) . ?
O9 C51 1.244(8) . ?
O17 N1 1.251(10) . ?
O21 N2 1.260(9) . ?
O25 N3 1.222(9) . ?
O22 N2 1.237(9) . ?
O18 N1 1.268(10) . ?
C43 C44 1.427(9) . ?
C43 C42 1.453(9) . ?
O16 H16 0.875(10) . ?
O16 C63 1.393(12) . ?
C2 C1 1.408(10) . ?
C2 C3 1.462(9) . ?
C45 C46 1.416(9) . ?
C45 C50 1.423(10) . ?
C45 C44 1.449(9) . ?
C52 H52 0.9500 . ?
C52 C44 1.430(10) . ?
C21 C30 1.458(10) . ?
C21 C22 1.391(9) . ?
C21 C31 1.428(10) . ?
C30 C25 1.422(9) . ?
C30 C29 1.419(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.400(10) . ?
C26 C27 1.372(10) . ?
C25 C24 1.454(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(10) . ?
C1 C10 1.467(9) . ?
C1 C11 1.425(10) . ?
C50 C41 1.476(9) . ?
C50 C49 1.392(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(10) . ?
C3 C4 1.401(9) . ?
C24 C23 1.405(10) . ?
C24 C32 1.434(10) . ?
C41 C42 1.394(9) . ?
C41 C51 1.433(10) . ?
C10 C5 1.409(10) . ?
C10 C9 1.404(11) . ?
C23 C22 1.442(9) . ?
C4 C5 1.456(10) . ?
C4 C12 1.454(10) . ?
C5 C6 1.428(10) . ?
C11 H11 0.9500 . ?
N1 O19 1.217(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(10) . ?
C31 H31 0.9500 . ?
C51 H51 0.9500 . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(10) . ?
C48 H48 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(10) . ?
C32 H32 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.362(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C28 H28 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.373(11) . ?
C8 H8 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd1 O2 62.94(14) . . ?
O11 Gd1 O10 59.85(14) . . ?
O11 Gd1 N3 74.13(17) . . ?
O11 Gd1 N2 95.95(18) . . ?
O2 Gd1 O10 118.61(14) . . ?
O2 Gd1 N3 91.91(18) . . ?
O2 Gd1 N2 78.66(17) . . ?
O7 Gd1 O11 118.33(15) . . ?
O7 Gd1 O2 172.89(17) . . ?
O7 Gd1 O3 120.39(15) . . ?
O7 Gd1 O10 60.29(15) . . ?
O7 Gd1 O6 61.08(15) . . ?
O7 Gd1 O23 118.71(18) . . ?
O7 Gd1 O20 101.00(18) . . ?
O7 Gd1 O24 71.83(18) . . ?
O7 Gd1 O21 84.6(2) . . ?
O7 Gd1 N3 95.2(2) . . ?
O7 Gd1 N2 94.23(19) . . ?
O3 Gd1 O11 120.81(15) . . ?
O3 Gd1 O2 59.81(14) . . ?
O3 Gd1 O10 173.52(16) . . ?
O3 Gd1 N3 93.75(18) . . ?
O3 Gd1 N2 86.79(17) . . ?
O10 Gd1 N3 92.59(18) . . ?
O10 Gd1 N2 86.73(17) . . ?
O6 Gd1 O11 159.30(17) . . ?
O6 Gd1 O2 120.55(14) . . ?
O6 Gd1 O3 61.18(15) . . ?
O6 Gd1 O10 120.84(15) . . ?
O6 Gd1 O24 82.44(16) . . ?
O6 Gd1 O21 79.32(18) . . ?
O6 Gd1 N3 85.23(17) . . ?
O6 Gd1 N2 104.75(18) . . ?
O23 Gd1 O11 74.06(16) . . ?
O23 Gd1 O2 68.37(17) . . ?
O23 Gd1 O3 72.49(16) . . ?
O23 Gd1 O10 113.23(16) . . ?
O23 Gd1 O6 88.16(17) . . ?
O23 Gd1 O20 135.99(18) . . ?
O23 Gd1 O24 51.26(17) . . ?
O23 Gd1 O21 143.65(18) . . ?
O23 Gd1 N3 26.08(17) . . ?
O23 Gd1 N2 146.61(18) . . ?
O20 Gd1 O11 70.65(17) . . ?
O20 Gd1 O2 72.55(17) . . ?
O20 Gd1 O3 104.38(16) . . ?
O20 Gd1 O10 69.47(16) . . ?
O20 Gd1 O6 129.96(17) . . ?
O20 Gd1 O24 139.66(16) . . ?
O20 Gd1 O21 51.49(17) . . ?
O20 Gd1 N3 144.78(17) . . ?
O20 Gd1 N2 25.93(17) . . ?
O24 Gd1 O11 78.19(16) . . ?
O24 Gd1 O2 114.97(17) . . ?
O24 Gd1 O3 113.48(16) . . ?
O24 Gd1 O10 72.99(17) . . ?
O24 Gd1 N3 25.19(17) . . ?
O24 Gd1 N2 159.17(18) . . ?
O21 Gd1 O11 121.33(17) . . ?
O21 Gd1 O2 88.88(19) . . ?
O21 Gd1 O3 71.57(18) . . ?
O21 Gd1 O10 102.41(18) . . ?
O21 Gd1 O24 155.2(2) . . ?
O21 Gd1 N3 162.46(18) . . ?
O21 Gd1 N2 25.62(17) . . ?
N2 Gd1 N3 168.77(19) . . ?
O3 Co3 O4 90.1(2) . . ?
O3 Co3 O15 98.7(2) . . ?
O3 Co3 O16 92.0(2) . . ?
O6 Co3 O3 79.33(18) . . ?
O6 Co3 O4 168.6(2) . . ?
O6 Co3 O15 93.7(2) . . ?
O6 Co3 O5 90.4(2) . . ?
O6 Co3 O16 96.0(2) . . ?
O4 Co3 O15 83.6(2) . . ?
O4 Co3 O16 88.6(3) . . ?
O15 Co3 O16 166.7(2) . . ?
O5 Co3 O3 167.6(2) . . ?
O5 Co3 O4 100.7(2) . . ?
O5 Co3 O15 88.8(2) . . ?
O5 Co3 O16 82.0(2) . . ?
O11 Co2 O2 83.00(18) . . ?
O11 Co2 O1 172.8(2) . . ?
O11 Co2 O12 91.26(19) . . ?
O11 Co2 O14 92.2(2) . . ?
O11 Co2 O13 86.4(2) . . ?
O2 Co2 O1 90.56(19) . . ?
O2 Co2 O12 172.7(2) . . ?
O2 Co2 O14 87.4(2) . . ?
O2 Co2 O13 90.5(2) . . ?
O1 Co2 O14 90.7(2) . . ?
O1 Co2 O13 90.4(2) . . ?
O12 Co2 O1 95.4(2) . . ?
O12 Co2 O14 88.4(2) . . ?
O12 Co2 O13 93.7(2) . . ?
O14 Co2 O13 177.6(2) . . ?
O7 Co4 O8 86.8(2) . . ?
O7 Co4 O17 96.2(2) . . ?
O7 Co4 O18 93.6(2) . . ?
O10 Co4 O7 77.26(18) . . ?
O10 Co4 O8 118.0(2) . . ?
O10 Co4 O9 89.80(19) . . ?
O10 Co4 O17 155.0(2) . . ?
O10 Co4 O18 97.4(2) . . ?
O8 Co4 O17 85.2(2) . . ?
O8 Co4 O18 143.7(2) . . ?
O9 Co4 O7 163.5(2) . . ?
O9 Co4 O8 90.4(2) . . ?
O9 Co4 O17 99.8(2) . . ?
O9 Co4 O18 98.2(3) . . ?
O17 Co4 O18 58.6(2) . . ?
Co2 O11 Gd1 107.19(17) . . ?
C43 O11 Gd1 124.6(4) . . ?
C43 O11 Co2 120.2(4) . . ?
Co2 O2 Gd1 106.87(18) . . ?
C2 O2 Gd1 124.0(4) . . ?
C2 O2 Co2 121.0(4) . . ?
Co4 O7 Gd1 111.0(2) . . ?
C23 O7 Gd1 125.7(4) . . ?
C23 O7 Co4 123.0(4) . . ?
Co3 O3 Gd1 108.55(19) . . ?
C3 O3 Gd1 124.5(4) . . ?
C3 O3 Co3 123.2(4) . . ?
Co4 O10 Gd1 106.18(17) . . ?
C42 O10 Gd1 125.7(4) . . ?
C42 O10 Co4 127.5(4) . . ?
Co3 O6 Gd1 110.9(2) . . ?
C22 O6 Gd1 124.0(4) . . ?
C22 O6 Co3 124.7(4) . . ?
N3 O23 Gd1 97.0(5) . . ?
N2 O20 Gd1 96.7(5) . . ?
C11 O1 Co2 121.8(5) . . ?
C52 O12 Co2 122.1(5) . . ?
C32 O8 Co4 123.3(5) . . ?
Co2 O14 H14 116.3(15) . . ?
C61 O14 Co2 133.9(6) . . ?
C61 O14 H14 108.9(16) . . ?
C12 O4 Co3 124.8(5) . . ?
N3 O24 Gd1 96.1(5) . . ?
Co2 O13 H13 112.5(16) . . ?
C60 O13 Co2 136.4(6) . . ?
C60 O13 H13 107.2(17) . . ?
Co3 O15 H15 116.0(16) . . ?
C62 O15 Co3 133.3(5) . . ?
C62 O15 H15 107.8(17) . . ?
C31 O5 Co3 126.3(5) . . ?
C51 O9 Co4 127.7(5) . . ?
N1 O17 Co4 95.2(5) . . ?
N2 O21 Gd1 95.7(5) . . ?
O23 N3 Gd1 56.9(4) . . ?
O24 N3 Gd1 58.7(4) . . ?
O24 N3 O23 115.6(7) . . ?
O25 N3 Gd1 177.1(6) . . ?
O25 N3 O23 121.0(7) . . ?
O25 N3 O24 123.4(7) . . ?
O20 N2 Gd1 57.4(4) . . ?
O21 N2 Gd1 58.7(4) . . ?
O21 N2 O20 115.9(7) . . ?
O22 N2 Gd1 175.3(6) . . ?
O22 N2 O20 120.6(7) . . ?
O22 N2 O21 123.6(7) . . ?
N1 O18 Co4 91.1(6) . . ?
O11 C43 C44 125.3(6) . . ?
O11 C43 C42 115.9(5) . . ?
C44 C43 C42 118.9(6) . . ?
Co3 O16 H16 112.0(15) . . ?
C63 O16 Co3 139.9(7) . . ?
C63 O16 H16 108.0(15) . . ?
O2 C2 C1 125.7(6) . . ?
O2 C2 C3 114.5(6) . . ?
C1 C2 C3 119.8(6) . . ?
C46 C45 C50 117.9(6) . . ?
C46 C45 C44 121.0(7) . . ?
C50 C45 C44 121.1(6) . . ?
O12 C52 H52 115.7 . . ?
O12 C52 C44 128.6(7) . . ?
C44 C52 H52 115.7 . . ?
C22 C21 C30 119.9(6) . . ?
C22 C21 C31 121.3(7) . . ?
C31 C21 C30 118.7(6) . . ?
C25 C30 C21 120.1(6) . . ?
C29 C30 C21 122.3(6) . . ?
C29 C30 C25 117.6(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.1(7) . . ?
C30 C25 C24 118.9(6) . . ?
C26 C25 C30 119.2(6) . . ?
C26 C25 C24 121.7(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C2 C1 C10 120.0(6) . . ?
C2 C1 C11 121.5(6) . . ?
C11 C1 C10 118.3(6) . . ?
C45 C50 C41 118.4(6) . . ?
C49 C50 C45 119.7(6) . . ?
C49 C50 C41 121.8(7) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.1(7) . . ?
C28 C29 H29 119.4 . . ?
O3 C3 C2 114.2(6) . . ?
O3 C3 C4 126.0(6) . . ?
C4 C3 C2 119.8(6) . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 C32 120.6(6) . . ?
C32 C24 C25 119.6(7) . . ?
C42 C41 C50 119.8(6) . . ?
C42 C41 C51 122.5(6) . . ?
C51 C41 C50 117.7(6) . . ?
C43 C44 C45 119.7(6) . . ?
C43 C44 C52 120.8(6) . . ?
C52 C44 C45 119.2(6) . . ?
C5 C10 C1 119.1(7) . . ?
C9 C10 C1 121.7(7) . . ?
C9 C10 C5 119.1(7) . . ?
O7 C23 C24 125.4(6) . . ?
O7 C23 C22 113.7(6) . . ?
C24 C23 C22 120.8(6) . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 C12 121.5(7) . . ?
C12 C4 C5 118.5(6) . . ?
O6 C22 C21 127.5(6) . . ?
O6 C22 C23 112.9(5) . . ?
C21 C22 C23 119.5(6) . . ?
C10 C5 C4 120.4(6) . . ?
C10 C5 C6 117.3(7) . . ?
C6 C5 C4 122.3(7) . . ?
O10 C42 C43 113.1(5) . . ?
O10 C42 C41 125.0(6) . . ?
C41 C42 C43 121.9(6) . . ?
O1 C11 C1 128.5(7) . . ?
O1 C11 H11 115.7 . . ?
C1 C11 H11 115.7 . . ?
O17 N1 O18 114.8(8) . . ?
O19 N1 O17 120.7(9) . . ?
O19 N1 O18 124.5(10) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(7) . . ?
C48 C47 H47 119.6 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(7) . . ?
C48 C49 H49 119.7 . . ?
O5 C31 C21 128.1(7) . . ?
O5 C31 H31 115.9 . . ?
C21 C31 H31 115.9 . . ?
O9 C51 C41 127.1(7) . . ?
O9 C51 H51 116.4 . . ?
C41 C51 H51 116.4 . . ?
O4 C12 C4 127.5(7) . . ?
O4 C12 H12 116.3 . . ?
C4 C12 H12 116.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(7) . . ?
C49 C48 H48 119.9 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(7) . . ?
C8 C9 H9 119.4 . . ?
O8 C32 C24 126.0(8) . . ?
O8 C32 H32 117.0 . . ?
C24 C32 H32 117.0 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(7) . . ?
C7 C6 H6 118.9 . . ?
O15 C62 H62A 109.5 . . ?
O15 C62 H62B 109.5 . . ?
O15 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(8) . . ?
C7 C8 H8 119.9 . . ?
O14 C61 H61A 109.5 . . ?
O14 C61 H61B 109.5 . . ?
O14 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O13 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
O13 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
Gd1 O11 C43 C44 -171.2(6) . . . . ?
Gd1 O11 C43 C42 8.8(9) . . . . ?
Gd1 O2 C2 C1 -166.4(6) . . . . ?
Gd1 O2 C2 C3 16.0(9) . . . . ?
Gd1 O7 C23 C24 156.7(6) . . . . ?
Gd1 O7 C23 C22 -19.5(9) . . . . ?
Gd1 O3 C3 C2 -11.7(9) . . . . ?
Gd1 O3 C3 C4 170.2(6) . . . . ?
Gd1 O10 C42 C43 -6.7(9) . . . . ?
Gd1 O10 C42 C41 174.2(6) . . . . ?
Gd1 O6 C22 C21 -176.1(6) . . . . ?
Gd1 O6 C22 C23 3.0(9) . . . . ?
Gd1 O23 N3 O24 1.9(6) . . . . ?
Gd1 O23 N3 O25 -177.5(6) . . . . ?
Gd1 O20 N2 O21 4.9(7) . . . . ?
Gd1 O20 N2 O22 -175.1(6) . . . . ?
Gd1 O24 N3 O23 -1.9(6) . . . . ?
Gd1 O24 N3 O25 177.5(6) . . . . ?
Gd1 O21 N2 O20 -4.9(7) . . . . ?
Gd1 O21 N2 O22 175.2(7) . . . . ?
Co3 O3 C3 C2 -167.5(5) . . . . ?
Co3 O3 C3 C4 14.4(11) . . . . ?
Co3 O6 C22 C21 11.8(11) . . . . ?
Co3 O6 C22 C23 -169.2(5) . . . . ?
Co3 O4 C12 C4 -4.6(12) . . . . ?
Co3 O5 C31 C21 0.9(13) . . . . ?
Co2 O11 C43 C44 -26.4(10) . . . . ?
Co2 O11 C43 C42 153.6(5) . . . . ?
Co2 O2 C2 C1 -21.9(10) . . . . ?
Co2 O2 C2 C3 160.5(5) . . . . ?
Co2 O1 C11 C1 3.9(12) . . . . ?
Co2 O12 C52 C44 -2.2(12) . . . . ?
Co4 O7 C23 C24 -16.2(10) . . . . ?
Co4 O7 C23 C22 167.6(5) . . . . ?
Co4 O10 C42 C43 -175.9(5) . . . . ?
Co4 O10 C42 C41 5.0(11) . . . . ?
Co4 O8 C32 C24 15.5(11) . . . . ?
Co4 O9 C51 C41 6.0(14) . . . . ?
Co4 O17 N1 O18 -6.2(8) . . . . ?
Co4 O17 N1 O19 175.1(8) . . . . ?
Co4 O18 N1 O17 5.9(7) . . . . ?
Co4 O18 N1 O19 -175.4(9) . . . . ?
O11 C43 C44 C45 179.6(7) . . . . ?
O11 C43 C44 C52 -6.0(12) . . . . ?
O11 C43 C42 O10 -1.3(10) . . . . ?
O11 C43 C42 C41 177.8(7) . . . . ?
O2 C2 C1 C10 176.2(7) . . . . ?
O2 C2 C1 C11 -9.2(12) . . . . ?
O2 C2 C3 O3 -2.7(10) . . . . ?
O2 C2 C3 C4 175.5(7) . . . . ?
O7 C23 C22 O6 9.6(10) . . . . ?
O7 C23 C22 C21 -171.3(7) . . . . ?
O3 C3 C4 C5 -172.9(7) . . . . ?
O3 C3 C4 C12 10.6(13) . . . . ?
O12 C52 C44 C43 22.9(13) . . . . ?
O12 C52 C44 C45 -162.6(8) . . . . ?
C2 C1 C10 C5 7.9(12) . . . . ?
C2 C1 C10 C9 -167.6(8) . . . . ?
C2 C1 C11 O1 19.9(14) . . . . ?
C2 C3 C4 C5 9.2(11) . . . . ?
C2 C3 C4 C12 -167.3(7) . . . . ?
C45 C46 C47 C48 -1.2(13) . . . . ?
C45 C50 C41 C42 3.5(11) . . . . ?
C45 C50 C41 C51 -173.3(7) . . . . ?
C45 C50 C49 C48 1.4(12) . . . . ?
C21 C30 C25 C26 -177.8(7) . . . . ?
C21 C30 C25 C24 6.1(11) . . . . ?
C21 C30 C29 C28 177.0(7) . . . . ?
C30 C21 C22 O6 177.2(7) . . . . ?
C30 C21 C22 C23 -1.8(11) . . . . ?
C30 C21 C31 O5 175.6(8) . . . . ?
C30 C25 C24 C23 4.2(11) . . . . ?
C30 C25 C24 C32 -167.7(7) . . . . ?
C30 C29 C28 C27 0.9(13) . . . . ?
C26 C25 C24 C23 -171.8(7) . . . . ?
C26 C25 C24 C32 16.3(11) . . . . ?
C26 C27 C28 C29 2.2(13) . . . . ?
C25 C30 C29 C28 -2.9(12) . . . . ?
C25 C26 C27 C28 -3.0(12) . . . . ?
C25 C24 C23 O7 170.6(7) . . . . ?
C25 C24 C23 C22 -13.5(11) . . . . ?
C25 C24 C32 O8 -170.3(7) . . . . ?
C46 C45 C50 C41 172.2(7) . . . . ?
C46 C45 C50 C49 -3.8(11) . . . . ?
C46 C45 C44 C43 -173.6(7) . . . . ?
C46 C45 C44 C52 11.8(12) . . . . ?
C46 C47 C48 C49 -1.4(13) . . . . ?
C1 C2 C3 O3 179.6(7) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
C1 C10 C5 C4 -1.0(12) . . . . ?
C1 C10 C5 C6 -177.3(7) . . . . ?
C1 C10 C9 C8 179.5(8) . . . . ?
C50 C45 C46 C47 3.7(12) . . . . ?
C50 C45 C44 C43 4.7(11) . . . . ?
C50 C45 C44 C52 -169.9(7) . . . . ?
C50 C41 C42 O10 179.7(7) . . . . ?
C50 C41 C42 C43 0.6(11) . . . . ?
C50 C41 C51 O9 174.5(8) . . . . ?
C50 C49 C48 C47 1.3(13) . . . . ?
C29 C30 C25 C26 2.1(11) . . . . ?
C29 C30 C25 C24 -174.0(7) . . . . ?
C3 C2 C1 C10 -6.3(11) . . . . ?
C3 C2 C1 C11 168.3(7) . . . . ?
C3 C4 C5 C10 -7.6(12) . . . . ?
C3 C4 C5 C6 168.6(7) . . . . ?
C3 C4 C12 O4 -16.5(14) . . . . ?
C24 C23 C22 O6 -166.8(7) . . . . ?
C24 C23 C22 C21 12.3(11) . . . . ?
C41 C50 C49 C48 -174.4(7) . . . . ?
C44 C43 C42 O10 178.6(7) . . . . ?
C44 C43 C42 C41 -2.2(11) . . . . ?
C44 C45 C46 C47 -178.0(8) . . . . ?
C44 C45 C50 C41 -6.1(11) . . . . ?
C44 C45 C50 C49 177.9(7) . . . . ?
C10 C1 C11 O1 -165.4(8) . . . . ?
C10 C5 C6 C7 -1.0(12) . . . . ?
C10 C9 C8 C7 -3.6(14) . . . . ?
C23 C24 C32 O8 17.9(12) . . . . ?
C4 C5 C6 C7 -177.3(8) . . . . ?
C22 C21 C30 C25 -7.3(11) . . . . ?
C22 C21 C30 C29 172.8(7) . . . . ?
C22 C21 C31 O5 -8.3(14) . . . . ?
C5 C10 C9 C8 4.1(13) . . . . ?
C5 C4 C12 O4 166.9(8) . . . . ?
C5 C6 C7 C8 1.5(14) . . . . ?
C42 C43 C44 C45 -0.4(11) . . . . ?
C42 C43 C44 C52 174.1(7) . . . . ?
C42 C41 C51 O9 -2.2(14) . . . . ?
C11 C1 C10 C5 -166.9(7) . . . . ?
C11 C1 C10 C9 17.6(12) . . . . ?
C49 C50 C41 C42 179.4(7) . . . . ?
C49 C50 C41 C51 2.6(11) . . . . ?
C31 C21 C30 C25 168.8(7) . . . . ?
C31 C21 C30 C29 -11.1(11) . . . . ?
C31 C21 C22 O6 1.2(13) . . . . ?
C31 C21 C22 C23 -177.8(7) . . . . ?
C51 C41 C42 O10 -3.6(13) . . . . ?
C51 C41 C42 C43 177.3(8) . . . . ?
C12 C4 C5 C10 169.0(7) . . . . ?
C12 C4 C5 C6 -14.8(12) . . . . ?
C27 C26 C25 C30 0.8(11) . . . . ?
C27 C26 C25 C24 176.8(7) . . . . ?
C9 C10 C5 C4 174.6(8) . . . . ?
C9 C10 C5 C6 -1.8(12) . . . . ?
C32 C24 C23 O7 -17.6(12) . . . . ?
C32 C24 C23 C22 158.3(7) . . . . ?
C6 C7 C8 C9 0.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tnd525a9
_database_code_depnum_ccdc_archive 'CCDC 2105532'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39.5 H33 Cl Co3 N2 O22 Tb'
_chemical_formula_sum            'C39.50 H36 Cl Co3 N2 O23.50 Tb'
_chemical_formula_weight         1285.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   14.0045(5)
_cell_length_b                   15.7554(5)
_cell_length_c                   41.1854(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.063(2)
_cell_angle_gamma                90
_cell_volume                     9036.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.08
_cell_measurement_theta_min      4.24
_shelx_estimated_absorpt_T_max   0.276
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    17.370
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            36728
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         4.237
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5445
_reflns_number_total             8148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H14 of O14
 At 1.5 times of:
  All C(H,H,H) groups, H15 of O15, H17 of O17, H16 of O16, All O(H,H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
 O17-H17
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 Co2-H15
 2.668262 with sigma of 0.02
 Co3-H17
 2.608347 with sigma of 0.02
 C63-H17
 1.93834 with sigma of 0.02
 C61-H15
 1.868255 with sigma of 0.02
 C62-H16
 1.894333 with sigma of 0.02
 Co3-H16
 2.751897 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O13(0.5) H13A(0.5) H13B(0.5) O14(0.5) H14(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5)
5.a Rotating group:
 O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C31(H31), C29(H29), C52(H52), C32(H32), C51(H51), C9(H9), C6(H6),
 C26(H26), C46(H46), C8(H8), C28(H28), C11(H11), C7(H7), C48(H48), C47(H47),
 C49(H49), C27(H27), O14(H14)
5.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.63853(3) 0.56257(2) 0.37586(2) 0.02692(13) Uani 1 1 d . . . . .
Co3 Co 0.79485(7) 0.45192(6) 0.43968(3) 0.0271(3) Uani 1 1 d D . . . .
Co4 Co 0.63000(8) 0.79488(7) 0.37398(3) 0.0314(3) Uani 1 1 d . . . . .
Co2 Co 0.46884(8) 0.43924(7) 0.32046(3) 0.0360(3) Uani 1 1 d D . . . .
Cl1 Cl 0.57946(13) 0.82009(11) 0.42425(5) 0.0411(4) Uani 1 1 d . . . . .
O5 O 0.9260(3) 0.4834(3) 0.46185(12) 0.0302(11) Uani 1 1 d . . . . .
O3 O 0.6720(3) 0.4331(3) 0.41129(11) 0.0252(10) Uani 1 1 d . . . . .
O6 O 0.7894(3) 0.5605(3) 0.41414(11) 0.0253(10) Uani 1 1 d . . . . .
O10 O 0.5773(3) 0.6980(3) 0.34702(12) 0.0307(11) Uani 1 1 d . . . . .
O7 O 0.7173(3) 0.6970(3) 0.39101(12) 0.0296(11) Uani 1 1 d . . . . .
O11 O 0.5323(3) 0.5544(3) 0.32242(12) 0.0312(11) Uani 1 1 d . . . . .
O16 O 0.7300(3) 0.5223(3) 0.47595(12) 0.0340(11) Uani 1 1 d D . . . .
H16 H 0.683(4) 0.559(4) 0.4725(5) 0.051 Uiso 1 1 d D U . . .
O4 O 0.7731(3) 0.3456(3) 0.46525(12) 0.0337(11) Uani 1 1 d . . . . .
O2 O 0.5403(3) 0.4279(3) 0.36516(13) 0.0353(12) Uani 1 1 d . . . . .
O22 O 0.7627(3) 0.5975(3) 0.33879(13) 0.0356(12) Uani 1 1 d . . . . .
O17 O 0.8725(3) 0.3792(3) 0.40723(13) 0.0399(13) Uani 1 1 d D . . . .
H17 H 0.9338(12) 0.377(4) 0.4146(12) 0.060 Uiso 1 1 d D U . . .
O19 O 0.5787(4) 0.5874(3) 0.42915(13) 0.0441(13) Uani 1 1 d . . . . .
O9 O 0.5668(4) 0.8757(3) 0.34096(14) 0.0459(14) Uani 1 1 d . . . . .
O8 O 0.7515(4) 0.8650(3) 0.37569(13) 0.0419(13) Uani 1 1 d . . . . .
O21 O 0.7311(4) 0.4659(3) 0.34444(14) 0.0419(13) Uani 1 1 d . . . . .
O12 O 0.4152(4) 0.4613(3) 0.27433(13) 0.0434(13) Uani 1 1 d . . . . .
O1 O 0.4056(4) 0.3264(3) 0.32506(14) 0.0484(15) Uani 1 1 d . . . . .
N2 N 0.7802(4) 0.5220(4) 0.33134(16) 0.0386(15) Uani 1 1 d . . . . .
N1 N 0.4903(5) 0.5884(4) 0.41861(18) 0.0393(16) Uani 1 1 d . . . . .
O20 O 0.4257(4) 0.5867(4) 0.43604(16) 0.0609(18) Uani 1 1 d . . . . .
C3 C 0.6377(4) 0.3570(4) 0.40494(16) 0.0229(14) Uani 1 1 d . . . . .
O15 O 0.5891(4) 0.3825(4) 0.30118(17) 0.0625(17) Uani 1 1 d D . . . .
H15 H 0.6449(14) 0.407(4) 0.306(2) 0.094 Uiso 1 1 d D U . . .
O13 O 0.3280(15) 0.4814(12) 0.3331(5) 0.039(4) Uani 0.5 1 d . . P A 1
H13A H 0.292789 0.509955 0.316402 0.058 Uiso 0.5 1 d R U P A 1
H13B H 0.334600 0.522352 0.348851 0.058 Uiso 0.5 1 d R U P A 1
O23 O 0.8420(4) 0.5030(4) 0.31441(17) 0.068(2) Uani 1 1 d . . . . .
O18 O 0.4745(4) 0.5900(4) 0.38779(15) 0.0596(17) Uani 1 1 d . . . . .
C23 C 0.7932(5) 0.7079(4) 0.41122(17) 0.0261(15) Uani 1 1 d . . . . .
C42 C 0.5179(4) 0.7016(4) 0.32039(18) 0.0288(16) Uani 1 1 d . . . . .
C25 C 0.9173(4) 0.7901(4) 0.44452(18) 0.0292(16) Uani 1 1 d . . . . .
C30 C 0.9510(4) 0.7153(4) 0.46091(18) 0.0274(15) Uani 1 1 d . . . . .
C44 C 0.4269(5) 0.6135(4) 0.27846(18) 0.0316(16) Uani 1 1 d . . . . .
C43 C 0.4910(4) 0.6193(4) 0.30652(17) 0.0276(15) Uani 1 1 d . . . . .
C45 C 0.3855(5) 0.6896(5) 0.26223(18) 0.0332(17) Uani 1 1 d . . . . .
C21 C 0.9122(4) 0.6321(4) 0.44974(17) 0.0256(15) Uani 1 1 d . . . . .
C12 C 0.7224(5) 0.2862(4) 0.45314(19) 0.0310(16) Uani 1 1 d . . . . .
H12 H 0.722130 0.236263 0.466092 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6265(5) 0.2010(4) 0.41074(18) 0.0305(16) Uani 1 1 d . . . . .
C24 C 0.8401(5) 0.7850(4) 0.41799(18) 0.0282(15) Uani 1 1 d . . . . .
C4 C 0.6652(4) 0.2830(4) 0.42276(17) 0.0261(15) Uani 1 1 d . . . . .
C31 C 0.9577(5) 0.5576(4) 0.46333(17) 0.0280(15) Uani 1 1 d . . . . .
H31 H 1.019498 0.565176 0.474885 0.034 Uiso 1 1 calc R U . . .
C1 C 0.5180(5) 0.2749(4) 0.36882(19) 0.0352(17) Uani 1 1 d . . . . .
C22 C 0.8331(5) 0.6293(4) 0.42574(17) 0.0249(15) Uani 1 1 d . . . . .
C10 C 0.5530(5) 0.1971(4) 0.38484(17) 0.0282(15) Uani 1 1 d . . . . .
C29 C 1.0176(5) 0.7231(4) 0.48899(19) 0.0335(17) Uani 1 1 d . . . . .
H29 H 1.038518 0.673744 0.500941 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4030(5) 0.5341(5) 0.2625(2) 0.0389(18) Uani 1 1 d . . . . .
H52 H 0.374858 0.537182 0.240474 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5629(4) 0.3535(4) 0.37768(18) 0.0304(16) Uani 1 1 d . . . . .
C41 C 0.4813(5) 0.7750(5) 0.30471(18) 0.0333(17) Uani 1 1 d . . . . .
C32 C 0.8201(5) 0.8545(5) 0.3971(2) 0.0367(18) Uani 1 1 d . . . . .
H32 H 0.865067 0.899734 0.399615 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5142(6) 0.8583(5) 0.3157(2) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.493086 0.904802 0.302111 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5168(5) 0.1164(5) 0.3740(2) 0.0384(18) Uani 1 1 d . . . . .
H9 H 0.467031 0.112837 0.356527 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6660(5) 0.1246(4) 0.42403(19) 0.0348(17) Uani 1 1 d . . . . .
H6 H 0.718978 0.126469 0.440438 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9563(5) 0.8686(4) 0.45635(19) 0.0333(17) Uani 1 1 d . . . . .
H26 H 0.935175 0.919271 0.445340 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4129(5) 0.7705(5) 0.27565(19) 0.0378(18) Uani 1 1 d . . . . .
C46 C 0.3194(5) 0.6867(5) 0.2346(2) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.300030 0.632735 0.225980 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5540(6) 0.0432(5) 0.3890(2) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.527755 -0.010321 0.382240 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0526(5) 0.8014(5) 0.4993(2) 0.0399(19) Uani 1 1 d . . . . .
H28 H 1.098116 0.805229 0.518034 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4366(5) 0.2706(5) 0.3450(2) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.401424 0.218924 0.344282 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6283(6) 0.0470(5) 0.4134(2) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.654091 -0.003904 0.423054 0.051 Uiso 1 1 calc R U . . .
C48 C 0.3067(6) 0.8360(6) 0.2323(2) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.279297 0.885477 0.221954 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2815(6) 0.7565(6) 0.2196(2) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.237755 0.751471 0.200450 0.060 Uiso 1 1 calc R U . . .
C49 C 0.3718(6) 0.8438(5) 0.2601(2) 0.046(2) Uani 1 1 d . . . . .
H49 H 0.388604 0.898384 0.268696 0.055 Uiso 1 1 calc R U . . .
C62 C 0.7543(6) 0.5121(5) 0.5100(2) 0.049(2) Uani 1 1 d D . . . .
H62A H 0.772146 0.452868 0.514663 0.074 Uiso 1 1 calc R U . . .
H62B H 0.699119 0.527273 0.521524 0.074 Uiso 1 1 calc R U . . .
H62C H 0.808668 0.549120 0.517220 0.074 Uiso 1 1 calc R U . . .
C27 C 1.0226(5) 0.8743(4) 0.4828(2) 0.0397(19) Uani 1 1 d . . . . .
H27 H 1.048032 0.927871 0.489818 0.048 Uiso 1 1 calc R U . . .
C63 C 0.8530(6) 0.3145(6) 0.3824(2) 0.062(3) Uani 1 1 d D . . . .
H63A H 0.792593 0.327536 0.369090 0.093 Uiso 1 1 calc R U . . .
H63B H 0.847842 0.259042 0.392853 0.093 Uiso 1 1 calc R U . . .
H63C H 0.905469 0.313062 0.368406 0.093 Uiso 1 1 calc R U . . .
C61 C 0.6043(10) 0.3069(7) 0.2869(3) 0.105(4) Uani 1 1 d D . . . .
H61A H 0.634387 0.316551 0.266759 0.158 Uiso 1 1 calc R U . . .
H61B H 0.542884 0.277663 0.281672 0.158 Uiso 1 1 calc R U . . .
H61C H 0.646781 0.271952 0.301862 0.158 Uiso 1 1 calc R U . . .
O14 O 0.3473(15) 0.5013(14) 0.3408(5) 0.049(5) Uani 0.5 1 d . U P A 2
H14 H 0.336709 0.465712 0.358686 0.059 Uiso 0.5 1 calc R U P A 2
C60 C 0.2795(11) 0.5618(11) 0.3419(5) 0.060(5) Uani 0.5 1 d . U P A 2
H60A H 0.224134 0.548263 0.326216 0.090 Uiso 0.5 1 calc R U P A 2
H60B H 0.305982 0.616937 0.336487 0.090 Uiso 0.5 1 calc R U P A 2
H60C H 0.259163 0.564132 0.363981 0.090 Uiso 0.5 1 calc R 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
Tb1 O3 2.523(4) . ?
Tb1 O6 2.499(4) . ?
Tb1 O10 2.547(4) . ?
Tb1 O7 2.439(4) . ?
Tb1 O11 2.526(5) . ?
Tb1 O2 2.541(4) . ?
Tb1 O22 2.494(4) . ?
Tb1 O19 2.462(5) . ?
Tb1 O21 2.456(5) . ?
Tb1 N2 2.911(6) . ?
Tb1 N1 2.889(6) . ?
Tb1 O18 2.438(5) . ?
Co3 O5 2.024(4) . ?
Co3 O3 1.997(4) . ?
Co3 O6 2.005(4) . ?
Co3 O16 2.138(5) . ?
Co3 O4 2.019(5) . ?
Co3 O17 2.142(5) . ?
Co4 Cl1 2.292(2) . ?
Co4 O10 1.983(5) . ?
Co4 O7 2.045(4) . ?
Co4 O9 1.999(5) . ?
Co4 O8 2.025(5) . ?
Co2 O11 2.018(5) . ?
Co2 O2 2.008(5) . ?
Co2 O12 1.998(6) . ?
Co2 O1 2.004(5) . ?
Co2 O15 2.133(6) . ?
Co2 O13 2.19(2) . ?
Co2 O14 2.20(2) . ?
O5 C31 1.251(7) . ?
O3 C3 1.308(7) . ?
O6 C22 1.311(7) . ?
O10 C42 1.306(8) . ?
O7 C23 1.290(8) . ?
O11 C43 1.316(8) . ?
O16 H16 0.869(9) . ?
O16 C62 1.415(9) . ?
O4 C12 1.247(8) . ?
O2 C2 1.307(8) . ?
O22 N2 1.259(7) . ?
O17 H17 0.880(10) . ?
O17 C63 1.451(10) . ?
O19 N1 1.268(8) . ?
O9 C51 1.240(9) . ?
O8 C32 1.243(8) . ?
O21 N2 1.275(7) . ?
O12 C52 1.251(9) . ?
O1 C11 1.251(9) . ?
N2 O23 1.206(7) . ?
N1 O20 1.213(8) . ?
N1 O18 1.265(8) . ?
C3 C4 1.410(9) . ?
C3 C2 1.454(9) . ?
O15 H15 0.879(10) . ?
O15 C61 1.355(11) . ?
O13 H13A 0.9198 . ?
O13 H13B 0.9135 . ?
C23 C24 1.396(9) . ?
C23 C22 1.460(8) . ?
C42 C43 1.449(9) . ?
C42 C41 1.397(9) . ?
C25 C30 1.415(9) . ?
C25 C24 1.456(10) . ?
C25 C26 1.417(9) . ?
C30 C21 1.474(9) . ?
C30 C29 1.412(9) . ?
C44 C43 1.390(9) . ?
C44 C45 1.463(10) . ?
C44 C52 1.436(10) . ?
C45 C50 1.425(10) . ?
C45 C46 1.389(10) . ?
C21 C31 1.422(9) . ?
C21 C22 1.405(9) . ?
C12 H12 0.9500 . ?
C12 C4 1.413(9) . ?
C5 C4 1.466(9) . ?
C5 C10 1.403(10) . ?
C5 C6 1.411(9) . ?
C24 C32 1.402(10) . ?
C31 H31 0.9500 . ?
C1 C10 1.452(9) . ?
C1 C2 1.418(9) . ?
C1 C11 1.424(10) . ?
C10 C9 1.422(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(9) . ?
C52 H52 0.9500 . ?
C41 C51 1.448(11) . ?
C41 C50 1.454(10) . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.357(10) . ?
C50 C49 1.413(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.343(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.369(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(10) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.389(12) . ?
C48 C49 1.392(11) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C27 H27 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O14 H14 0.9500 . ?
O14 C60 1.35(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
O3 Tb1 O10 168.57(14) . . ?
O3 Tb1 O11 121.27(14) . . ?
O3 Tb1 O2 59.31(14) . . ?
O3 Tb1 N2 95.14(16) . . ?
O3 Tb1 N1 82.14(16) . . ?
O6 Tb1 O3 62.04(13) . . ?
O6 Tb1 O10 121.72(14) . . ?
O6 Tb1 O11 158.37(15) . . ?
O6 Tb1 O2 120.27(14) . . ?
O6 Tb1 N2 78.90(16) . . ?
O6 Tb1 N1 103.38(18) . . ?
O10 Tb1 N2 96.21(17) . . ?
O10 Tb1 N1 86.44(17) . . ?
O7 Tb1 O3 120.18(14) . . ?
O7 Tb1 O6 61.37(14) . . ?
O7 Tb1 O10 60.81(15) . . ?
O7 Tb1 O11 118.43(15) . . ?
O7 Tb1 O2 172.44(16) . . ?
O7 Tb1 O22 68.83(16) . . ?
O7 Tb1 O19 79.68(17) . . ?
O7 Tb1 O21 115.10(16) . . ?
O7 Tb1 N2 91.82(16) . . ?
O7 Tb1 N1 93.22(16) . . ?
O11 Tb1 O10 59.89(14) . . ?
O11 Tb1 O2 63.14(15) . . ?
O11 Tb1 N2 79.50(16) . . ?
O11 Tb1 N1 98.24(18) . . ?
O2 Tb1 O10 118.00(15) . . ?
O2 Tb1 N2 95.73(17) . . ?
O2 Tb1 N1 79.22(17) . . ?
O22 Tb1 O3 115.69(14) . . ?
O22 Tb1 O6 77.96(16) . . ?
O22 Tb1 O10 75.61(15) . . ?
O22 Tb1 O11 82.10(16) . . ?
O22 Tb1 O2 118.54(16) . . ?
O22 Tb1 N2 25.47(15) . . ?
O22 Tb1 N1 159.11(16) . . ?
O19 Tb1 O3 70.91(16) . . ?
O19 Tb1 O6 77.54(16) . . ?
O19 Tb1 O10 98.80(16) . . ?
O19 Tb1 O11 124.08(17) . . ?
O19 Tb1 O2 93.36(17) . . ?
O19 Tb1 O22 146.67(18) . . ?
O19 Tb1 N2 156.22(18) . . ?
O19 Tb1 N1 25.87(18) . . ?
O21 Tb1 O3 74.16(16) . . ?
O21 Tb1 O6 82.31(16) . . ?
O21 Tb1 O10 116.39(17) . . ?
O21 Tb1 O11 78.70(17) . . ?
O21 Tb1 O2 72.34(16) . . ?
O21 Tb1 O22 51.21(15) . . ?
O21 Tb1 O19 144.76(18) . . ?
O21 Tb1 N2 25.74(16) . . ?
O21 Tb1 N1 149.52(16) . . ?
N1 Tb1 N2 174.95(17) . . ?
O18 Tb1 O3 98.54(18) . . ?
O18 Tb1 O6 128.82(18) . . ?
O18 Tb1 O10 70.58(19) . . ?
O18 Tb1 O7 101.80(19) . . ?
O18 Tb1 O11 72.79(18) . . ?
O18 Tb1 O2 71.28(19) . . ?
O18 Tb1 O22 144.79(19) . . ?
O18 Tb1 O19 51.35(19) . . ?
O18 Tb1 O21 141.0(2) . . ?
O18 Tb1 N2 152.29(19) . . ?
O18 Tb1 N1 25.73(18) . . ?
O5 Co3 O16 89.45(19) . . ?
O5 Co3 O17 85.17(18) . . ?
O3 Co3 O5 169.93(19) . . ?
O3 Co3 O6 80.57(17) . . ?
O3 Co3 O16 94.73(18) . . ?
O3 Co3 O4 90.81(18) . . ?
O3 Co3 O17 91.05(18) . . ?
O6 Co3 O5 90.61(18) . . ?
O6 Co3 O16 85.92(18) . . ?
O6 Co3 O4 169.07(18) . . ?
O6 Co3 O17 97.03(19) . . ?
O16 Co3 O17 173.9(2) . . ?
O4 Co3 O5 98.50(19) . . ?
O4 Co3 O16 88.11(19) . . ?
O4 Co3 O17 89.8(2) . . ?
O10 Co4 Cl1 120.47(15) . . ?
O10 Co4 O7 77.61(18) . . ?
O10 Co4 O9 89.8(2) . . ?
O10 Co4 O8 134.5(2) . . ?
O7 Co4 Cl1 92.93(15) . . ?
O9 Co4 Cl1 110.31(17) . . ?
O9 Co4 O7 156.8(2) . . ?
O9 Co4 O8 89.2(2) . . ?
O8 Co4 Cl1 102.28(17) . . ?
O8 Co4 O7 85.97(18) . . ?
O11 Co2 O15 91.7(2) . . ?
O11 Co2 O13 97.0(5) . . ?
O11 Co2 O14 86.6(5) . . ?
O2 Co2 O11 82.43(19) . . ?
O2 Co2 O15 88.1(2) . . ?
O2 Co2 O13 100.6(5) . . ?
O2 Co2 O14 91.2(6) . . ?
O12 Co2 O11 90.1(2) . . ?
O12 Co2 O2 171.0(2) . . ?
O12 Co2 O1 96.8(2) . . ?
O12 Co2 O15 87.2(2) . . ?
O12 Co2 O13 85.2(5) . . ?
O12 Co2 O14 93.2(6) . . ?
O1 Co2 O11 172.3(2) . . ?
O1 Co2 O2 91.0(2) . . ?
O1 Co2 O15 92.1(2) . . ?
O1 Co2 O13 80.2(5) . . ?
O1 Co2 O14 89.5(6) . . ?
O15 Co2 O13 168.4(4) . . ?
O15 Co2 O14 178.3(5) . . ?
C31 O5 Co3 123.5(4) . . ?
Co3 O3 Tb1 108.36(17) . . ?
C3 O3 Tb1 125.7(4) . . ?
C3 O3 Co3 121.9(4) . . ?
Co3 O6 Tb1 108.99(17) . . ?
C22 O6 Tb1 123.4(4) . . ?
C22 O6 Co3 121.6(4) . . ?
Co4 O10 Tb1 107.26(19) . . ?
C42 O10 Tb1 125.5(4) . . ?
C42 O10 Co4 127.2(4) . . ?
Co4 O7 Tb1 109.22(19) . . ?
C23 O7 Tb1 126.8(4) . . ?
C23 O7 Co4 122.9(4) . . ?
Co2 O11 Tb1 107.29(19) . . ?
C43 O11 Tb1 125.5(4) . . ?
C43 O11 Co2 120.7(4) . . ?
Co3 O16 H16 126.5(15) . . ?
C62 O16 Co3 123.8(4) . . ?
C62 O16 H16 109.5(15) . . ?
C12 O4 Co3 121.7(5) . . ?
Co2 O2 Tb1 107.04(19) . . ?
C2 O2 Tb1 125.3(4) . . ?
C2 O2 Co2 121.2(5) . . ?
N2 O22 Tb1 96.1(4) . . ?
Co3 O17 H17 110.5(15) . . ?
C63 O17 Co3 138.3(5) . . ?
C63 O17 H17 108.3(16) . . ?
N1 O19 Tb1 96.2(4) . . ?
C51 O9 Co4 127.7(5) . . ?
C32 O8 Co4 122.3(5) . . ?
N2 O21 Tb1 97.5(4) . . ?
C52 O12 Co2 123.6(5) . . ?
C11 O1 Co2 124.1(5) . . ?
O22 N2 Tb1 58.4(3) . . ?
O22 N2 O21 115.2(6) . . ?
O21 N2 Tb1 56.8(3) . . ?
O23 N2 Tb1 176.2(6) . . ?
O23 N2 O22 123.1(6) . . ?
O23 N2 O21 121.6(6) . . ?
O19 N1 Tb1 57.9(3) . . ?
O20 N1 Tb1 170.4(5) . . ?
O20 N1 O19 124.0(8) . . ?
O20 N1 O18 122.2(7) . . ?
O18 N1 Tb1 56.8(3) . . ?
O18 N1 O19 113.8(6) . . ?
O3 C3 C4 125.5(6) . . ?
O3 C3 C2 114.2(5) . . ?
C4 C3 C2 120.3(6) . . ?
Co2 O15 H15 116.1(16) . . ?
C61 O15 Co2 134.2(7) . . ?
C61 O15 H15 108.5(17) . . ?
Co2 O13 H13A 113.3 . . ?
Co2 O13 H13B 110.9 . . ?
H13A O13 H13B 101.0 . . ?
N1 O18 Tb1 97.5(4) . . ?
O7 C23 C24 125.6(6) . . ?
O7 C23 C22 113.9(6) . . ?
C24 C23 C22 120.3(6) . . ?
O10 C42 C43 114.1(6) . . ?
O10 C42 C41 126.4(7) . . ?
C41 C42 C43 119.4(7) . . ?
C30 C25 C24 119.7(6) . . ?
C30 C25 C26 117.8(7) . . ?
C26 C25 C24 122.4(6) . . ?
C25 C30 C21 119.9(6) . . ?
C29 C30 C25 118.4(6) . . ?
C29 C30 C21 121.5(6) . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 C52 122.6(7) . . ?
C52 C44 C45 116.3(7) . . ?
O11 C43 C42 114.6(6) . . ?
O11 C43 C44 125.0(6) . . ?
C44 C43 C42 120.4(6) . . ?
C50 C45 C44 118.6(7) . . ?
C46 C45 C44 123.0(7) . . ?
C46 C45 C50 118.4(7) . . ?
C31 C21 C30 118.4(6) . . ?
C22 C21 C30 119.0(6) . . ?
C22 C21 C31 122.6(6) . . ?
O4 C12 H12 115.6 . . ?
O4 C12 C4 128.7(6) . . ?
C4 C12 H12 115.6 . . ?
C10 C5 C4 120.7(6) . . ?
C10 C5 C6 118.9(6) . . ?
C6 C5 C4 120.3(7) . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 C32 119.8(7) . . ?
C32 C24 C25 120.1(6) . . ?
C3 C4 C12 122.0(6) . . ?
C3 C4 C5 118.8(6) . . ?
C12 C4 C5 119.0(6) . . ?
O5 C31 C21 127.7(6) . . ?
O5 C31 H31 116.2 . . ?
C21 C31 H31 116.2 . . ?
C2 C1 C10 120.1(6) . . ?
C2 C1 C11 121.3(7) . . ?
C11 C1 C10 118.6(6) . . ?
O6 C22 C23 114.1(6) . . ?
O6 C22 C21 125.8(6) . . ?
C21 C22 C23 120.1(6) . . ?
C5 C10 C1 119.6(6) . . ?
C5 C10 C9 119.1(6) . . ?
C9 C10 C1 121.3(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
O12 C52 C44 127.1(7) . . ?
O12 C52 H52 116.5 . . ?
C44 C52 H52 116.5 . . ?
O2 C2 C3 113.2(6) . . ?
O2 C2 C1 126.9(7) . . ?
C1 C2 C3 119.7(6) . . ?
C42 C41 C51 121.2(7) . . ?
C42 C41 C50 121.2(7) . . ?
C51 C41 C50 117.6(6) . . ?
O8 C32 C24 129.0(7) . . ?
O8 C32 H32 115.5 . . ?
C24 C32 H32 115.5 . . ?
O9 C51 C41 127.1(7) . . ?
O9 C51 H51 116.4 . . ?
C41 C51 H51 116.4 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.7(7) . . ?
C27 C26 H26 118.7 . . ?
C45 C50 C41 119.4(6) . . ?
C49 C50 C45 118.4(7) . . ?
C49 C50 C41 122.2(7) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 C45 123.1(8) . . ?
C47 C46 H46 118.4 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
O1 C11 C1 128.0(7) . . ?
O1 C11 H11 116.0 . . ?
C1 C11 H11 116.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(8) . . ?
C49 C48 H48 119.8 . . ?
C46 C47 C48 119.5(8) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(8) . . ?
C48 C49 H49 120.0 . . ?
O16 C62 H62A 109.5 . . ?
O16 C62 H62B 109.5 . . ?
O16 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C27 C28 119.2(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
O17 C63 H63A 109.5 . . ?
O17 C63 H63B 109.5 . . ?
O17 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O15 C61 H61A 109.5 . . ?
O15 C61 H61B 109.5 . . ?
O15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Co2 O14 H14 102.8 . . ?
C60 O14 Co2 154.3(17) . . ?
C60 O14 H14 102.8 . . ?
O14 C60 H60A 109.5 . . ?
O14 C60 H60B 109.5 . . ?
O14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
Tb1 O3 C3 C4 172.2(5) . . . . ?
Tb1 O3 C3 C2 -10.1(7) . . . . ?
Tb1 O6 C22 C23 -7.4(7) . . . . ?
Tb1 O6 C22 C21 173.2(5) . . . . ?
Tb1 O10 C42 C43 -3.1(8) . . . . ?
Tb1 O10 C42 C41 178.0(5) . . . . ?
Tb1 O7 C23 C24 175.9(5) . . . . ?
Tb1 O7 C23 C22 0.1(8) . . . . ?
Tb1 O11 C43 C42 5.7(7) . . . . ?
Tb1 O11 C43 C44 -174.8(5) . . . . ?
Tb1 O2 C2 C3 14.4(8) . . . . ?
Tb1 O2 C2 C1 -170.2(5) . . . . ?
Tb1 O22 N2 O21 0.6(6) . . . . ?
Tb1 O22 N2 O23 -175.9(7) . . . . ?
Tb1 O19 N1 O20 168.8(6) . . . . ?
Tb1 O19 N1 O18 -10.1(6) . . . . ?
Tb1 O21 N2 O22 -0.6(6) . . . . ?
Tb1 O21 N2 O23 175.9(7) . . . . ?
Co3 O5 C31 C21 -1.7(10) . . . . ?
Co3 O3 C3 C4 17.5(8) . . . . ?
Co3 O3 C3 C2 -164.8(4) . . . . ?
Co3 O6 C22 C23 -157.0(4) . . . . ?
Co3 O6 C22 C21 23.6(8) . . . . ?
Co3 O4 C12 C4 -6.8(10) . . . . ?
Co4 O10 C42 C43 -178.9(4) . . . . ?
Co4 O10 C42 C41 2.2(10) . . . . ?
Co4 O7 C23 C24 -17.0(9) . . . . ?
Co4 O7 C23 C22 167.2(4) . . . . ?
Co4 O9 C51 C41 3.5(13) . . . . ?
Co4 O8 C32 C24 17.1(11) . . . . ?
Co2 O11 C43 C42 153.8(4) . . . . ?
Co2 O11 C43 C44 -26.7(8) . . . . ?
Co2 O2 C2 C3 162.4(4) . . . . ?
Co2 O2 C2 C1 -22.3(9) . . . . ?
Co2 O12 C52 C44 2.2(10) . . . . ?
Co2 O1 C11 C1 2.2(13) . . . . ?
O3 C3 C4 C12 10.9(10) . . . . ?
O3 C3 C4 C5 -174.4(6) . . . . ?
O3 C3 C2 O2 -2.7(8) . . . . ?
O3 C3 C2 C1 -178.4(6) . . . . ?
O10 C42 C43 O11 -1.6(8) . . . . ?
O10 C42 C43 C44 178.9(6) . . . . ?
O10 C42 C41 C51 5.5(11) . . . . ?
O10 C42 C41 C50 -178.0(6) . . . . ?
O7 C23 C24 C25 171.8(6) . . . . ?
O7 C23 C24 C32 -15.2(10) . . . . ?
O7 C23 C22 O6 4.6(8) . . . . ?
O7 C23 C22 C21 -176.0(6) . . . . ?
O4 C12 C4 C3 -17.2(11) . . . . ?
O4 C12 C4 C5 168.2(6) . . . . ?
O19 N1 O18 Tb1 10.2(6) . . . . ?
O20 N1 O18 Tb1 -168.7(6) . . . . ?
C23 C24 C32 O8 15.6(12) . . . . ?
C42 C41 C51 O9 -8.7(13) . . . . ?
C42 C41 C50 C45 -2.4(10) . . . . ?
C42 C41 C50 C49 177.3(7) . . . . ?
C25 C30 C21 C31 170.4(6) . . . . ?
C25 C30 C21 C22 -8.4(9) . . . . ?
C25 C30 C29 C28 -3.2(10) . . . . ?
C25 C24 C32 O8 -171.4(7) . . . . ?
C25 C26 C27 C28 -1.1(11) . . . . ?
C30 C25 C24 C23 6.8(10) . . . . ?
C30 C25 C24 C32 -166.2(6) . . . . ?
C30 C25 C26 C27 -1.2(10) . . . . ?
C30 C21 C31 O5 165.4(7) . . . . ?
C30 C21 C22 O6 -178.0(6) . . . . ?
C30 C21 C22 C23 2.6(9) . . . . ?
C30 C29 C28 C27 1.0(11) . . . . ?
C44 C45 C50 C41 0.5(10) . . . . ?
C44 C45 C50 C49 -179.2(6) . . . . ?
C44 C45 C46 C47 -179.8(7) . . . . ?
C43 C42 C41 C51 -173.3(7) . . . . ?
C43 C42 C41 C50 3.2(10) . . . . ?
C43 C44 C45 C50 0.5(10) . . . . ?
C43 C44 C45 C46 -178.3(7) . . . . ?
C43 C44 C52 O12 18.3(12) . . . . ?
C45 C44 C43 O11 -179.2(6) . . . . ?
C45 C44 C43 C42 0.2(10) . . . . ?
C45 C44 C52 O12 -166.1(7) . . . . ?
C45 C50 C49 C48 -0.4(11) . . . . ?
C45 C46 C47 C48 -1.7(13) . . . . ?
C21 C30 C29 C28 -179.4(6) . . . . ?
C5 C10 C9 C8 0.0(10) . . . . ?
C5 C6 C7 C8 2.2(12) . . . . ?
C24 C23 C22 O6 -171.5(6) . . . . ?
C24 C23 C22 C21 8.0(9) . . . . ?
C24 C25 C30 C21 3.8(10) . . . . ?
C24 C25 C30 C29 -172.5(6) . . . . ?
C24 C25 C26 C27 174.4(7) . . . . ?
C4 C3 C2 O2 175.2(6) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
C4 C5 C10 C1 2.8(10) . . . . ?
C4 C5 C10 C9 -179.5(6) . . . . ?
C4 C5 C6 C7 178.4(7) . . . . ?
C31 C21 C22 O6 3.3(11) . . . . ?
C31 C21 C22 C23 -176.1(6) . . . . ?
C1 C10 C9 C8 177.6(7) . . . . ?
C22 C23 C24 C25 -12.7(9) . . . . ?
C22 C23 C24 C32 160.3(6) . . . . ?
C22 C21 C31 O5 -15.9(11) . . . . ?
C10 C5 C4 C3 -9.2(10) . . . . ?
C10 C5 C4 C12 165.6(6) . . . . ?
C10 C5 C6 C7 -4.7(11) . . . . ?
C10 C1 C2 O2 179.0(7) . . . . ?
C10 C1 C2 C3 -5.9(10) . . . . ?
C10 C1 C11 O1 -167.2(8) . . . . ?
C10 C9 C8 C7 -2.6(11) . . . . ?
C29 C30 C21 C31 -13.5(9) . . . . ?
C29 C30 C21 C22 167.7(6) . . . . ?
C29 C28 C27 C26 1.2(12) . . . . ?
C52 C44 C43 O11 -3.9(11) . . . . ?
C52 C44 C43 C42 175.6(6) . . . . ?
C52 C44 C45 C50 -175.1(6) . . . . ?
C52 C44 C45 C46 6.1(10) . . . . ?
C2 C3 C4 C12 -166.7(6) . . . . ?
C2 C3 C4 C5 8.0(9) . . . . ?
C2 C1 C10 C5 4.8(10) . . . . ?
C2 C1 C10 C9 -172.8(6) . . . . ?
C2 C1 C11 O1 14.8(13) . . . . ?
C41 C42 C43 O11 177.4(6) . . . . ?
C41 C42 C43 C44 -2.1(9) . . . . ?
C41 C50 C49 C48 179.9(7) . . . . ?
C51 C41 C50 C45 174.2(7) . . . . ?
C51 C41 C50 C49 -6.1(11) . . . . ?
C9 C8 C7 C6 1.5(12) . . . . ?
C6 C5 C4 C3 167.6(6) . . . . ?
C6 C5 C4 C12 -17.5(10) . . . . ?
C6 C5 C10 C1 -174.1(6) . . . . ?
C6 C5 C10 C9 3.6(10) . . . . ?
C26 C25 C30 C21 179.5(6) . . . . ?
C26 C25 C30 C29 3.2(9) . . . . ?
C26 C25 C24 C23 -168.7(6) . . . . ?
C26 C25 C24 C32 18.3(10) . . . . ?
C50 C45 C46 C47 1.4(12) . . . . ?
C50 C41 C51 O9 174.7(8) . . . . ?
C46 C45 C50 C41 179.4(7) . . . . ?
C46 C45 C50 C49 -0.3(10) . . . . ?
C11 C1 C10 C5 -173.2(7) . . . . ?
C11 C1 C10 C9 9.2(10) . . . . ?
C11 C1 C2 O2 -3.1(11) . . . . ?
C11 C1 C2 C3 172.0(7) . . . . ?
C47 C48 C49 C50 0.1(12) . . . . ?
C49 C48 C47 C46 0.9(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.412 0.750 137.2 28.2 '3 water'
2 0.000 0.588 0.250 137.2 29.5 '3 water'
3 0.250 0.250 0.500 47.9 17.1 ?
4 0.250 0.750 1.000 47.9 17.1 ?
5 0.500 0.088 0.250 137.2 29.5 '3 water'
6 0.500 0.912 0.750 137.2 28.2 '3 water'
7 0.750 0.250 1.000 47.9 17.1 ?
8 0.750 0.750 0.500 47.9 17.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tnd525a8
_database_code_depnum_ccdc_archive 'CCDC 2105531'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Co3 La N2 O24, H2 O, N O3'
_chemical_formula_sum            'C42 H47 Co3 La N3 O29.50'
_chemical_formula_weight         1381.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2888(8)
_cell_length_b                   15.4555(13)
_cell_length_c                   16.0338(14)
_cell_angle_alpha                93.324(7)
_cell_angle_beta                 108.261(8)
_cell_angle_gamma                90.444(6)
_cell_volume                     2416.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      73.20
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    15.544
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.6581.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34920
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5934
_reflns_number_total             8664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00234(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+27.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2236
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N30B-O31B \\sim N30B-O32B \\sim N30B-O33B
 with sigma of 0.02
 O31B-O32B \\sim O32B-O33B \\sim O33B-O31B
 with sigma of 0.04
3. Restrained planarity
 N30B, O31B, O32B, O33B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N30B \\sim O31B \\sim O32B \\sim O33B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N30B) \\sim Ueq, Uanis(O31B) \\sim Ueq, Uanis(O32B) \\sim Ueq,
Uanis(O33B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N30A) \\sim Ueq, Uanis(O31A) \\sim Ueq, Uanis(O32A) \\sim Ueq,
Uanis(O33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N30B, O31B, O32B, O33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N30A)=Sof(O31A)=Sof(O32A)=Sof(O33A)=1-FVAR(1)
 Sof(N30B)=Sof(O31B)=Sof(O32B)=Sof(O33B)=FVAR(1)
7.a Free rotating group:
 O25(H25A,H25B), N30B(O31B,O32B,O33B)
7.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O18(H18A,
 H18B), O17(H17A,H17B)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C52(H52), C9(H9), C31(H31), C10(H10), C46(H46), C11(H11),
 C27(H27), C6(H6), C47(H47), C29(H29), C49(H49), C48(H48), C51(H51), C32(H32),
 C28(H28), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.44330(6) 0.24282(4) 0.80807(4) 0.0289(2) Uani 1 1 d . . . . .
Co2 Co 0.56029(16) 0.24409(11) 1.05142(11) 0.0280(4) Uani 1 1 d . . . . .
Co3 Co 0.13544(17) 0.37195(12) 0.70547(11) 0.0338(5) Uani 1 1 d . . . . .
Co4 Co 0.6767(2) 0.17292(14) 0.68543(13) 0.0472(6) Uani 1 1 d . . . . .
O11 O 0.6459(6) 0.2397(5) 0.9544(5) 0.0271(16) Uani 1 1 d . . . . .
O12 O 0.7484(8) 0.2479(5) 1.1422(5) 0.0355(18) Uani 1 1 d . . . . .
O5 O 0.0931(7) 0.4449(5) 0.6007(5) 0.0377(19) Uani 1 1 d . . . . .
O1 O 0.4580(6) 0.2391(5) 1.1405(4) 0.0279(16) Uani 1 1 d . . . . .
O6 O 0.3071(7) 0.3337(5) 0.6816(5) 0.0326(17) Uani 1 1 d . . . . .
O13 O 0.5689(7) 0.1046(5) 1.0456(5) 0.0354(18) Uani 1 1 d . . . . .
H13A H 0.519319 0.082921 0.992713 0.053 Uiso 1 1 d R U . . .
H13B H 0.528165 0.083091 1.081141 0.053 Uiso 1 1 d R U . . .
O2 O 0.3820(7) 0.2471(5) 0.9527(5) 0.0295(16) Uani 1 1 d . . . . .
O7 O 0.5083(7) 0.2443(5) 0.6661(5) 0.0345(18) Uani 1 1 d . . . . .
O14 O 0.5606(7) 0.3851(5) 1.0639(5) 0.0373(19) Uani 1 1 d . . . . .
H14A H 0.538035 0.408972 1.009506 0.056 Uiso 1 1 d R U . . .
H14B H 0.492401 0.406413 1.085459 0.056 Uiso 1 1 d R U . . .
O23 O 0.6051(7) 0.3798(5) 0.8017(5) 0.0335(18) Uani 1 1 d . . . . .
O24 O 0.6154(7) 0.5076(5) 0.8695(5) 0.0348(18) Uani 1 1 d . . . . .
O15 O 0.0285(7) 0.2601(6) 0.6248(6) 0.045(2) Uani 1 1 d . . . . .
H15A H -0.011022 0.268372 0.565531 0.067 Uiso 1 1 d R U . . .
H15B H -0.047215 0.243883 0.640121 0.067 Uiso 1 1 d R U . . .
O22 O 0.4746(7) 0.4048(5) 0.8825(5) 0.0317(17) Uani 1 1 d . . . . .
O16 O 0.2260(8) 0.4826(6) 0.7827(6) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.191741 0.531080 0.756484 0.074 Uiso 1 1 d R U . . .
H16B H 0.315107 0.487244 0.787523 0.074 Uiso 1 1 d R U . . .
O3 O 0.2124(7) 0.3026(5) 0.8143(5) 0.0341(18) Uani 1 1 d . . . . .
O20 O 0.4817(9) 0.0777(6) 0.7393(6) 0.050(2) Uani 1 1 d . . . . .
O4 O -0.0383(8) 0.3854(6) 0.7376(5) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.6932(7) 0.1974(5) 0.8112(5) 0.0365(18) Uani 1 1 d . . . . .
O19 O 0.4475(9) 0.0872(5) 0.8661(5) 0.046(2) Uani 1 1 d . . . . .
O8 O 0.7419(8) 0.2527(5) 0.6137(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.5668(9) 0.4343(7) 0.8523(6) 0.032(2) Uani 1 1 d . . . . .
O21 O 0.4720(9) -0.0398(5) 0.8070(5) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.7653(10) 0.2020(7) 0.9636(7) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.0278(10) 0.3661(7) 0.9741(7) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.1076(10) 0.4260(7) 1.0612(7) 0.028(2) Uani 1 1 d . . . . .
H7 H -0.188893 0.452911 1.063999 0.034 Uiso 1 1 calc R U . . .
C00U C 0.1262(10) 0.3401(7) 1.0507(7) 0.030(2) Uani 1 1 d . . . . .
N1 N 0.4666(10) 0.0402(7) 0.8041(7) 0.041(2) Uani 1 1 d . . . . .
C50 C 1.0137(10) 0.1196(7) 0.9659(7) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.2487(10) 0.2956(7) 1.0461(7) 0.031(3) Uani 1 1 d . . . . .
O18 O 0.2343(9) 0.1515(7) 0.7112(8) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.146500 0.176021 0.709900 0.112 Uiso 1 1 d R U . . .
H18B H 0.225011 0.094981 0.733020 0.112 Uiso 1 1 d R U . . .
C44 C 0.8616(10) 0.1863(7) 1.0440(7) 0.031(2) Uani 1 1 d . . . . .
C8 C -0.0079(11) 0.4034(8) 1.1402(8) 0.035(3) Uani 1 1 d . . . . .
H8 H -0.018903 0.416057 1.196241 0.042 Uiso 1 1 calc R U . . .
C52 C 0.8520(11) 0.2201(7) 1.1281(8) 0.034(3) Uani 1 1 d . . . . .
H52 H 0.933301 0.220859 1.177003 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1046(11) 0.3624(7) 1.1311(7) 0.032(3) Uani 1 1 d . . . . .
H9 H 0.173286 0.347977 1.183249 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1617(11) 0.4508(8) 0.5480(8) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.132926 0.492972 0.505616 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0529(10) 0.3511(7) 0.8886(7) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.2742(11) 0.2852(7) 0.9649(7) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.5310(11) 0.3249(7) 0.5468(7) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.2771(11) 0.4018(8) 0.5448(7) 0.034(3) Uani 1 1 d . . . . .
C10 C 0.3387(11) 0.2626(7) 1.1260(8) 0.032(3) Uani 1 1 d . . . . .
H10 H 0.301517 0.258356 1.172913 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4640(10) 0.3029(7) 0.6084(7) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.4600(11) 0.3786(7) 0.4752(7) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.3339(11) 0.4132(7) 0.4737(7) 0.031(2) Uani 1 1 d . . . . .
O9 O 0.8739(11) 0.1322(8) 0.7267(6) 0.076(4) Uani 1 1 d . . . . .
O25 O 0.2504(18) 0.6344(9) 0.7169(9) 0.095(4) Uani 1 1 d G . . . .
H25A H 0.187366 0.623005 0.666602 0.142 Uiso 1 1 d G U . . .
H25B H 0.323038 0.610054 0.710715 0.142 Uiso 1 1 d G U . . .
C46 C 1.0825(11) 0.1140(7) 1.1250(7) 0.034(3) Uani 1 1 d . . . . .
H46 H 1.064835 0.126477 1.179055 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0517(11) 0.3745(8) 0.8110(8) 0.038(3) Uani 1 1 d . . . . .
H11 H -0.140530 0.382560 0.815959 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1764(10) 0.3154(7) 0.8851(7) 0.025(2) Uani 1 1 d . . . . .
C45 C 0.9876(10) 0.1415(7) 1.0445(7) 0.031(3) Uani 1 1 d . . . . .
C27 C 0.4446(11) 0.4377(8) 0.3364(7) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.481659 0.444969 0.289878 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0883(11) 0.4096(7) 0.9810(8) 0.035(3) Uani 1 1 d . . . . .
H6 H -0.154315 0.427772 0.929379 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3421(11) 0.3474(7) 0.6127(7) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.7915(11) 0.1778(7) 0.8815(7) 0.031(2) Uani 1 1 d . . . . .
C47 C 1.1959(11) 0.0708(7) 1.1249(7) 0.033(3) Uani 1 1 d . . . . .
H47 H 1.258831 0.055648 1.179057 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2657(11) 0.4605(8) 0.4006(7) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.179154 0.483766 0.397354 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9148(11) 0.1420(8) 0.8832(8) 0.036(3) Uani 1 1 d . . . . .
C49 C 1.1332(11) 0.0733(8) 0.9678(9) 0.039(3) Uani 1 1 d . . . . .
H49 H 1.153144 0.059092 0.914743 0.046 Uiso 1 1 calc R U . . .
C48 C 1.2215(11) 0.0486(8) 1.0481(8) 0.040(3) Uani 1 1 d . . . . .
H48 H 1.299914 0.016110 1.049154 0.047 Uiso 1 1 calc R U . . .
C51 C 0.9509(14) 0.1262(9) 0.8039(9) 0.054(4) Uani 1 1 d . . . . .
H51 H 1.042219 0.109618 0.810812 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6685(12) 0.3055(8) 0.5603(8) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.712950 0.334805 0.525896 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3194(12) 0.4743(9) 0.3339(8) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.272163 0.508200 0.286698 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5129(11) 0.3916(8) 0.4064(8) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.598589 0.367742 0.408328 0.048 Uiso 1 1 calc R U . . .
O17 O 0.6056(12) 0.0777(8) 0.6001(9) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.649394 0.018884 0.591976 0.137 Uiso 1 1 d R U . . .
H17B H 0.512967 0.070140 0.549342 0.137 Uiso 1 1 d R U . . .
N30B N -0.0197(15) 0.2787(9) 0.4163(8) 0.059(7) Uani 0.53(2) 1 d DG U P A 1
O31B O 0.053(2) 0.2327(13) 0.4739(11) 0.072(6) Uani 0.53(2) 1 d DG U P A 1
O32B O -0.002(2) 0.2796(16) 0.3434(10) 0.093(8) Uani 0.53(2) 1 d DG U P A 1
O33B O -0.111(2) 0.3234(14) 0.4321(12) 0.083(7) Uani 0.53(2) 1 d DG U P A 1
N30A N 0.070(4) 0.244(2) 0.415(2) 0.084(10) Uani 0.47(2) 1 d . U P A 2
O31A O 0.157(3) 0.197(2) 0.464(2) 0.111(12) Uani 0.47(2) 1 d . U P A 2
O32A O 0.072(3) 0.239(2) 0.3330(14) 0.082(9) Uani 0.47(2) 1 d . U P A 2
O33A O -0.010(3) 0.2964(19) 0.4357(17) 0.075(9) Uani 0.47(2) 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
La1 O11 2.608(7) . ?
La1 O6 2.575(7) . ?
La1 O2 2.584(7) . ?
La1 O7 2.568(7) . ?
La1 O23 2.709(8) . ?
La1 O22 2.682(8) . ?
La1 O3 2.584(7) . ?
La1 O20 2.801(10) . ?
La1 O10 2.656(7) . ?
La1 O19 2.624(8) . ?
La1 O18 2.575(9) . ?
Co2 O11 2.011(7) . ?
Co2 O12 2.022(8) . ?
Co2 O1 2.026(7) . ?
Co2 O13 2.156(8) . ?
Co2 O2 2.016(7) . ?
Co2 O14 2.177(8) . ?
Co3 O5 2.013(8) . ?
Co3 O6 2.008(7) . ?
Co3 O15 2.166(9) . ?
Co3 O16 2.081(9) . ?
Co3 O3 2.045(7) . ?
Co3 O4 2.018(8) . ?
Co4 O7 2.012(7) . ?
Co4 O10 1.983(8) . ?
Co4 O8 1.983(9) . ?
Co4 O9 2.044(9) . ?
Co4 O17 1.922(13) . ?
O11 C43 1.334(11) . ?
O12 C52 1.232(12) . ?
O5 C31 1.266(13) . ?
O1 C10 1.237(12) . ?
O6 C22 1.291(12) . ?
O13 H13A 0.8856 . ?
O13 H13B 0.8844 . ?
O2 C2 1.323(12) . ?
O7 C23 1.313(12) . ?
O14 H14A 0.9280 . ?
O14 H14B 0.9288 . ?
O23 N2 1.285(11) . ?
O24 N2 1.215(11) . ?
O15 H15A 0.9264 . ?
O15 H15B 0.9236 . ?
O22 N2 1.283(11) . ?
O16 H16A 0.9001 . ?
O16 H16B 0.8979 . ?
O3 C3 1.307(12) . ?
O20 N1 1.268(12) . ?
O4 C11 1.248(13) . ?
O10 C42 1.310(13) . ?
O19 N1 1.264(12) . ?
O8 C32 1.286(13) . ?
O21 N1 1.241(12) . ?
C43 C44 1.393(14) . ?
C43 C42 1.453(15) . ?
C5 C00U 1.407(15) . ?
C5 C4 1.477(15) . ?
C5 C6 1.406(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(15) . ?
C7 C6 1.371(15) . ?
C00U C1 1.461(14) . ?
C00U C9 1.399(15) . ?
C50 C45 1.392(15) . ?
C50 C41 1.459(15) . ?
C50 C49 1.420(15) . ?
C1 C2 1.407(15) . ?
C1 C10 1.448(15) . ?
O18 H18A 0.9774 . ?
O18 H18B 0.9749 . ?
C44 C52 1.450(16) . ?
C44 C45 1.473(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(15) . ?
C52 H52 0.9500 . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C31 C21 1.426(16) . ?
C4 C11 1.435(15) . ?
C4 C3 1.405(14) . ?
C2 C3 1.461(14) . ?
C24 C23 1.425(15) . ?
C24 C25 1.460(15) . ?
C24 C32 1.401(16) . ?
C21 C30 1.452(15) . ?
C21 C22 1.415(15) . ?
C10 H10 0.9500 . ?
C23 C22 1.453(15) . ?
C25 C30 1.401(15) . ?
C25 C26 1.398(15) . ?
C30 C29 1.412(15) . ?
O9 C51 1.251(16) . ?
O25 H25A 0.8694 . ?
O25 H25B 0.8697 . ?
C46 H46 0.9500 . ?
C46 C45 1.442(15) . ?
C46 C47 1.349(15) . ?
C11 H11 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.401(16) . ?
C27 C26 1.367(15) . ?
C6 H6 0.9500 . ?
C42 C41 1.381(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(15) . ?
C41 C51 1.440(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.399(17) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
O17 H17A 1.0372 . ?
O17 H17B 1.0422 . ?
N30B O31B 1.2527 . ?
N30B O32B 1.2409 . ?
N30B O33B 1.2507 . ?
N30A O31A 1.26(4) . ?
N30A O32A 1.31(4) . ?
N30A O33A 1.27(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 La1 O23 76.5(2) . . ?
O11 La1 O22 73.8(2) . . ?
O11 La1 O20 96.5(2) . . ?
O11 La1 O10 57.8(2) . . ?
O11 La1 O19 72.0(2) . . ?
O6 La1 O11 146.7(2) . . ?
O6 La1 O2 119.6(2) . . ?
O6 La1 O23 72.3(2) . . ?
O6 La1 O22 76.6(2) . . ?
O6 La1 O3 62.3(2) . . ?
O6 La1 O20 109.3(2) . . ?
O6 La1 O10 117.5(2) . . ?
O6 La1 O19 141.3(3) . . ?
O6 La1 O18 71.5(3) . . ?
O2 La1 O11 62.9(2) . . ?
O2 La1 O23 112.2(2) . . ?
O2 La1 O22 69.7(2) . . ?
O2 La1 O3 59.2(2) . . ?
O2 La1 O20 115.7(2) . . ?
O2 La1 O10 118.9(2) . . ?
O2 La1 O19 69.0(2) . . ?
O7 La1 O11 116.3(2) . . ?
O7 La1 O6 59.9(2) . . ?
O7 La1 O2 177.8(2) . . ?
O7 La1 O23 65.6(2) . . ?
O7 La1 O22 108.2(2) . . ?
O7 La1 O3 120.7(2) . . ?
O7 La1 O20 66.2(2) . . ?
O7 La1 O10 60.8(2) . . ?
O7 La1 O19 112.9(3) . . ?
O7 La1 O18 84.1(3) . . ?
O23 La1 O20 120.9(2) . . ?
O22 La1 O23 47.2(2) . . ?
O22 La1 O20 165.6(2) . . ?
O3 La1 O11 118.6(2) . . ?
O3 La1 O23 107.6(2) . . ?
O3 La1 O22 68.8(2) . . ?
O3 La1 O20 125.6(3) . . ?
O3 La1 O10 173.8(2) . . ?
O3 La1 O19 103.8(3) . . ?
O10 La1 O23 67.1(2) . . ?
O10 La1 O22 105.0(2) . . ?
O10 La1 O20 60.6(2) . . ?
O19 La1 O23 143.2(2) . . ?
O19 La1 O22 134.9(2) . . ?
O19 La1 O20 46.9(2) . . ?
O19 La1 O10 80.2(3) . . ?
O18 La1 O11 141.4(3) . . ?
O18 La1 O2 97.7(3) . . ?
O18 La1 O23 141.1(3) . . ?
O18 La1 O22 133.4(3) . . ?
O18 La1 O3 66.6(3) . . ?
O18 La1 O20 60.5(3) . . ?
O18 La1 O10 119.5(3) . . ?
O18 La1 O19 69.9(3) . . ?
O11 Co2 O12 90.1(3) . . ?
O11 Co2 O1 173.6(3) . . ?
O11 Co2 O13 86.5(3) . . ?
O11 Co2 O2 84.6(3) . . ?
O11 Co2 O14 94.3(3) . . ?
O12 Co2 O1 94.8(3) . . ?
O12 Co2 O13 88.2(3) . . ?
O12 Co2 O14 88.9(3) . . ?
O1 Co2 O13 89.6(3) . . ?
O1 Co2 O14 89.8(3) . . ?
O13 Co2 O14 176.9(3) . . ?
O2 Co2 O12 173.8(3) . . ?
O2 Co2 O1 90.7(3) . . ?
O2 Co2 O13 94.7(3) . . ?
O2 Co2 O14 88.3(3) . . ?
O5 Co3 O15 91.7(3) . . ?
O5 Co3 O16 87.5(4) . . ?
O5 Co3 O3 170.3(3) . . ?
O5 Co3 O4 100.2(3) . . ?
O6 Co3 O5 89.5(3) . . ?
O6 Co3 O15 88.8(3) . . ?
O6 Co3 O16 94.8(3) . . ?
O6 Co3 O3 82.3(3) . . ?
O6 Co3 O4 168.2(3) . . ?
O16 Co3 O15 176.3(3) . . ?
O3 Co3 O15 93.3(3) . . ?
O3 Co3 O16 88.0(3) . . ?
O4 Co3 O15 84.2(3) . . ?
O4 Co3 O16 92.4(3) . . ?
O4 Co3 O3 88.5(3) . . ?
O7 Co4 O9 163.3(5) . . ?
O10 Co4 O7 82.9(3) . . ?
O10 Co4 O9 87.5(3) . . ?
O8 Co4 O7 88.5(3) . . ?
O8 Co4 O10 124.4(4) . . ?
O8 Co4 O9 85.6(4) . . ?
O17 Co4 O7 100.4(4) . . ?
O17 Co4 O10 135.1(4) . . ?
O17 Co4 O8 100.5(4) . . ?
O17 Co4 O9 96.1(5) . . ?
Co2 O11 La1 105.9(2) . . ?
C43 O11 La1 125.6(6) . . ?
C43 O11 Co2 121.6(6) . . ?
C52 O12 Co2 124.3(8) . . ?
C31 O5 Co3 126.9(7) . . ?
C10 O1 Co2 123.3(7) . . ?
Co3 O6 La1 108.5(3) . . ?
C22 O6 La1 124.6(6) . . ?
C22 O6 Co3 126.8(7) . . ?
Co2 O13 H13A 109.9 . . ?
Co2 O13 H13B 110.3 . . ?
H13A O13 H13B 103.7 . . ?
Co2 O2 La1 106.6(3) . . ?
C2 O2 La1 125.0(6) . . ?
C2 O2 Co2 121.1(7) . . ?
Co4 O7 La1 106.4(3) . . ?
C23 O7 La1 122.4(6) . . ?
C23 O7 Co4 127.9(7) . . ?
Co2 O14 H14A 111.9 . . ?
Co2 O14 H14B 113.0 . . ?
H14A O14 H14B 101.5 . . ?
N2 O23 La1 98.4(6) . . ?
Co3 O15 H15A 115.8 . . ?
Co3 O15 H15B 111.5 . . ?
H15A O15 H15B 101.1 . . ?
N2 O22 La1 99.8(6) . . ?
Co3 O16 H16A 111.3 . . ?
Co3 O16 H16B 111.0 . . ?
H16A O16 H16B 102.8 . . ?
Co3 O3 La1 106.9(3) . . ?
C3 O3 La1 125.9(6) . . ?
C3 O3 Co3 122.7(6) . . ?
N1 O20 La1 93.3(7) . . ?
C11 O4 Co3 126.2(7) . . ?
Co4 O10 La1 104.1(3) . . ?
C42 O10 La1 125.1(6) . . ?
C42 O10 Co4 129.1(7) . . ?
N1 O19 La1 102.0(6) . . ?
C32 O8 Co4 126.3(8) . . ?
O24 N2 O23 121.7(8) . . ?
O24 N2 O22 123.7(9) . . ?
O22 N2 O23 114.6(9) . . ?
O11 C43 C44 124.7(9) . . ?
O11 C43 C42 114.8(9) . . ?
C44 C43 C42 120.5(9) . . ?
C00U C5 C4 119.0(9) . . ?
C6 C5 C00U 119.4(10) . . ?
C6 C5 C4 121.5(10) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(10) . . ?
C5 C00U C1 120.9(10) . . ?
C9 C00U C5 117.2(9) . . ?
C9 C00U C1 121.8(10) . . ?
O19 N1 O20 117.7(10) . . ?
O21 N1 O20 121.2(10) . . ?
O21 N1 O19 121.1(10) . . ?
C45 C50 C41 119.0(9) . . ?
C45 C50 C49 119.4(10) . . ?
C49 C50 C41 121.5(11) . . ?
C2 C1 C00U 119.3(9) . . ?
C2 C1 C10 122.5(10) . . ?
C10 C1 C00U 118.2(10) . . ?
La1 O18 H18A 113.8 . . ?
La1 O18 H18B 113.9 . . ?
H18A O18 H18B 100.1 . . ?
C43 C44 C52 123.4(10) . . ?
C43 C44 C45 119.0(10) . . ?
C52 C44 C45 117.3(9) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.3(10) . . ?
C9 C8 H8 121.8 . . ?
O12 C52 C44 126.2(11) . . ?
O12 C52 H52 116.9 . . ?
C44 C52 H52 116.9 . . ?
C00U C9 H9 117.5 . . ?
C8 C9 C00U 124.9(11) . . ?
C8 C9 H9 117.5 . . ?
O5 C31 H31 116.1 . . ?
O5 C31 C21 127.8(11) . . ?
C21 C31 H31 116.1 . . ?
C11 C4 C5 117.9(9) . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 C11 122.0(10) . . ?
O2 C2 C1 124.9(9) . . ?
O2 C2 C3 114.6(9) . . ?
C1 C2 C3 120.4(9) . . ?
C23 C24 C25 118.8(9) . . ?
C32 C24 C23 121.0(10) . . ?
C32 C24 C25 119.7(10) . . ?
C31 C21 C30 119.1(9) . . ?
C22 C21 C31 120.9(10) . . ?
C22 C21 C30 119.9(10) . . ?
O1 C10 C1 127.9(10) . . ?
O1 C10 H10 116.0 . . ?
C1 C10 H10 116.0 . . ?
O7 C23 C24 123.5(9) . . ?
O7 C23 C22 115.5(9) . . ?
C24 C23 C22 121.0(9) . . ?
C30 C25 C24 119.1(10) . . ?
C26 C25 C24 120.7(10) . . ?
C26 C25 C30 120.1(10) . . ?
C25 C30 C21 121.4(10) . . ?
C25 C30 C29 116.9(10) . . ?
C29 C30 C21 121.7(10) . . ?
C51 O9 Co4 128.4(8) . . ?
H25A O25 H25B 104.5 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C45 121.2(11) . . ?
O4 C11 C4 126.8(10) . . ?
O4 C11 H11 116.6 . . ?
C4 C11 H11 116.6 . . ?
O3 C3 C4 125.6(9) . . ?
O3 C3 C2 114.5(8) . . ?
C4 C3 C2 119.8(9) . . ?
C50 C45 C44 120.5(10) . . ?
C50 C45 C46 118.0(9) . . ?
C46 C45 C44 121.4(10) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(11) . . ?
C7 C6 H6 119.6 . . ?
O6 C22 C21 126.9(10) . . ?
O6 C22 C23 114.6(9) . . ?
C21 C22 C23 118.4(9) . . ?
O10 C42 C43 113.9(9) . . ?
O10 C42 C41 126.1(10) . . ?
C41 C42 C43 119.8(10) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(11) . . ?
C48 C47 H47 119.5 . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.7(10) . . ?
C28 C29 H29 118.7 . . ?
C42 C41 C50 120.8(10) . . ?
C42 C41 C51 121.5(10) . . ?
C51 C41 C50 117.7(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(12) . . ?
C48 C49 H49 120.1 . . ?
C47 C48 C49 120.6(11) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
O9 C51 C41 126.5(11) . . ?
O9 C51 H51 116.8 . . ?
C41 C51 H51 116.8 . . ?
O8 C32 C24 127.8(12) . . ?
O8 C32 H32 116.1 . . ?
C24 C32 H32 116.1 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(11) . . ?
C29 C28 H28 120.4 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
Co4 O17 H17A 129.5 . . ?
Co4 O17 H17B 130.4 . . ?
H17A O17 H17B 100.2 . . ?
O32B N30B O31B 120.0 . . ?
O32B N30B O33B 120.0 . . ?
O33B N30B O31B 120.1 . . ?
O31A N30A O32A 113(4) . . ?
O31A N30A O33A 128(4) . . ?
O33A N30A O32A 119(3) . . ?

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
La1 O11 C43 C44 -167.0(8) . . . . ?
La1 O11 C43 C42 13.5(12) . . . . ?
La1 O6 C22 C21 -174.8(9) . . . . ?
La1 O6 C22 C23 3.2(14) . . . . ?
La1 O2 C2 C1 -172.8(8) . . . . ?
La1 O2 C2 C3 8.8(12) . . . . ?
La1 O7 C23 C24 157.5(8) . . . . ?
La1 O7 C23 C22 -20.5(13) . . . . ?
La1 O23 N2 O24 179.5(8) . . . . ?
La1 O23 N2 O22 -0.5(8) . . . . ?
La1 O22 N2 O23 0.5(8) . . . . ?
La1 O22 N2 O24 -179.5(8) . . . . ?
La1 O3 C3 C4 177.3(8) . . . . ?
La1 O3 C3 C2 -5.6(12) . . . . ?
La1 O20 N1 O19 -2.0(10) . . . . ?
La1 O20 N1 O21 178.8(9) . . . . ?
La1 O10 C42 C43 -13.8(13) . . . . ?
La1 O10 C42 C41 169.9(9) . . . . ?
La1 O19 N1 O20 2.2(11) . . . . ?
La1 O19 N1 O21 -178.6(8) . . . . ?
Co2 O11 C43 C44 -20.4(13) . . . . ?
Co2 O11 C43 C42 160.1(7) . . . . ?
Co2 O12 C52 C44 5.2(16) . . . . ?
Co2 O1 C10 C1 1.1(16) . . . . ?
Co2 O2 C2 C1 -26.6(14) . . . . ?
Co2 O2 C2 C3 155.0(7) . . . . ?
Co3 O5 C31 C21 6.5(19) . . . . ?
Co3 O6 C22 C21 9.2(17) . . . . ?
Co3 O6 C22 C23 -172.7(7) . . . . ?
Co3 O3 C3 C4 24.5(14) . . . . ?
Co3 O3 C3 C2 -158.4(7) . . . . ?
Co3 O4 C11 C4 0.7(19) . . . . ?
Co4 O7 C23 C24 1.0(16) . . . . ?
Co4 O7 C23 C22 -177.0(7) . . . . ?
Co4 O10 C42 C43 -176.7(7) . . . . ?
Co4 O10 C42 C41 6.9(17) . . . . ?
Co4 O8 C32 C24 6.7(18) . . . . ?
Co4 O9 C51 C41 4(2) . . . . ?
O11 C43 C44 C52 -9.0(17) . . . . ?
O11 C43 C44 C45 178.0(9) . . . . ?
O11 C43 C42 O10 0.4(13) . . . . ?
O11 C43 C42 C41 177.0(10) . . . . ?
O5 C31 C21 C30 174.4(12) . . . . ?
O5 C31 C21 C22 -10(2) . . . . ?
O2 C2 C3 O3 -2.0(13) . . . . ?
O2 C2 C3 C4 175.3(9) . . . . ?
O7 C23 C22 O6 10.9(15) . . . . ?
O7 C23 C22 C21 -170.8(10) . . . . ?
O10 C42 C41 C50 -177.3(10) . . . . ?
O10 C42 C41 C51 3.2(19) . . . . ?
C43 C44 C52 O12 18.1(18) . . . . ?
C43 C44 C45 C50 3.6(16) . . . . ?
C43 C44 C45 C46 -172.2(10) . . . . ?
C43 C42 C41 C50 6.6(17) . . . . ?
C43 C42 C41 C51 -172.9(11) . . . . ?
C5 C00U C1 C2 5.4(16) . . . . ?
C5 C00U C1 C10 -173.6(10) . . . . ?
C5 C00U C9 C8 3.6(17) . . . . ?
C5 C4 C11 O4 162.5(12) . . . . ?
C5 C4 C3 O3 -177.0(10) . . . . ?
C5 C4 C3 C2 6.1(16) . . . . ?
C7 C8 C9 C00U -1.4(17) . . . . ?
C00U C5 C4 C11 177.2(10) . . . . ?
C00U C5 C4 C3 -3.2(15) . . . . ?
C00U C5 C6 C7 -0.7(16) . . . . ?
C00U C1 C2 O2 179.2(10) . . . . ?
C00U C1 C2 C3 -2.4(16) . . . . ?
C00U C1 C10 O1 -164.3(11) . . . . ?
C50 C41 C51 O9 171.5(14) . . . . ?
C50 C49 C48 C47 -1.9(17) . . . . ?
C1 C00U C9 C8 -179.5(11) . . . . ?
C1 C2 C3 O3 179.5(9) . . . . ?
C1 C2 C3 C4 -3.3(16) . . . . ?
C44 C43 C42 O10 -179.1(10) . . . . ?
C44 C43 C42 C41 -2.5(16) . . . . ?
C8 C7 C6 C5 3.0(17) . . . . ?
C52 C44 C45 C50 -169.7(10) . . . . ?
C52 C44 C45 C46 14.4(16) . . . . ?
C9 C00U C1 C2 -171.5(10) . . . . ?
C9 C00U C1 C10 9.5(16) . . . . ?
C31 C21 C30 C25 168.9(11) . . . . ?
C31 C21 C30 C29 -10.3(17) . . . . ?
C31 C21 C22 O6 1(2) . . . . ?
C31 C21 C22 C23 -176.5(11) . . . . ?
C4 C5 C00U C1 -2.5(15) . . . . ?
C4 C5 C00U C9 174.5(10) . . . . ?
C4 C5 C6 C7 -177.5(10) . . . . ?
C2 C1 C10 O1 16.7(18) . . . . ?
C24 C23 C22 O6 -167.1(10) . . . . ?
C24 C23 C22 C21 11.1(17) . . . . ?
C24 C25 C30 C21 4.3(17) . . . . ?
C24 C25 C30 C29 -176.5(10) . . . . ?
C24 C25 C26 C27 176.5(11) . . . . ?
C21 C30 C29 C28 178.0(12) . . . . ?
C10 C1 C2 O2 -1.9(17) . . . . ?
C10 C1 C2 C3 176.5(10) . . . . ?
C23 C24 C25 C30 5.7(16) . . . . ?
C23 C24 C25 C26 -170.8(11) . . . . ?
C23 C24 C32 O8 16(2) . . . . ?
C25 C24 C23 O7 168.6(10) . . . . ?
C25 C24 C23 C22 -13.5(16) . . . . ?
C25 C24 C32 O8 -172.3(11) . . . . ?
C25 C30 C29 C28 -1.2(18) . . . . ?
C30 C21 C22 O6 177.0(11) . . . . ?
C30 C21 C22 C23 -1.0(17) . . . . ?
C30 C25 C26 C27 0.0(19) . . . . ?
C30 C29 C28 C27 2.2(19) . . . . ?
C46 C47 C48 C49 2.6(18) . . . . ?
C11 C4 C3 O3 2.6(18) . . . . ?
C11 C4 C3 C2 -174.3(10) . . . . ?
C3 C4 C11 O4 -17(2) . . . . ?
C45 C50 C41 C42 -5.4(17) . . . . ?
C45 C50 C41 C51 174.0(11) . . . . ?
C45 C50 C49 C48 1.4(16) . . . . ?
C45 C44 C52 O12 -168.9(11) . . . . ?
C45 C46 C47 C48 -2.8(18) . . . . ?
C6 C5 C00U C1 -179.4(10) . . . . ?
C6 C5 C00U C9 -2.4(15) . . . . ?
C6 C5 C4 C11 -6.0(16) . . . . ?
C6 C5 C4 C3 173.6(10) . . . . ?
C6 C7 C8 C9 -2.0(16) . . . . ?
C22 C21 C30 C25 -6.7(17) . . . . ?
C22 C21 C30 C29 174.1(11) . . . . ?
C42 C43 C44 C52 170.4(10) . . . . ?
C42 C43 C44 C45 -2.6(15) . . . . ?
C42 C41 C51 O9 -9(2) . . . . ?
C47 C46 C45 C50 2.2(17) . . . . ?
C47 C46 C45 C44 178.1(11) . . . . ?
C41 C50 C45 C44 0.3(16) . . . . ?
C41 C50 C45 C46 176.2(10) . . . . ?
C41 C50 C49 C48 -176.3(11) . . . . ?
C49 C50 C45 C44 -177.5(10) . . . . ?
C49 C50 C45 C46 -1.5(16) . . . . ?
C49 C50 C41 C42 172.2(11) . . . . ?
C49 C50 C41 C51 -8.3(17) . . . . ?
C32 C24 C23 O7 -19.6(17) . . . . ?
C32 C24 C23 C22 158.3(11) . . . . ?
C32 C24 C25 C30 -166.2(11) . . . . ?
C32 C24 C25 C26 17.2(17) . . . . ?
C28 C27 C26 C25 1(2) . . . . ?
C26 C25 C30 C21 -179.2(11) . . . . ?
C26 C25 C30 C29 0.1(17) . . . . ?
C26 C27 C28 C29 -2.1(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.967 0.000 0.500 383.1 126.6 '3 ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
