# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1851879'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H85 Co Dy O13 P3 S4'
_chemical_formula_sum            'C59 H85 Co Dy O13 P3 S4'
_chemical_formula_weight         1444.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2941(12)
_cell_length_b                   16.0878(17)
_cell_length_c                   20.250(2)
_cell_angle_alpha                99.308(2)
_cell_angle_beta                 99.692(2)
_cell_angle_gamma                102.967(2)
_cell_volume                     3457.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9134
_cell_measurement_theta_min      2.325
_cell_measurement_theta_max      27.457

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.557
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20378
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12829
_reflns_number_gt                11229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+1.2303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12829
_refine_ls_number_parameters     750
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.81150(5) 0.71119(3) 0.26610(3) 0.03889(13) Uani 1 1 d . . . . .
Dy1 Dy 0.61559(2) 0.44788(2) 0.26204(2) 0.03518(8) Uani 1 1 d . . . . .
O1 O 0.6990(3) 0.35878(17) 0.17444(14) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.6747(3) 0.36269(18) 0.32570(14) 0.0444(6) Uani 1 1 d . . . . .
O3 O 0.4549(3) 0.43983(18) 0.34805(14) 0.0435(6) Uani 1 1 d . . . . .
O4 O 0.4460(2) 0.36589(18) 0.19355(13) 0.0408(6) Uani 1 1 d . . . . .
O5 O 0.8239(3) 0.51912(19) 0.27727(17) 0.0522(7) Uani 1 1 d . . . . .
O6 O 0.6143(3) 0.53391(19) 0.18167(15) 0.0552(8) Uani 1 1 d . . . . .
O7 O 0.6241(3) 0.58111(19) 0.32643(16) 0.0534(8) Uani 1 1 d . . . . .
O8 O 1.0085(3) 0.6347(2) 0.34784(19) 0.0682(9) Uani 1 1 d . . . . .
O9 O 0.9831(3) 0.6054(2) 0.22306(19) 0.0625(9) Uani 1 1 d . . . . .
O10 O 0.7404(4) 0.6237(2) 0.11517(17) 0.0713(10) Uani 1 1 d . . . . .
O11 O 0.5693(3) 0.6745(2) 0.1604(2) 0.0708(10) Uani 1 1 d . . . . .
O12 O 0.7886(3) 0.6998(3) 0.41265(17) 0.0720(10) Uani 1 1 d . . . . .
O13 O 0.6093(4) 0.7357(2) 0.3504(2) 0.0806(11) Uani 1 1 d . . . . .
P1 P 0.90210(10) 0.60784(7) 0.28031(6) 0.0424(2) Uani 1 1 d . . . . .
P2 P 0.67533(10) 0.62567(7) 0.17932(5) 0.0427(2) Uani 1 1 d . . . . .
P3 P 0.69878(11) 0.67394(7) 0.33808(6) 0.0457(3) Uani 1 1 d . . . . .
S1 S 0.48144(11) 0.27581(7) 0.05611(5) 0.0460(2) Uani 1 1 d . . . . .
S2 S 0.86274(10) 0.28211(7) 0.26909(6) 0.0471(2) Uani 1 1 d . . . . .
S3 S 0.56343(12) 0.34547(9) 0.44908(6) 0.0555(3) Uani 1 1 d . . . . .
S4 S 0.21944(10) 0.39085(8) 0.24190(6) 0.0493(3) Uani 1 1 d . . . . .
C1 C 0.6497(6) -0.0495(4) 0.1054(3) 0.0797(17) Uani 1 1 d . . . . .
H1A H 0.659542 -0.029816 0.063841 0.120 Uiso 1 1 calc R U . . .
H1B H 0.624760 -0.112073 0.095903 0.120 Uiso 1 1 calc R U . . .
H1C H 0.727134 -0.029102 0.138270 0.120 Uiso 1 1 calc R U . . .
C2 C 0.5428(7) -0.0386(4) 0.2037(3) 0.091(2) Uani 1 1 d . . . . .
H2A H 0.624267 -0.021125 0.232900 0.136 Uiso 1 1 calc R U . . .
H2B H 0.510436 -0.100491 0.197193 0.136 Uiso 1 1 calc R U . . .
H2C H 0.488789 -0.009443 0.224658 0.136 Uiso 1 1 calc R U . . .
C3 C 0.4254(6) -0.0556(3) 0.0838(3) 0.0816(18) Uani 1 1 d . . . . .
H3A H 0.362366 -0.031297 0.099437 0.122 Uiso 1 1 calc R U . . .
H3B H 0.403713 -0.117451 0.081297 0.122 Uiso 1 1 calc R U . . .
H3C H 0.431793 -0.044322 0.039241 0.122 Uiso 1 1 calc R U . . .
C4 C 0.5506(5) -0.0139(3) 0.1340(2) 0.0551(11) Uani 1 1 d . . . . .
C5 C 0.5854(4) 0.0862(3) 0.1438(2) 0.0427(9) Uani 1 1 d . . . . .
C6 C 0.5220(4) 0.1316(3) 0.1046(2) 0.0426(9) Uani 1 1 d . . . . .
H6 H 0.451821 0.100575 0.071326 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5592(4) 0.2219(3) 0.11278(19) 0.0390(8) Uani 1 1 d . . . . .
C8 C 0.6635(4) 0.2683(2) 0.16288(19) 0.0373(8) Uani 1 1 d . . . . .
C9 C 0.7303(4) 0.2248(3) 0.2030(2) 0.0386(8) Uani 1 1 d . . . . .
C10 C 0.6918(4) 0.1349(3) 0.1924(2) 0.0429(9) Uani 1 1 d . . . . .
H10 H 0.738289 0.105959 0.218317 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7862(5) 0.3914(3) 0.1344(3) 0.0611(13) Uani 1 1 d . . . . .
H11A H 0.860156 0.372036 0.145725 0.092 Uiso 1 1 calc R U . . .
H11B H 0.807096 0.453958 0.144349 0.092 Uiso 1 1 calc R U . . .
H11C H 0.749564 0.369860 0.086613 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8358(11) 0.1254(6) 0.5331(4) 0.175(4) Uani 1 1 d D U . . .
H12A H 0.888463 0.090672 0.549611 0.263 Uiso 1 1 calc R U . . .
H12B H 0.765004 0.118314 0.554050 0.263 Uiso 1 1 calc R U . . .
H12C H 0.881409 0.185664 0.544346 0.263 Uiso 1 1 calc R U . . .
C13 C 0.6657(9) 0.0245(7) 0.4457(6) 0.201(4) Uani 1 1 d D U . . .
H13A H 0.670744 -0.026475 0.415405 0.302 Uiso 1 1 calc R U . . .
H13B H 0.599382 0.046245 0.424857 0.302 Uiso 1 1 calc R U . . .
H13C H 0.649805 0.009591 0.488022 0.302 Uiso 1 1 calc R U . . .
C14 C 0.8789(11) 0.0507(7) 0.4261(5) 0.182(3) Uani 1 1 d D U . . .
H14A H 0.960288 0.089479 0.433484 0.273 Uiso 1 1 calc R U . . .
H14B H 0.844316 0.032297 0.377870 0.273 Uiso 1 1 calc R U . . .
H14C H 0.884900 0.000725 0.445425 0.273 Uiso 1 1 calc R U . . .
C15 C 0.7949(10) 0.0981(5) 0.4606(4) 0.126(2) Uani 1 1 d . U . . .
C16 C 0.7739(5) 0.1742(3) 0.4276(2) 0.0620(13) Uani 1 1 d . . . . .
C17 C 0.8239(5) 0.1953(3) 0.3734(2) 0.0536(11) Uani 1 1 d . . . . .
H17 H 0.878723 0.165030 0.358244 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7961(4) 0.2604(3) 0.3399(2) 0.0433(9) Uani 1 1 d . . . . .
C19 C 0.7106(4) 0.3069(3) 0.35974(19) 0.0411(9) Uani 1 1 d . . . . .
C20 C 0.6646(4) 0.2875(3) 0.4173(2) 0.0478(10) Uani 1 1 d . . . . .
C21 C 0.6938(5) 0.2227(3) 0.4492(2) 0.0574(12) Uani 1 1 d . . . . .
H21 H 0.658975 0.210934 0.486280 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2303(11) 0.0477(6) 0.2244(5) 0.157(3) Uani 1 1 d . U . . .
H22A H 0.168297 0.055431 0.188875 0.235 Uiso 1 1 calc R U . . .
H22B H 0.229280 -0.012866 0.218589 0.235 Uiso 1 1 calc R U . . .
H22C H 0.310760 0.081092 0.221958 0.235 Uiso 1 1 calc R U . . .
C23 C 0.2663(11) 0.0269(5) 0.3330(6) 0.154(3) Uani 1 1 d . U . . .
H23A H 0.226174 -0.033639 0.314372 0.232 Uiso 1 1 calc R U . . .
H23B H 0.264921 0.039988 0.380797 0.232 Uiso 1 1 calc R U . . .
H23C H 0.350930 0.039086 0.327605 0.232 Uiso 1 1 calc R U . . .
C24 C 0.0650(9) 0.0609(6) 0.2770(8) 0.185(4) Uani 1 1 d . U . . .
H24A H 0.042671 0.103016 0.252154 0.278 Uiso 1 1 calc R U . . .
H24B H 0.030409 0.063423 0.317277 0.278 Uiso 1 1 calc R U . . .
H24C H 0.032875 0.003560 0.248532 0.278 Uiso 1 1 calc R U . . .
C25 C 0.2013(7) 0.0801(4) 0.2972(4) 0.0949(15) Uani 1 1 d . U . . .
C26 C 0.2617(5) 0.1778(3) 0.3158(3) 0.0609(12) Uani 1 1 d . U . . .
C27 C 0.3674(5) 0.2137(3) 0.3680(2) 0.0561(12) Uani 1 1 d . . . . .
H27 H 0.397311 0.177502 0.394370 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4298(4) 0.3020(3) 0.3822(2) 0.0443(9) Uani 1 1 d . . . . .
C29 C 0.3858(4) 0.3559(3) 0.3424(2) 0.0401(9) Uani 1 1 d . . . . .
C30 C 0.2756(4) 0.3227(3) 0.2931(2) 0.0426(9) Uani 1 1 d . . . . .
C31 C 0.2163(4) 0.2351(3) 0.2815(2) 0.0536(11) Uani 1 1 d . . . . .
H31 H 0.142245 0.213860 0.248894 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4232(5) 0.5031(3) 0.3955(3) 0.0645(14) Uani 1 1 d . . . . .
H32A H 0.337485 0.502259 0.380851 0.097 Uiso 1 1 calc R U . . .
H32B H 0.474753 0.560011 0.397194 0.097 Uiso 1 1 calc R U . . .
H32C H 0.436177 0.489499 0.440135 0.097 Uiso 1 1 calc R U . . .
C33 C -0.0782(7) 0.2449(6) -0.0196(5) 0.128(3) Uani 1 1 d . U . . .
H33A H -0.160521 0.213385 -0.044259 0.192 Uiso 1 1 calc R U . . .
H33B H -0.034525 0.274499 -0.049401 0.192 Uiso 1 1 calc R U . . .
H33C H -0.083284 0.286892 0.018645 0.192 Uiso 1 1 calc R U . . .
C34 C -0.0899(7) 0.1260(6) 0.0434(4) 0.119(3) Uani 1 1 d . U . . .
H34A H -0.096671 0.161160 0.084957 0.179 Uiso 1 1 calc R U . . .
H34B H -0.052393 0.080503 0.054139 0.179 Uiso 1 1 calc R U . . .
H34C H -0.171232 0.100576 0.014817 0.179 Uiso 1 1 calc R U . . .
C35 C 0.0090(7) 0.1222(6) -0.0552(4) 0.122(3) Uani 1 1 d . U . . .
H35A H 0.073472 0.095097 -0.040378 0.182 Uiso 1 1 calc R U . . .
H35B H 0.032559 0.155314 -0.088531 0.182 Uiso 1 1 calc R U . . .
H35C H -0.066979 0.078149 -0.075368 0.182 Uiso 1 1 calc R U . . .
C36 C -0.0098(5) 0.1825(4) 0.0058(3) 0.0689(12) Uani 1 1 d . U . . .
C37 C 0.1135(4) 0.2337(3) 0.0536(2) 0.0529(10) Uani 1 1 d . U . . .
C38 C 0.1165(4) 0.2858(3) 0.1161(2) 0.0488(10) Uani 1 1 d . . . . .
H38 H 0.041621 0.290771 0.127507 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2253(4) 0.3302(3) 0.1615(2) 0.0414(9) Uani 1 1 d . . . . .
C40 C 0.3440(4) 0.3265(2) 0.1486(2) 0.0386(8) Uani 1 1 d . . . . .
C41 C 0.3408(4) 0.2762(3) 0.0840(2) 0.0393(8) Uani 1 1 d . . . . .
C42 C 0.2295(4) 0.2307(3) 0.0394(2) 0.0466(10) Uani 1 1 d . . . . .
H42 H 0.232157 0.196730 -0.001857 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8275(5) 0.8093(3) 0.2099(3) 0.0658(14) Uani 1 1 d . . . . .
H43 H 0.779183 0.805003 0.163957 0.079 Uiso 1 1 calc R U . . .
C44 C 0.9410(5) 0.7878(3) 0.2251(3) 0.0670(14) Uani 1 1 d . . . . .
H44 H 0.986807 0.766664 0.191789 0.080 Uiso 1 1 calc R U . . .
C45 C 0.9799(5) 0.8054(3) 0.2959(3) 0.0661(14) Uani 1 1 d . . . . .
H45 H 1.057632 0.798116 0.321070 0.079 Uiso 1 1 calc R U . . .
C46 C 0.8896(6) 0.8356(3) 0.3253(3) 0.0695(15) Uani 1 1 d . . . . .
H46 H 0.893470 0.853685 0.374405 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7951(5) 0.8383(3) 0.2716(3) 0.0674(14) Uani 1 1 d . . . . .
H47 H 0.720462 0.858215 0.276449 0.081 Uiso 1 1 calc R U . . .
C48 C 1.0089(7) 0.5899(6) 0.4043(4) 0.110(3) Uani 1 1 d D . . . .
H48A H 1.015371 0.631809 0.445765 0.132 Uiso 1 1 calc R U . . .
H48B H 0.929718 0.546916 0.396149 0.132 Uiso 1 1 calc R U . . .
C49 C 1.1009(11) 0.5491(9) 0.4150(7) 0.194(6) Uani 1 1 d D . . . .
H49A H 1.123035 0.530624 0.372322 0.291 Uiso 1 1 calc R U . . .
H49B H 1.072748 0.499237 0.434103 0.291 Uiso 1 1 calc R U . . .
H49C H 1.172230 0.588613 0.446287 0.291 Uiso 1 1 calc R U . . .
C50 C 1.0709(5) 0.5530(4) 0.2219(3) 0.0725(15) Uani 1 1 d . . . . .
H50A H 1.034893 0.496214 0.230641 0.087 Uiso 1 1 calc R U . . .
H50B H 1.145180 0.580966 0.257152 0.087 Uiso 1 1 calc R U . . .
C51 C 1.1033(8) 0.5429(6) 0.1530(4) 0.114(3) Uani 1 1 d . U . . .
H51A H 1.028490 0.521652 0.118088 0.170 Uiso 1 1 calc R U . . .
H51B H 1.153576 0.502152 0.149382 0.170 Uiso 1 1 calc R U . . .
H51C H 1.148787 0.598318 0.147173 0.170 Uiso 1 1 calc R U . . .
C52 C 0.6850(6) 0.5680(4) 0.0491(3) 0.0795(17) Uani 1 1 d . . . . .
H52A H 0.627087 0.593606 0.023620 0.095 Uiso 1 1 calc R U . . .
H52B H 0.639314 0.511715 0.054622 0.095 Uiso 1 1 calc R U . . .
C53 C 0.7814(7) 0.5565(4) 0.0114(3) 0.095(2) Uani 1 1 d . . . . .
H53A H 0.834012 0.612538 0.011728 0.142 Uiso 1 1 calc R U . . .
H53B H 0.743395 0.527000 -0.035021 0.142 Uiso 1 1 calc R U . . .
H53C H 0.830262 0.522482 0.032658 0.142 Uiso 1 1 calc R U . . .
C54 C 0.4476(5) 0.6285(4) 0.1235(4) 0.090(2) Uani 1 1 d . . . . .
H54A H 0.405306 0.594182 0.151876 0.108 Uiso 1 1 calc R U . . .
H54B H 0.452662 0.588934 0.083096 0.108 Uiso 1 1 calc R U . . .
C55 C 0.3767(6) 0.6891(4) 0.1030(4) 0.0861(19) Uani 1 1 d . . . . .
H55A H 0.381245 0.733047 0.142162 0.129 Uiso 1 1 calc R U . . .
H55B H 0.291492 0.657899 0.084187 0.129 Uiso 1 1 calc R U . . .
H55C H 0.410910 0.716179 0.069019 0.129 Uiso 1 1 calc R U . . .
C56 C 0.7434(7) 0.6825(6) 0.4717(4) 0.109(2) Uani 1 1 d . U . . .
H56A H 0.698849 0.725278 0.485014 0.131 Uiso 1 1 calc R U . . .
H56B H 0.684539 0.625594 0.459777 0.131 Uiso 1 1 calc R U . . .
C57 C 0.8362(9) 0.6842(8) 0.5283(4) 0.149(4) Uani 1 1 d . . . . .
H57A H 0.866767 0.633276 0.519950 0.223 Uiso 1 1 calc R U . . .
H57B H 0.801573 0.685010 0.568553 0.223 Uiso 1 1 calc R U . . .
H57C H 0.903289 0.735480 0.535141 0.223 Uiso 1 1 calc R U . . .
C58 C 0.4869(7) 0.7203(6) 0.3184(6) 0.137(4) Uani 1 1 d . . . . .
H58A H 0.445957 0.659863 0.316590 0.164 Uiso 1 1 calc R U . . .
H58B H 0.484019 0.727435 0.271548 0.164 Uiso 1 1 calc R U . . .
C59 C 0.4182(11) 0.7724(8) 0.3478(7) 0.201(6) Uani 1 1 d . . . . .
H59A H 0.331799 0.749852 0.326122 0.302 Uiso 1 1 calc R U . . .
H59B H 0.446800 0.830967 0.341714 0.302 Uiso 1 1 calc R U . . .
H59C H 0.428664 0.772281 0.395828 0.302 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
Co1 C44 2.068(5) . ?
Co1 C46 2.073(5) . ?
Co1 C45 2.074(5) . ?
Co1 C47 2.082(5) . ?
Co1 C43 2.083(5) . ?
Co1 P3 2.1609(13) . ?
Co1 P2 2.1691(12) . ?
Co1 P1 2.1710(11) . ?
Dy1 O2 2.163(3) . ?
Dy1 O4 2.171(3) . ?
Dy1 O7 2.294(3) . ?
Dy1 O6 2.301(3) . ?
Dy1 O5 2.318(3) . ?
Dy1 O1 2.536(2) . ?
Dy1 O3 2.716(3) . ?
O1 C8 1.390(4) . ?
O1 C11 1.441(5) . ?
O2 C19 1.309(5) . ?
O3 C29 1.376(5) . ?
O3 C32 1.431(5) . ?
O4 C40 1.300(5) . ?
O5 P1 1.486(3) . ?
O6 P2 1.494(3) . ?
O7 P3 1.500(3) . ?
O8 C48 1.447(8) . ?
O8 P1 1.589(3) . ?
O9 C50 1.439(6) . ?
O9 P1 1.594(3) . ?
O10 C52 1.436(6) . ?
O10 P2 1.596(4) . ?
O11 C54 1.420(6) . ?
O11 P2 1.601(3) . ?
O12 C56 1.419(7) . ?
O12 P3 1.604(4) . ?
O13 C58 1.374(8) . ?
O13 P3 1.589(4) . ?
S1 C41 1.774(4) . ?
S1 C7 1.779(4) . ?
S2 C18 1.776(4) . ?
S2 C9 1.786(4) . ?
S3 C20 1.767(4) . ?
S3 C28 1.770(5) . ?
S4 C30 1.772(4) . ?
S4 C39 1.778(4) . ?
C1 C4 1.521(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.539(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.534(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.540(6) . ?
C5 C6 1.381(6) . ?
C5 C10 1.398(6) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C8 C9 1.390(5) . ?
C9 C10 1.383(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.425(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.608(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.532(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.530(7) . ?
C16 C17 1.372(7) . ?
C16 C21 1.399(7) . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(6) . ?
C19 C20 1.405(6) . ?
C20 C21 1.384(6) . ?
C21 H21 0.9300 . ?
C22 C25 1.594(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.451(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.472(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.522(8) . ?
C26 C31 1.378(7) . ?
C26 C27 1.394(7) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.379(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.501(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.520(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.519(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.525(7) . ?
C37 C38 1.392(6) . ?
C37 C42 1.396(6) . ?
C38 C39 1.371(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.420(6) . ?
C40 C41 1.413(5) . ?
C41 C42 1.387(6) . ?
C42 H42 0.9300 . ?
C43 C47 1.397(8) . ?
C43 C44 1.400(8) . ?
C43 H43 0.9800 . ?
C44 C45 1.388(8) . ?
C44 H44 0.9800 . ?
C45 C46 1.401(8) . ?
C45 H45 0.9800 . ?
C46 C47 1.405(8) . ?
C46 H46 0.9800 . ?
C47 H47 0.9800 . ?
C48 C49 1.353(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.495(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.458(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.460(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.410(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.395(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Co1 C46 66.4(2) . . ?
C44 Co1 C45 39.2(2) . . ?
C46 Co1 C45 39.5(2) . . ?
C44 Co1 C47 66.2(2) . . ?
C46 Co1 C47 39.5(2) . . ?
C45 Co1 C47 65.9(2) . . ?
C44 Co1 C43 39.4(2) . . ?
C46 Co1 C43 66.0(2) . . ?
C45 Co1 C43 65.6(2) . . ?
C47 Co1 C43 39.2(2) . . ?
C44 Co1 P3 158.90(16) . . ?
C46 Co1 P3 92.55(17) . . ?
C45 Co1 P3 122.34(18) . . ?
C47 Co1 P3 98.57(18) . . ?
C43 Co1 P3 134.02(18) . . ?
C44 Co1 P2 105.87(17) . . ?
C46 Co1 P2 148.86(17) . . ?
C45 Co1 P2 144.79(18) . . ?
C47 Co1 P2 109.33(16) . . ?
C43 Co1 P2 88.68(15) . . ?
P3 Co1 P2 92.74(5) . . ?
C44 Co1 P1 99.42(16) . . ?
C46 Co1 P1 119.69(17) . . ?
C45 Co1 P1 91.85(16) . . ?
C47 Co1 P1 157.42(16) . . ?
C43 Co1 P1 136.02(18) . . ?
P3 Co1 P1 89.93(5) . . ?
P2 Co1 P1 90.98(4) . . ?
O2 Dy1 O4 103.69(11) . . ?
O2 Dy1 O7 111.38(11) . . ?
O4 Dy1 O7 122.39(11) . . ?
O2 Dy1 O6 160.11(12) . . ?
O4 Dy1 O6 84.43(10) . . ?
O7 Dy1 O6 77.73(11) . . ?
O2 Dy1 O5 87.35(11) . . ?
O4 Dy1 O5 148.38(11) . . ?
O7 Dy1 O5 78.51(11) . . ?
O6 Dy1 O5 76.98(11) . . ?
O2 Dy1 O1 82.56(10) . . ?
O4 Dy1 O1 77.87(9) . . ?
O7 Dy1 O1 148.78(10) . . ?
O6 Dy1 O1 81.46(10) . . ?
O5 Dy1 O1 74.28(10) . . ?
O2 Dy1 O3 77.37(9) . . ?
O4 Dy1 O3 79.05(9) . . ?
O7 Dy1 O3 66.47(9) . . ?
O6 Dy1 O3 122.33(11) . . ?
O5 Dy1 O3 132.55(10) . . ?
O1 Dy1 O3 144.68(8) . . ?
C8 O1 C11 113.1(3) . . ?
C8 O1 Dy1 119.7(2) . . ?
C11 O1 Dy1 127.1(2) . . ?
C19 O2 Dy1 175.4(3) . . ?
C29 O3 C32 113.6(3) . . ?
C29 O3 Dy1 111.9(2) . . ?
C32 O3 Dy1 134.5(3) . . ?
C40 O4 Dy1 171.7(3) . . ?
P1 O5 Dy1 138.98(17) . . ?
P2 O6 Dy1 136.38(17) . . ?
P3 O7 Dy1 138.21(18) . . ?
C48 O8 P1 124.4(4) . . ?
C50 O9 P1 121.2(3) . . ?
C52 O10 P2 124.1(4) . . ?
C54 O11 P2 122.0(3) . . ?
C56 O12 P3 121.7(4) . . ?
C58 O13 P3 126.7(5) . . ?
O5 P1 O8 108.69(19) . . ?
O5 P1 O9 110.40(19) . . ?
O8 P1 O9 100.6(2) . . ?
O5 P1 Co1 118.77(12) . . ?
O8 P1 Co1 112.27(14) . . ?
O9 P1 Co1 104.47(13) . . ?
O6 P2 O10 108.29(19) . . ?
O6 P2 O11 108.54(19) . . ?
O10 P2 O11 103.5(2) . . ?
O6 P2 Co1 121.30(12) . . ?
O10 P2 Co1 106.71(14) . . ?
O11 P2 Co1 107.07(14) . . ?
O7 P3 O13 108.3(2) . . ?
O7 P3 O12 108.9(2) . . ?
O13 P3 O12 99.3(2) . . ?
O7 P3 Co1 118.96(12) . . ?
O13 P3 Co1 112.13(17) . . ?
O12 P3 Co1 107.44(14) . . ?
C41 S1 C7 103.97(18) . . ?
C18 S2 C9 97.52(18) . . ?
C20 S3 C28 99.5(2) . . ?
C30 S4 C39 97.02(19) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 108.1(5) . . ?
C1 C4 C2 109.5(5) . . ?
C3 C4 C2 109.1(5) . . ?
C1 C4 C5 109.5(4) . . ?
C3 C4 C5 111.6(4) . . ?
C2 C4 C5 109.0(4) . . ?
C6 C5 C10 117.0(4) . . ?
C6 C5 C4 124.0(4) . . ?
C10 C5 C4 118.9(4) . . ?
C5 C6 C7 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 S1 120.6(3) . . ?
C6 C7 S1 120.5(3) . . ?
C7 C8 O1 119.9(3) . . ?
C7 C8 C9 120.3(4) . . ?
O1 C8 C9 119.8(3) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 S2 119.0(3) . . ?
C8 C9 S2 121.7(3) . . ?
C9 C10 C5 122.1(4) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 C14 113.9(7) . . ?
C12 C15 C16 111.2(7) . . ?
C14 C15 C16 111.5(7) . . ?
C12 C15 C13 107.4(8) . . ?
C14 C15 C13 103.2(7) . . ?
C16 C15 C13 109.2(7) . . ?
C17 C16 C21 116.3(4) . . ?
C17 C16 C15 123.2(5) . . ?
C21 C16 C15 120.3(6) . . ?
C16 C17 C18 122.9(4) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 S2 120.0(3) . . ?
C19 C18 S2 119.1(3) . . ?
O2 C19 C20 122.2(4) . . ?
O2 C19 C18 122.2(4) . . ?
C20 C19 C18 115.5(4) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 S3 118.5(4) . . ?
C19 C20 S3 119.4(3) . . ?
C20 C21 C16 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C24 123.8(8) . . ?
C23 C25 C26 115.8(7) . . ?
C24 C25 C26 111.9(7) . . ?
C23 C25 C22 95.8(8) . . ?
C24 C25 C22 99.0(8) . . ?
C26 C25 C22 105.1(6) . . ?
C31 C26 C27 116.5(4) . . ?
C31 C26 C25 121.9(5) . . ?
C27 C26 C25 121.5(5) . . ?
C26 C27 C28 122.3(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 S3 120.1(3) . . ?
C27 C28 S3 121.1(3) . . ?
O3 C29 C28 120.3(4) . . ?
O3 C29 C30 119.8(4) . . ?
C28 C29 C30 119.7(4) . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 S4 120.7(4) . . ?
C29 C30 S4 119.9(3) . . ?
C26 C31 C30 123.1(5) . . ?
C26 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C34 108.9(6) . . ?
C33 C36 C35 109.0(6) . . ?
C34 C36 C35 107.2(6) . . ?
C33 C36 C37 109.4(5) . . ?
C34 C36 C37 110.5(5) . . ?
C35 C36 C37 111.8(5) . . ?
C38 C37 C42 115.4(4) . . ?
C38 C37 C36 120.9(4) . . ?
C42 C37 C36 123.6(4) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 122.7(4) . . ?
C38 C39 S4 119.3(3) . . ?
C40 C39 S4 117.9(3) . . ?
O4 C40 C41 123.7(4) . . ?
O4 C40 C39 121.8(3) . . ?
C41 C40 C39 114.4(4) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 S1 118.4(3) . . ?
C40 C41 S1 119.8(3) . . ?
C41 C42 C37 122.9(4) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C47 C43 C44 108.3(5) . . ?
C47 C43 Co1 70.4(3) . . ?
C44 C43 Co1 69.7(3) . . ?
C47 C43 H43 125.9 . . ?
C44 C43 H43 125.9 . . ?
Co1 C43 H43 125.9 . . ?
C45 C44 C43 107.7(5) . . ?
C45 C44 Co1 70.7(3) . . ?
C43 C44 Co1 70.9(3) . . ?
C45 C44 H44 126.1 . . ?
C43 C44 H44 126.1 . . ?
Co1 C44 H44 126.1 . . ?
C44 C45 C46 108.7(5) . . ?
C44 C45 Co1 70.2(3) . . ?
C46 C45 Co1 70.2(3) . . ?
C44 C45 H45 125.6 . . ?
C46 C45 H45 125.6 . . ?
Co1 C45 H45 125.6 . . ?
C45 C46 C47 107.4(5) . . ?
C45 C46 Co1 70.3(3) . . ?
C47 C46 Co1 70.6(3) . . ?
C45 C46 H46 126.3 . . ?
C47 C46 H46 126.3 . . ?
Co1 C46 H46 126.3 . . ?
C43 C47 C46 107.8(5) . . ?
C43 C47 Co1 70.4(3) . . ?
C46 C47 Co1 69.9(3) . . ?
C43 C47 H47 126.1 . . ?
C46 C47 H47 126.1 . . ?
Co1 C47 H47 126.1 . . ?
C49 C48 O8 115.5(8) . . ?
C49 C48 H48A 108.4 . . ?
O8 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
O8 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 108.5(5) . . ?
O9 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
O9 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 C53 109.9(5) . . ?
O10 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
O10 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O11 C54 C55 110.6(5) . . ?
O11 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
O11 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 O12 114.6(6) . . ?
C57 C56 H56A 108.6 . . ?
O12 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
O12 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 C59 116.7(9) . . ?
O13 C58 H58A 108.1 . . ?
C59 C58 H58A 108.1 . . ?
O13 C58 H58B 108.1 . . ?
C59 C58 H58B 108.1 . . ?
H58A C58 H58B 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         1.502
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_Er
_database_code_depnum_ccdc_archive 'CCDC 1851881'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H85 Co Er O13 P3 S4'
_chemical_formula_weight         1449.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2008(10)
_cell_length_b                   15.9160(14)
_cell_length_c                   19.9960(18)
_cell_angle_alpha                99.6731(12)
_cell_angle_beta                 100.0263(13)
_cell_angle_gamma                102.8900(13)
_cell_volume                     3341.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10539
_cell_measurement_theta_min      2.382
_cell_measurement_theta_max      27.451

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.749
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25728
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12232
_reflns_number_gt                10928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.6850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12232
_refine_ls_number_parameters     750
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68425(4) 0.28054(3) 0.73635(2) 0.01355(12) Uani 1 1 d . . . . .
Er1 Er 0.87770(2) 0.54491(2) 0.73874(2) 0.01263(7) Uani 1 1 d . . . . .
O1 O 0.7945(2) 0.63338(15) 0.82695(13) 0.0158(5) Uani 1 1 d . . . . .
O2 O 0.8145(2) 0.62976(16) 0.67526(13) 0.0179(5) Uani 1 1 d . . . . .
O3 O 1.0332(2) 0.55282(15) 0.65258(13) 0.0175(6) Uani 1 1 d . . . . .
O4 O 1.0490(2) 0.62783(15) 0.80670(13) 0.0161(5) Uani 1 1 d . . . . .
O5 O 0.6700(2) 0.47311(16) 0.72040(13) 0.0175(5) Uani 1 1 d . . . . .
O6 O 0.8797(2) 0.46312(16) 0.82227(13) 0.0187(6) Uani 1 1 d . . . . .
O7 O 0.8753(2) 0.41173(16) 0.67753(14) 0.0206(6) Uani 1 1 d . . . . .
O8 O 0.9274(3) 0.32232(16) 0.84496(15) 0.0251(6) Uani 1 1 d . . . . .
O9 O 0.7503(3) 0.37238(17) 0.88883(14) 0.0249(6) Uani 1 1 d . . . . .
O10 O 0.5055(3) 0.38592(18) 0.77387(14) 0.0229(6) Uani 1 1 d . . . . .
O11 O 0.4864(2) 0.35252(17) 0.64674(14) 0.0218(6) Uani 1 1 d . . . . .
O12 O 0.7129(3) 0.28747(18) 0.58837(13) 0.0243(6) Uani 1 1 d . . . . .
O13 O 0.8953(3) 0.25603(17) 0.65380(15) 0.0244(6) Uani 1 1 d . . . . .
P1 P 0.81834(9) 0.36979(6) 0.82462(5) 0.0146(2) Uani 1 1 d . . . . .
P2 P 0.59085(9) 0.38240(6) 0.71758(5) 0.0146(2) Uani 1 1 d . . . . .
P3 P 0.80048(9) 0.31653(6) 0.66450(5) 0.0154(2) Uani 1 1 d . . . . .
S1 S 0.62349(9) 0.70960(6) 0.73381(5) 0.0184(2) Uani 1 1 d . . . . .
S2 S 1.01629(9) 0.71795(6) 0.94669(5) 0.01636(19) Uani 1 1 d . . . . .
S3 S 1.27724(9) 0.60522(6) 0.75588(5) 0.0214(2) Uani 1 1 d . . . . .
S4 S 0.91815(10) 0.64358(6) 0.54805(5) 0.0229(2) Uani 1 1 d . . . . .
C1 C 1.0740(4) 1.0517(2) 0.9177(2) 0.0274(9) Uani 1 1 d . . . . .
H1A H 1.136796 1.026879 0.901052 0.041 Uiso 1 1 calc R U . . .
H1B H 1.068671 1.039826 0.962718 0.041 Uiso 1 1 calc R U . . .
H1C H 1.096453 1.114336 0.920993 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9565(4) 1.0344(3) 0.7967(2) 0.0319(10) Uani 1 1 d . . . . .
H2A H 0.879122 1.005996 0.763473 0.048 Uiso 1 1 calc R U . . .
H2B H 1.024004 1.015038 0.780875 0.048 Uiso 1 1 calc R U . . .
H2C H 0.972403 1.097214 0.801823 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8464(4) 1.0479(3) 0.8952(2) 0.0299(10) Uani 1 1 d . . . . .
H3A H 0.868855 1.110934 0.900872 0.045 Uiso 1 1 calc R U . . .
H3B H 0.840647 1.033074 0.939344 0.045 Uiso 1 1 calc R U . . .
H3C H 0.766876 1.023249 0.863054 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9470(4) 1.0104(2) 0.8671(2) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.9088(3) 0.9089(2) 0.85787(19) 0.0168(8) Uani 1 1 d . . . . .
C6 C 0.7999(3) 0.8599(2) 0.80917(19) 0.0160(7) Uani 1 1 d . . . . .
H6 H 0.752546 0.889139 0.783082 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7606(3) 0.7684(2) 0.79876(19) 0.0146(7) Uani 1 1 d . . . . .
C8 C 0.8291(3) 0.7247(2) 0.83922(19) 0.0148(7) Uani 1 1 d . . . . .
C9 C 0.9359(3) 0.7719(2) 0.88956(18) 0.0148(7) Uani 1 1 d . . . . .
C10 C 0.9749(3) 0.8635(2) 0.89775(18) 0.0146(7) Uani 1 1 d . . . . .
H10 H 1.047210 0.894989 0.930825 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7068(4) 0.5995(3) 0.8670(2) 0.0210(8) Uani 1 1 d . . . . .
H11A H 0.744533 0.620235 0.915651 0.032 Uiso 1 1 calc R U . . .
H11B H 0.685111 0.536180 0.855647 0.032 Uiso 1 1 calc R U . . .
H11C H 0.632451 0.619607 0.856264 0.032 Uiso 1 1 calc R U . . .
C12 C 1.5802(5) 0.7609(3) 1.0271(3) 0.0467(12) Uani 1 1 d . U . . .
H12A H 1.660489 0.794785 1.055201 0.070 Uiso 1 1 calc R U . . .
H12B H 1.591837 0.717171 0.991193 0.070 Uiso 1 1 calc R U . . .
H12C H 1.530974 0.732276 1.055630 0.070 Uiso 1 1 calc R U . . .
C13 C 1.4951(5) 0.8902(3) 1.0517(3) 0.0415(12) Uani 1 1 d . U . . .
H13A H 1.448295 0.926845 1.031384 0.062 Uiso 1 1 calc R U . . .
H13B H 1.575626 0.925993 1.078164 0.062 Uiso 1 1 calc R U . . .
H13C H 1.450037 0.861296 1.081733 0.062 Uiso 1 1 calc R U . . .
C14 C 1.5944(4) 0.8710(3) 0.9524(3) 0.0421(12) Uani 1 1 d . U . . .
H14A H 1.549374 0.906673 0.929480 0.063 Uiso 1 1 calc R U . . .
H14B H 1.614471 0.829421 0.918329 0.063 Uiso 1 1 calc R U . . .
H14C H 1.670406 0.908096 0.983029 0.063 Uiso 1 1 calc R U . . .
C15 C 1.5129(4) 0.8213(3) 0.9944(2) 0.0266(9) Uani 1 1 d . U . . .
C16 C 1.3873(3) 0.7671(2) 0.9469(2) 0.0189(8) Uani 1 1 d . . . . .
C17 C 1.2704(4) 0.7680(2) 0.96253(19) 0.0184(8) Uani 1 1 d . . . . .
H17 H 1.268155 0.802408 1.004539 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1572(3) 0.7195(2) 0.91760(19) 0.0162(8) Uani 1 1 d . . . . .
C19 C 1.1532(3) 0.6688(2) 0.85195(19) 0.0137(7) Uani 1 1 d . . . . .
C20 C 1.2734(4) 0.6661(2) 0.8375(2) 0.0180(8) Uani 1 1 d . . . . .
C21 C 1.3836(4) 0.7139(2) 0.8835(2) 0.0199(8) Uani 1 1 d . . . . .
H21 H 1.459236 0.710338 0.871513 0.024 Uiso 1 1 calc R U . . .
C22 C 1.4174(6) 0.9384(4) 0.7007(4) 0.0802(18) Uani 1 1 d . U . . .
H22A H 1.455819 0.999802 0.720723 0.120 Uiso 1 1 calc R U . . .
H22B H 1.425446 0.925440 0.653322 0.120 Uiso 1 1 calc R U . . .
H22C H 1.458189 0.903204 0.726699 0.120 Uiso 1 1 calc R U . . .
C23 C 1.2111(7) 0.9689(3) 0.6606(3) 0.0653(16) Uani 1 1 d . U . . .
H23A H 1.124309 0.953858 0.663023 0.098 Uiso 1 1 calc R U . . .
H23B H 1.217848 0.954418 0.613094 0.098 Uiso 1 1 calc R U . . .
H23C H 1.246857 1.030993 0.678892 0.098 Uiso 1 1 calc R U . . .
C24 C 1.2681(6) 0.9475(3) 0.7777(3) 0.0643(16) Uani 1 1 d . U . . .
H24A H 1.182766 0.925125 0.780974 0.097 Uiso 1 1 calc R U . . .
H24B H 1.290792 1.010793 0.790320 0.097 Uiso 1 1 calc R U . . .
H24C H 1.322606 0.925206 0.808735 0.097 Uiso 1 1 calc R U . . .
C25 C 1.2810(5) 0.9177(3) 0.7030(3) 0.0418(11) Uani 1 1 d . U . . .
C26 C 1.2230(4) 0.8178(3) 0.6815(2) 0.0309(9) Uani 1 1 d . U . . .
C27 C 1.2743(4) 0.7620(2) 0.7159(2) 0.0236(9) Uani 1 1 d . . . . .
H27 H 1.351023 0.784581 0.747584 0.028 Uiso 1 1 calc R U . . .
C28 C 1.2145(3) 0.6726(2) 0.70456(19) 0.0176(8) Uani 1 1 d . . . . .
C29 C 1.1018(4) 0.6383(2) 0.65648(19) 0.0174(8) Uani 1 1 d . . . . .
C30 C 1.0542(4) 0.6904(2) 0.61586(19) 0.0188(8) Uani 1 1 d . . . . .
C31 C 1.1143(4) 0.7806(3) 0.6288(2) 0.0250(9) Uani 1 1 d . . . . .
H31 H 1.081766 0.816245 0.602067 0.030 Uiso 1 1 calc R U . . .
C32 C 1.0664(4) 0.4890(3) 0.6046(2) 0.0257(9) Uani 1 1 d . . . . .
H32A H 1.039045 0.495757 0.558046 0.039 Uiso 1 1 calc R U . . .
H32B H 1.026558 0.430653 0.608722 0.039 Uiso 1 1 calc R U . . .
H32C H 1.155862 0.497818 0.614947 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7124(7) 0.8910(4) 0.4699(3) 0.0677(15) Uani 1 1 d . U . . .
H33A H 0.684851 0.935942 0.449781 0.102 Uiso 1 1 calc R U . . .
H33B H 0.675356 0.834594 0.438743 0.102 Uiso 1 1 calc R U . . .
H33C H 0.802216 0.903296 0.477769 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7261(7) 0.9747(3) 0.5903(3) 0.0623(15) Uani 1 1 d . U . . .
H34A H 0.816102 0.988598 0.599980 0.093 Uiso 1 1 calc R U . . .
H34B H 0.697676 0.969044 0.632345 0.093 Uiso 1 1 calc R U . . .
H34C H 0.698348 1.021056 0.572369 0.093 Uiso 1 1 calc R U . . .
C35 C 0.5281(6) 0.8748(4) 0.5161(4) 0.0707(16) Uani 1 1 d . U . . .
H35A H 0.509868 0.926694 0.503089 0.106 Uiso 1 1 calc R U . . .
H35B H 0.491223 0.863151 0.554590 0.106 Uiso 1 1 calc R U . . .
H35C H 0.493984 0.825378 0.477404 0.106 Uiso 1 1 calc R U . . .
C36 C 0.6731(5) 0.8895(3) 0.5376(2) 0.0391(10) Uani 1 1 d . U . . .
C37 C 0.7014(5) 0.8135(3) 0.5692(2) 0.0310(9) Uani 1 1 d . U . . .
C38 C 0.7817(4) 0.7652(3) 0.5471(2) 0.0250(9) Uani 1 1 d . . . . .
H38 H 0.814181 0.776146 0.508763 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8151(4) 0.7018(2) 0.5799(2) 0.0200(8) Uani 1 1 d . . . . .
C40 C 0.7730(4) 0.6827(2) 0.64031(19) 0.0161(8) Uani 1 1 d . . . . .
C41 C 0.6863(4) 0.7298(2) 0.66060(19) 0.0179(8) Uani 1 1 d . . . . .
C42 C 0.6540(4) 0.7927(3) 0.6262(2) 0.0230(9) Uani 1 1 d . . . . .
H42 H 0.598043 0.822576 0.641709 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5130(4) 0.1863(2) 0.7078(2) 0.0262(9) Uani 1 1 d . . . . .
H43 H 0.433957 0.193641 0.682751 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5558(4) 0.2051(2) 0.7807(2) 0.0250(9) Uani 1 1 d . . . . .
H44 H 0.511877 0.227899 0.815047 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6711(4) 0.1834(2) 0.7953(2) 0.0266(10) Uani 1 1 d . . . . .
H45 H 0.722017 0.189097 0.841719 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7013(4) 0.1522(2) 0.7315(2) 0.0257(9) Uani 1 1 d . . . . .
H46 H 0.775866 0.131642 0.725767 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6025(4) 0.1540(2) 0.6775(2) 0.0252(9) Uani 1 1 d . . . . .
H47 H 0.596557 0.134817 0.627510 0.030 Uiso 1 1 calc R U . . .
C48 C 1.0505(4) 0.3723(3) 0.8856(2) 0.0231(9) Uani 1 1 d . . . . .
H48A H 1.042956 0.407058 0.928629 0.028 Uiso 1 1 calc R U . . .
H48B H 1.091489 0.412056 0.859762 0.028 Uiso 1 1 calc R U . . .
C49 C 1.1266(4) 0.3079(3) 0.9010(2) 0.0264(9) Uani 1 1 d . . . . .
H49A H 1.083182 0.266865 0.924408 0.040 Uiso 1 1 calc R U . . .
H49B H 1.207067 0.339447 0.930176 0.040 Uiso 1 1 calc R U . . .
H49C H 1.137945 0.276307 0.858242 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8069(4) 0.4333(3) 0.9551(2) 0.0231(9) Uani 1 1 d . . . . .
H50A H 0.851611 0.489540 0.947886 0.028 Uiso 1 1 calc R U . . .
H50B H 0.866209 0.409889 0.982939 0.028 Uiso 1 1 calc R U . . .
C51 C 0.7044(4) 0.4455(3) 0.9917(2) 0.0278(9) Uani 1 1 d . . . . .
H51A H 0.648111 0.470935 0.964719 0.042 Uiso 1 1 calc R U . . .
H51B H 0.740144 0.484063 1.036565 0.042 Uiso 1 1 calc R U . . .
H51C H 0.659078 0.389300 0.997362 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4205(4) 0.4422(3) 0.7728(2) 0.0248(9) Uani 1 1 d . . . . .
H52A H 0.347992 0.416733 0.734542 0.030 Uiso 1 1 calc R U . . .
H52B H 0.462211 0.500011 0.767123 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3803(5) 0.4495(3) 0.8414(3) 0.0404(12) Uani 1 1 d . . . . .
H53A H 0.346592 0.391459 0.848394 0.061 Uiso 1 1 calc R U . . .
H53B H 0.317348 0.481697 0.840901 0.061 Uiso 1 1 calc R U . . .
H53C H 0.451581 0.479934 0.878434 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4928(4) 0.3972(3) 0.5895(2) 0.0267(9) Uani 1 1 d . . . . .
H54A H 0.465133 0.353954 0.545778 0.032 Uiso 1 1 calc R U . . .
H54B H 0.578945 0.429100 0.592927 0.032 Uiso 1 1 calc R U . . .
C55 C 0.4111(6) 0.4605(4) 0.5907(3) 0.0517(14) Uani 1 1 d . . . . .
H55A H 0.328346 0.430442 0.593575 0.078 Uiso 1 1 calc R U . . .
H55B H 0.406290 0.482994 0.548881 0.078 Uiso 1 1 calc R U . . .
H55C H 0.446472 0.508609 0.630272 0.078 Uiso 1 1 calc R U . . .
C56 C 0.7653(4) 0.2907(4) 0.5271(2) 0.0379(11) Uani 1 1 d . U . . .
H56A H 0.750344 0.231400 0.499873 0.045 Uiso 1 1 calc R U . . .
H56B H 0.855290 0.316436 0.540994 0.045 Uiso 1 1 calc R U . . .
C57 C 0.7063(6) 0.3445(4) 0.4843(3) 0.0587(15) Uani 1 1 d . U . . .
H57A H 0.616720 0.321592 0.473654 0.088 Uiso 1 1 calc R U . . .
H57B H 0.735758 0.342211 0.441917 0.088 Uiso 1 1 calc R U . . .
H57C H 0.728284 0.404624 0.509754 0.088 Uiso 1 1 calc R U . . .
C58 C 1.0206(4) 0.2768(3) 0.6961(3) 0.0388(11) Uani 1 1 d . U . . .
H58A H 1.019076 0.253169 0.737683 0.047 Uiso 1 1 calc R U . . .
H58B H 1.054915 0.340273 0.709999 0.047 Uiso 1 1 calc R U . . .
C59 C 1.0994(6) 0.2368(5) 0.6541(4) 0.077(2) Uani 1 1 d . U . . .
H59A H 1.064863 0.174007 0.640722 0.116 Uiso 1 1 calc R U . . .
H59B H 1.183410 0.249746 0.681365 0.116 Uiso 1 1 calc R U . . .
H59C H 1.100773 0.260845 0.613256 0.116 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
Co1 C47 2.070(4) . ?
Co1 C43 2.074(4) . ?
Co1 C44 2.080(4) . ?
Co1 C46 2.081(4) . ?
Co1 C45 2.091(4) . ?
Co1 P1 2.1613(11) . ?
Co1 P3 2.1639(10) . ?
Co1 P2 2.1652(11) . ?
Er1 O2 2.151(3) . ?
Er1 O4 2.151(3) . ?
Er1 O7 2.255(2) . ?
Er1 O6 2.284(2) . ?
Er1 O5 2.287(2) . ?
Er1 O1 2.507(2) . ?
Er1 O3 2.653(2) . ?
O1 C8 1.385(4) . ?
O1 C11 1.441(4) . ?
O2 C40 1.294(5) . ?
O3 C29 1.387(4) . ?
O3 C32 1.434(4) . ?
O4 C19 1.304(4) . ?
O5 P2 1.503(2) . ?
O6 P1 1.503(2) . ?
O7 P3 1.514(3) . ?
O8 C48 1.448(5) . ?
O8 P1 1.604(3) . ?
O9 C50 1.450(5) . ?
O9 P1 1.602(3) . ?
O10 C52 1.445(5) . ?
O10 P2 1.601(3) . ?
O11 C54 1.449(5) . ?
O11 P2 1.597(3) . ?
O12 C56 1.452(5) . ?
O12 P3 1.592(3) . ?
O13 C58 1.442(5) . ?
O13 P3 1.602(3) . ?
S1 C41 1.777(4) . ?
S1 C7 1.783(4) . ?
S2 C18 1.772(4) . ?
S2 C9 1.780(4) . ?
S3 C20 1.765(4) . ?
S3 C28 1.776(4) . ?
S4 C39 1.770(4) . ?
S4 C30 1.775(4) . ?
C1 C4 1.529(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.534(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.532(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.545(5) . ?
C5 C10 1.391(5) . ?
C5 C6 1.397(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.399(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.511(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.519(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.527(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.531(5) . ?
C16 C21 1.391(5) . ?
C16 C17 1.401(5) . ?
C17 C18 1.394(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(5) . ?
C19 C20 1.434(5) . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C25 1.500(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.510(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.533(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.532(6) . ?
C26 C27 1.373(6) . ?
C26 C31 1.402(6) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(6) . ?
C29 C30 1.381(5) . ?
C30 C31 1.403(5) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.497(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.498(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.559(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.524(6) . ?
C37 C38 1.388(6) . ?
C37 C42 1.396(6) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(5) . ?
C40 C41 1.425(5) . ?
C41 C42 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C47 1.405(6) . ?
C43 C44 1.409(6) . ?
C43 H43 0.9800 . ?
C44 C45 1.405(6) . ?
C44 H44 0.9800 . ?
C45 C46 1.414(6) . ?
C45 H45 0.9800 . ?
C46 C47 1.415(6) . ?
C46 H46 0.9800 . ?
C47 H47 0.9800 . ?
C48 C49 1.509(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.495(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.510(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.506(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.484(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.489(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 Co1 C43 39.64(17) . . ?
C47 Co1 C44 66.62(16) . . ?
C43 Co1 C44 39.66(17) . . ?
C47 Co1 C46 39.84(17) . . ?
C43 Co1 C46 66.68(17) . . ?
C44 Co1 C46 66.62(16) . . ?
C47 Co1 C45 66.46(16) . . ?
C43 Co1 C45 66.25(17) . . ?
C44 Co1 C45 39.36(17) . . ?
C46 Co1 C45 39.63(16) . . ?
C47 Co1 P1 150.19(13) . . ?
C43 Co1 P1 143.17(13) . . ?
C44 Co1 P1 104.02(12) . . ?
C46 Co1 P1 110.39(13) . . ?
C45 Co1 P1 88.21(12) . . ?
C47 Co1 P3 93.66(12) . . ?
C43 Co1 P3 124.06(13) . . ?
C44 Co1 P3 160.26(12) . . ?
C46 Co1 P3 97.99(12) . . ?
C45 Co1 P3 133.13(13) . . ?
P1 Co1 P3 92.73(4) . . ?
C47 Co1 P2 117.70(13) . . ?
C43 Co1 P2 90.45(12) . . ?
C44 Co1 P2 100.02(12) . . ?
C46 Co1 P2 156.35(12) . . ?
C45 Co1 P2 137.09(13) . . ?
P1 Co1 P2 91.40(4) . . ?
P3 Co1 P2 89.76(4) . . ?
O2 Er1 O4 103.82(9) . . ?
O2 Er1 O7 113.68(10) . . ?
O4 Er1 O7 120.01(10) . . ?
O2 Er1 O6 157.94(10) . . ?
O4 Er1 O6 84.05(9) . . ?
O7 Er1 O6 78.16(9) . . ?
O2 Er1 O5 85.69(9) . . ?
O4 Er1 O5 150.47(9) . . ?
O7 Er1 O5 79.23(9) . . ?
O6 Er1 O5 78.17(9) . . ?
O2 Er1 O1 82.14(9) . . ?
O4 Er1 O1 78.70(9) . . ?
O7 Er1 O1 148.58(8) . . ?
O6 Er1 O1 79.24(9) . . ?
O5 Er1 O1 74.98(8) . . ?
O2 Er1 O3 77.76(9) . . ?
O4 Er1 O3 78.72(8) . . ?
O7 Er1 O3 66.39(8) . . ?
O6 Er1 O3 124.24(9) . . ?
O5 Er1 O3 130.81(8) . . ?
O1 Er1 O3 145.03(7) . . ?
C8 O1 C11 113.3(3) . . ?
C8 O1 Er1 119.87(19) . . ?
C11 O1 Er1 126.8(2) . . ?
C40 O2 Er1 176.2(2) . . ?
C29 O3 C32 112.3(3) . . ?
C29 O3 Er1 112.8(2) . . ?
C32 O3 Er1 134.9(2) . . ?
C19 O4 Er1 172.1(2) . . ?
P2 O5 Er1 138.64(16) . . ?
P1 O6 Er1 135.08(15) . . ?
P3 O7 Er1 138.68(15) . . ?
C48 O8 P1 121.4(2) . . ?
C50 O9 P1 122.1(2) . . ?
C52 O10 P2 119.9(2) . . ?
C54 O11 P2 122.9(2) . . ?
C56 O12 P3 121.3(3) . . ?
C58 O13 P3 123.0(3) . . ?
O6 P1 O9 108.31(15) . . ?
O6 P1 O8 107.79(15) . . ?
O9 P1 O8 104.38(16) . . ?
O6 P1 Co1 121.87(11) . . ?
O9 P1 Co1 106.58(11) . . ?
O8 P1 Co1 106.62(11) . . ?
O5 P2 O11 108.33(15) . . ?
O5 P2 O10 110.56(15) . . ?
O11 P2 O10 101.11(15) . . ?
O5 P2 Co1 118.49(11) . . ?
O11 P2 Co1 112.41(11) . . ?
O10 P2 Co1 104.49(11) . . ?
O7 P3 O12 110.07(16) . . ?
O7 P3 O13 107.36(15) . . ?
O12 P3 O13 98.80(16) . . ?
O7 P3 Co1 117.83(11) . . ?
O12 P3 Co1 107.56(10) . . ?
O13 P3 Co1 113.54(11) . . ?
C41 S1 C7 96.96(17) . . ?
C18 S2 C9 103.26(17) . . ?
C20 S3 C28 96.91(17) . . ?
C39 S4 C30 99.43(18) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 109.2(3) . . ?
C1 C4 C2 108.3(3) . . ?
C3 C4 C2 109.4(4) . . ?
C1 C4 C5 111.5(3) . . ?
C3 C4 C5 108.7(3) . . ?
C2 C4 C5 109.7(3) . . ?
C10 C5 C6 117.7(3) . . ?
C10 C5 C4 123.3(3) . . ?
C6 C5 C4 119.0(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 S1 119.3(3) . . ?
C8 C7 S1 121.3(3) . . ?
O1 C8 C9 119.7(3) . . ?
O1 C8 C7 119.9(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 S2 120.8(3) . . ?
C10 C9 S2 120.1(3) . . ?
C5 C10 C9 121.9(3) . . ?
C5 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 C13 109.0(4) . . ?
C12 C15 C14 109.6(4) . . ?
C13 C15 C14 106.9(4) . . ?
C12 C15 C16 109.7(3) . . ?
C13 C15 C16 111.7(4) . . ?
C14 C15 C16 109.9(3) . . ?
C21 C16 C17 115.6(3) . . ?
C21 C16 C15 120.6(3) . . ?
C17 C16 C15 123.8(4) . . ?
C18 C17 C16 122.6(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 S2 118.3(3) . . ?
C19 C18 S2 119.8(3) . . ?
O4 C19 C18 123.4(3) . . ?
O4 C19 C20 121.7(3) . . ?
C18 C19 C20 114.9(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 S3 120.2(3) . . ?
C19 C20 S3 118.0(3) . . ?
C20 C21 C16 123.2(3) . . ?
C20 C21 H21 118.4 . . ?
C16 C21 H21 118.4 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 C23 111.7(5) . . ?
C22 C25 C26 110.0(4) . . ?
C23 C25 C26 113.1(5) . . ?
C22 C25 C24 109.3(5) . . ?
C23 C25 C24 105.3(5) . . ?
C26 C25 C24 107.2(4) . . ?
C27 C26 C31 118.0(4) . . ?
C27 C26 C25 120.2(4) . . ?
C31 C26 C25 121.7(4) . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 S3 120.3(3) . . ?
C27 C28 S3 120.0(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 O3 120.3(3) . . ?
C28 C29 O3 119.4(3) . . ?
C29 C30 C31 119.3(4) . . ?
C29 C30 S4 120.3(3) . . ?
C31 C30 S4 120.4(3) . . ?
C26 C31 C30 120.7(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C34 113.9(5) . . ?
C33 C36 C37 112.6(4) . . ?
C34 C36 C37 109.9(4) . . ?
C33 C36 C35 102.6(5) . . ?
C34 C36 C35 108.2(5) . . ?
C37 C36 C35 109.3(4) . . ?
C38 C37 C42 116.0(4) . . ?
C38 C37 C36 122.9(4) . . ?
C42 C37 C36 120.9(4) . . ?
C39 C38 C37 122.5(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 122.5(4) . . ?
C38 C39 S4 119.3(3) . . ?
C40 C39 S4 118.2(3) . . ?
O2 C40 C41 123.1(3) . . ?
O2 C40 C39 122.5(3) . . ?
C41 C40 C39 114.4(3) . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 S1 119.7(3) . . ?
C40 C41 S1 118.8(3) . . ?
C41 C42 C37 123.0(4) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C47 C43 C44 108.2(4) . . ?
C47 C43 Co1 70.0(2) . . ?
C44 C43 Co1 70.4(2) . . ?
C47 C43 H43 125.9 . . ?
C44 C43 H43 125.9 . . ?
Co1 C43 H43 125.9 . . ?
C45 C44 C43 107.9(4) . . ?
C45 C44 Co1 70.7(2) . . ?
C43 C44 Co1 69.9(2) . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Co1 C44 H44 126.0 . . ?
C44 C45 C46 108.3(4) . . ?
C44 C45 Co1 69.9(2) . . ?
C46 C45 Co1 69.8(2) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 H45 125.8 . . ?
Co1 C45 H45 125.8 . . ?
C45 C46 C47 107.4(4) . . ?
C45 C46 Co1 70.5(2) . . ?
C47 C46 Co1 69.6(2) . . ?
C45 C46 H46 126.3 . . ?
C47 C46 H46 126.3 . . ?
Co1 C46 H46 126.3 . . ?
C43 C47 C46 108.2(4) . . ?
C43 C47 Co1 70.3(2) . . ?
C46 C47 Co1 70.5(2) . . ?
C43 C47 H47 125.9 . . ?
C46 C47 H47 125.9 . . ?
Co1 C47 H47 125.9 . . ?
O8 C48 C49 108.1(3) . . ?
O8 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 108.1(3) . . ?
O9 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
O9 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 C53 107.0(3) . . ?
O10 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
O10 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O11 C54 C55 110.4(4) . . ?
O11 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
O11 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O12 C56 C57 109.8(4) . . ?
O12 C56 H56A 109.7 . . ?
C57 C56 H56A 109.7 . . ?
O12 C56 H56B 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 C59 108.1(4) . . ?
O13 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
O13 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         1.653
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1851880'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H85 Co O13 P3 S4 Tb'
_chemical_formula_sum            'C59 H85 Co O13 P3 S4 Tb'
_chemical_formula_weight         1441.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2885(3)
_cell_length_b                   16.1038(4)
_cell_length_c                   20.2585(6)
_cell_angle_alpha                99.3020(10)
_cell_angle_beta                 99.7090(10)
_cell_angle_gamma                102.88
_cell_volume                     3461.70(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8804
_cell_measurement_theta_min      2.501
_cell_measurement_theta_max      27.406

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20392
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.326
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12834
_reflns_number_gt                11177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+0.5657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12834
_refine_ls_number_parameters     750
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.61541(2) 0.44794(2) 0.26246(2) 0.03588(8) Uani 1 1 d . . . . .
Co1 Co 0.81195(5) 0.71144(3) 0.26613(3) 0.03992(14) Uani 1 1 d . . . . .
O1 O 0.6990(3) 0.35824(17) 0.17442(14) 0.0425(6) Uani 1 1 d . . . . .
O2 O 0.6750(3) 0.36201(18) 0.32615(15) 0.0465(7) Uani 1 1 d . . . . .
O3 O 0.4542(3) 0.43942(17) 0.34819(14) 0.0434(6) Uani 1 1 d . . . . .
O4 O 0.4458(2) 0.36521(18) 0.19352(14) 0.0431(6) Uani 1 1 d . . . . .
O5 O 0.8243(3) 0.51938(18) 0.27766(18) 0.0523(7) Uani 1 1 d . . . . .
O6 O 0.6142(3) 0.53447(18) 0.18182(15) 0.0560(8) Uani 1 1 d . . . . .
O7 O 0.6241(3) 0.58175(19) 0.32693(17) 0.0552(8) Uani 1 1 d . . . . .
O8 O 1.0090(3) 0.6350(2) 0.34815(19) 0.0704(10) Uani 1 1 d . . . . .
O9 O 0.9835(3) 0.6054(2) 0.22271(19) 0.0639(9) Uani 1 1 d . . . . .
O10 O 0.7404(4) 0.6239(2) 0.11497(17) 0.0721(10) Uani 1 1 d . . . . .
O11 O 0.5699(3) 0.6752(2) 0.1605(2) 0.0745(11) Uani 1 1 d . . . . .
O12 O 0.6097(4) 0.7368(2) 0.3497(2) 0.0852(12) Uani 1 1 d . . . . .
O13 O 0.7902(4) 0.7006(2) 0.41288(17) 0.0731(10) Uani 1 1 d . . . . .
P1 P 0.90278(10) 0.60835(7) 0.28042(6) 0.0436(2) Uani 1 1 d . . . . .
P2 P 0.67576(10) 0.62611(7) 0.17925(6) 0.0441(2) Uani 1 1 d . . . . .
P3 P 0.69924(11) 0.67448(7) 0.33822(6) 0.0465(3) Uani 1 1 d . . . . .
S1 S 0.48146(11) 0.27534(7) 0.05613(5) 0.0467(2) Uani 1 1 d . . . . .
S2 S 0.86266(10) 0.28144(7) 0.26946(6) 0.0484(2) Uani 1 1 d . . . . .
S3 S 0.56339(12) 0.34509(8) 0.44933(6) 0.0561(3) Uani 1 1 d . . . . .
S4 S 0.21923(10) 0.39035(7) 0.24167(6) 0.0506(3) Uani 1 1 d . . . . .
C1 C 0.6498(6) -0.0493(4) 0.1058(3) 0.0815(18) Uani 1 1 d . . . . .
H1A H 0.658472 -0.031002 0.063688 0.122 Uiso 1 1 calc R U . . .
H1B H 0.626087 -0.111715 0.097628 0.122 Uiso 1 1 calc R U . . .
H1C H 0.727682 -0.027606 0.138365 0.122 Uiso 1 1 calc R U . . .
C2 C 0.5433(7) -0.0389(4) 0.2042(3) 0.092(2) Uani 1 1 d . . . . .
H2A H 0.625076 -0.022709 0.232931 0.138 Uiso 1 1 calc R U . . .
H2B H 0.509380 -0.100611 0.197432 0.138 Uiso 1 1 calc R U . . .
H2C H 0.490679 -0.008957 0.225708 0.138 Uiso 1 1 calc R U . . .
C3 C 0.4250(6) -0.0548(3) 0.0834(4) 0.0854(19) Uani 1 1 d . . . . .
H3A H 0.361662 -0.031421 0.099743 0.128 Uiso 1 1 calc R U . . .
H3B H 0.403825 -0.116741 0.079523 0.128 Uiso 1 1 calc R U . . .
H3C H 0.431043 -0.041692 0.039269 0.128 Uiso 1 1 calc R U . . .
C4 C 0.5509(5) -0.0137(3) 0.1340(3) 0.0573(12) Uani 1 1 d . . . . .
C5 C 0.5841(4) 0.0856(3) 0.1435(2) 0.0432(9) Uani 1 1 d . . . . .
C6 C 0.5220(4) 0.1311(3) 0.1046(2) 0.0428(9) Uani 1 1 d . . . . .
H6 H 0.451892 0.100409 0.071204 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5593(4) 0.2215(3) 0.11301(19) 0.0395(8) Uani 1 1 d . . . . .
C8 C 0.6637(4) 0.2682(2) 0.16315(19) 0.0380(8) Uani 1 1 d . . . . .
C9 C 0.7302(4) 0.2249(3) 0.2031(2) 0.0408(9) Uani 1 1 d . . . . .
C10 C 0.6914(4) 0.1349(3) 0.1930(2) 0.0445(9) Uani 1 1 d . . . . .
H10 H 0.737150 0.106078 0.219576 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7868(5) 0.3913(3) 0.1351(3) 0.0638(13) Uani 1 1 d . . . . .
H11A H 0.860144 0.371063 0.145977 0.096 Uiso 1 1 calc R U . . .
H11B H 0.808621 0.453766 0.145949 0.096 Uiso 1 1 calc R U . . .
H11C H 0.750269 0.371020 0.087196 0.096 Uiso 1 1 calc R U . . .
C12 C 0.8860(10) 0.0522(7) 0.4287(6) 0.178(3) Uani 1 1 d D U . . .
H12A H 0.899268 0.006175 0.451555 0.267 Uiso 1 1 calc R U . . .
H12B H 0.963710 0.094608 0.434532 0.267 Uiso 1 1 calc R U . . .
H12C H 0.852699 0.028554 0.380810 0.267 Uiso 1 1 calc R U . . .
C13 C 0.8337(11) 0.1245(6) 0.5335(4) 0.176(4) Uani 1 1 d D U . . .
H13A H 0.763032 0.127271 0.553529 0.264 Uiso 1 1 calc R U . . .
H13B H 0.890936 0.181110 0.544254 0.264 Uiso 1 1 calc R U . . .
H13C H 0.874087 0.083956 0.551562 0.264 Uiso 1 1 calc R U . . .
C14 C 0.6698(10) 0.0229(7) 0.4423(6) 0.206(4) Uani 1 1 d D U . . .
H14A H 0.654763 0.003099 0.483094 0.310 Uiso 1 1 calc R U . . .
H14B H 0.676310 -0.024805 0.409175 0.310 Uiso 1 1 calc R U . . .
H14C H 0.602164 0.045241 0.423822 0.310 Uiso 1 1 calc R U . . .
C15 C 0.7930(10) 0.0961(5) 0.4598(4) 0.124(2) Uani 1 1 d . U . . .
C16 C 0.7711(5) 0.1724(3) 0.4271(2) 0.0624(13) Uani 1 1 d . . . . .
C17 C 0.8228(4) 0.1940(3) 0.3739(2) 0.0541(11) Uani 1 1 d . . . . .
H17 H 0.878250 0.163969 0.359234 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7959(4) 0.2601(3) 0.3399(2) 0.0445(9) Uani 1 1 d . . . . .
C19 C 0.7107(4) 0.3063(3) 0.3597(2) 0.0424(9) Uani 1 1 d . . . . .
C20 C 0.6645(4) 0.2869(3) 0.4178(2) 0.0483(10) Uani 1 1 d . . . . .
C21 C 0.6933(5) 0.2221(3) 0.4497(2) 0.0600(12) Uani 1 1 d . . . . .
H21 H 0.659904 0.211296 0.487338 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2619(9) 0.0277(5) 0.3371(5) 0.165(4) Uani 1 1 d D U . . .
H22A H 0.267505 0.048407 0.384939 0.248 Uiso 1 1 calc R U . . .
H22B H 0.343895 0.032015 0.328490 0.248 Uiso 1 1 calc R U . . .
H22C H 0.214386 -0.032001 0.323734 0.248 Uiso 1 1 calc R U . . .
C23 C 0.0656(7) 0.0610(6) 0.2849(6) 0.164(3) Uani 1 1 d D U . . .
H23A H 0.039195 0.060671 0.327508 0.246 Uiso 1 1 calc R U . . .
H23B H 0.030467 0.004910 0.255027 0.246 Uiso 1 1 calc R U . . .
H23C H 0.038089 0.104610 0.263847 0.246 Uiso 1 1 calc R U . . .
C24 C 0.2284(10) 0.0494(6) 0.2201(4) 0.157(3) Uani 1 1 d D U . . .
H24A H 0.152305 0.035211 0.186344 0.236 Uiso 1 1 calc R U . . .
H24B H 0.261179 -0.000800 0.219247 0.236 Uiso 1 1 calc R U . . .
H24C H 0.287664 0.096011 0.210143 0.236 Uiso 1 1 calc R U . . .
C25 C 0.2008(8) 0.0803(4) 0.2975(4) 0.0980(15) Uani 1 1 d . U . . .
C26 C 0.2628(5) 0.1781(3) 0.3159(3) 0.0643(12) Uani 1 1 d . U . . .
C27 C 0.3664(5) 0.2133(3) 0.3679(2) 0.0579(12) Uani 1 1 d . . . . .
H27 H 0.395341 0.177205 0.394643 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4298(4) 0.3016(3) 0.3819(2) 0.0464(9) Uani 1 1 d . . . . .
C29 C 0.3853(4) 0.3556(2) 0.3423(2) 0.0411(9) Uani 1 1 d . . . . .
C30 C 0.2760(4) 0.3226(3) 0.2930(2) 0.0421(9) Uani 1 1 d . . . . .
C31 C 0.2165(4) 0.2348(3) 0.2811(2) 0.0538(11) Uani 1 1 d . . . . .
H31 H 0.142620 0.213344 0.248386 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4237(5) 0.5025(3) 0.3955(3) 0.0657(14) Uani 1 1 d . . . . .
H32A H 0.342737 0.508936 0.377438 0.099 Uiso 1 1 calc R U . . .
H32B H 0.484114 0.557274 0.402909 0.099 Uiso 1 1 calc R U . . .
H32C H 0.423519 0.483711 0.438147 0.099 Uiso 1 1 calc R U . . .
C33 C -0.0903(7) 0.1251(6) 0.0432(4) 0.124(3) Uani 1 1 d . U . . .
H33A H -0.084552 0.157217 0.088411 0.186 Uiso 1 1 calc R U . . .
H33B H -0.061333 0.073844 0.046431 0.186 Uiso 1 1 calc R U . . .
H33C H -0.175305 0.108395 0.018664 0.186 Uiso 1 1 calc R U . . .
C34 C -0.0801(7) 0.2446(6) -0.0200(5) 0.130(3) Uani 1 1 d . U . . .
H34A H -0.096960 0.280279 0.018278 0.195 Uiso 1 1 calc R U . . .
H34B H -0.157060 0.212364 -0.050548 0.195 Uiso 1 1 calc R U . . .
H34C H -0.030476 0.280825 -0.043688 0.195 Uiso 1 1 calc R U . . .
C35 C 0.0105(7) 0.1214(6) -0.0557(4) 0.122(3) Uani 1 1 d . U . . .
H35A H -0.066909 0.080717 -0.078972 0.183 Uiso 1 1 calc R U . . .
H35B H 0.069245 0.090335 -0.039857 0.183 Uiso 1 1 calc R U . . .
H35C H 0.042369 0.155400 -0.086724 0.183 Uiso 1 1 calc R U . . .
C36 C -0.0103(5) 0.1818(4) 0.0054(3) 0.0721(13) Uani 1 1 d . U . . .
C37 C 0.1138(4) 0.2336(3) 0.0536(2) 0.0544(10) Uani 1 1 d . U . . .
C38 C 0.1159(4) 0.2854(3) 0.1159(2) 0.0501(10) Uani 1 1 d . . . . .
H38 H 0.040924 0.290144 0.127235 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2249(4) 0.3300(3) 0.1611(2) 0.0429(9) Uani 1 1 d . . . . .
C40 C 0.3433(4) 0.3259(2) 0.1481(2) 0.0395(8) Uani 1 1 d . . . . .
C41 C 0.3409(4) 0.2756(3) 0.0839(2) 0.0413(9) Uani 1 1 d . . . . .
C42 C 0.2290(4) 0.2302(3) 0.0391(2) 0.0476(10) Uani 1 1 d . . . . .
H42 H 0.231377 0.196238 -0.002119 0.057 Uiso 1 1 calc R U . . .
C43 C 0.8284(6) 0.8093(3) 0.2098(3) 0.0713(16) Uani 1 1 d . . . . .
H43 H 0.779668 0.804863 0.163931 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9415(5) 0.7881(3) 0.2243(3) 0.0672(14) Uani 1 1 d . . . . .
H44 H 0.987162 0.767136 0.190891 0.081 Uiso 1 1 calc R U . . .
C45 C 0.9800(5) 0.8048(3) 0.2963(3) 0.0695(15) Uani 1 1 d . . . . .
H45 H 1.057615 0.797289 0.321570 0.083 Uiso 1 1 calc R U . . .
C46 C 0.8912(6) 0.8357(3) 0.3252(3) 0.0708(15) Uani 1 1 d . . . . .
H46 H 0.895168 0.853455 0.374256 0.085 Uiso 1 1 calc R U . . .
C47 C 0.7959(5) 0.8388(3) 0.2721(3) 0.0691(15) Uani 1 1 d . . . . .
H47 H 0.721702 0.859199 0.277244 0.083 Uiso 1 1 calc R U . . .
C48 C 1.0107(7) 0.5928(6) 0.4051(4) 0.109(3) Uani 1 1 d D . . . .
H48A H 1.023048 0.636378 0.446447 0.131 Uiso 1 1 calc R U . . .
H48B H 0.929963 0.552523 0.399420 0.131 Uiso 1 1 calc R U . . .
C49 C 1.0995(11) 0.5484(9) 0.4136(7) 0.208(7) Uani 1 1 d D . . . .
H49A H 1.107164 0.519933 0.369718 0.312 Uiso 1 1 calc R U . . .
H49B H 1.076482 0.505714 0.440351 0.312 Uiso 1 1 calc R U . . .
H49C H 1.177616 0.588322 0.436903 0.312 Uiso 1 1 calc R U . . .
C50 C 1.0718(5) 0.5536(4) 0.2221(3) 0.0731(15) Uani 1 1 d . . . . .
H50A H 1.036366 0.497096 0.231391 0.088 Uiso 1 1 calc R U . . .
H50B H 1.146164 0.582085 0.257132 0.088 Uiso 1 1 calc R U . . .
C51 C 1.1036(8) 0.5428(6) 0.1527(5) 0.125(3) Uani 1 1 d . . . . .
H51A H 1.028390 0.524601 0.117975 0.187 Uiso 1 1 calc R U . . .
H51B H 1.149779 0.499582 0.148180 0.187 Uiso 1 1 calc R U . . .
H51C H 1.152852 0.597242 0.147502 0.187 Uiso 1 1 calc R U . . .
C52 C 0.6864(6) 0.5684(4) 0.0492(3) 0.0805(17) Uani 1 1 d . . . . .
H52A H 0.628356 0.593833 0.023519 0.097 Uiso 1 1 calc R U . . .
H52B H 0.640681 0.512281 0.054790 0.097 Uiso 1 1 calc R U . . .
C53 C 0.7815(8) 0.5567(4) 0.0119(3) 0.103(2) Uani 1 1 d . . . . .
H53A H 0.839538 0.611878 0.016352 0.155 Uiso 1 1 calc R U . . .
H53B H 0.743899 0.533060 -0.035582 0.155 Uiso 1 1 calc R U . . .
H53C H 0.824285 0.517383 0.030026 0.155 Uiso 1 1 calc R U . . .
C54 C 0.4471(5) 0.6295(4) 0.1237(4) 0.098(2) Uani 1 1 d . . . . .
H54A H 0.404552 0.595989 0.152381 0.117 Uiso 1 1 calc R U . . .
H54B H 0.451628 0.589290 0.083538 0.117 Uiso 1 1 calc R U . . .
C55 C 0.3779(6) 0.6897(4) 0.1028(4) 0.091(2) Uani 1 1 d . . . . .
H55A H 0.384534 0.734843 0.141551 0.137 Uiso 1 1 calc R U . . .
H55B H 0.292105 0.659173 0.085223 0.137 Uiso 1 1 calc R U . . .
H55C H 0.411136 0.714946 0.067916 0.137 Uiso 1 1 calc R U . . .
C56 C 0.4861(8) 0.7195(6) 0.3201(6) 0.144(4) Uani 1 1 d . . . . .
H56A H 0.446943 0.660029 0.321899 0.172 Uiso 1 1 calc R U . . .
H56B H 0.479325 0.722317 0.272217 0.172 Uiso 1 1 calc R U . . .
C57 C 0.4188(12) 0.7729(9) 0.3480(8) 0.221(7) Uani 1 1 d . . . . .
H57A H 0.442179 0.783964 0.397071 0.332 Uiso 1 1 calc R U . . .
H57B H 0.331612 0.744723 0.333529 0.332 Uiso 1 1 calc R U . . .
H57C H 0.436044 0.826926 0.332858 0.332 Uiso 1 1 calc R U . . .
C58 C 0.7453(7) 0.6829(7) 0.4720(3) 0.136(4) Uani 1 1 d . . . . .
H58A H 0.699817 0.725166 0.485165 0.163 Uiso 1 1 calc R U . . .
H58B H 0.686929 0.625837 0.459976 0.163 Uiso 1 1 calc R U . . .
C59 C 0.8365(9) 0.6848(8) 0.5285(4) 0.146(4) Uani 1 1 d . . . . .
H59A H 0.868145 0.634371 0.520264 0.219 Uiso 1 1 calc R U . . .
H59B H 0.800928 0.684953 0.568374 0.219 Uiso 1 1 calc R U . . .
H59C H 0.903007 0.736428 0.535804 0.219 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.175(3) . ?
Tb1 O4 2.180(3) . ?
Tb1 O7 2.304(3) . ?
Tb1 O6 2.312(3) . ?
Tb1 O5 2.326(3) . ?
Tb1 O1 2.549(3) . ?
Tb1 O3 2.716(3) . ?
Co1 C45 2.068(5) . ?
Co1 C46 2.074(5) . ?
Co1 C44 2.081(5) . ?
Co1 C43 2.083(5) . ?
Co1 C47 2.085(4) . ?
Co1 P3 2.1623(13) . ?
Co1 P1 2.1692(11) . ?
Co1 P2 2.1708(11) . ?
O1 C8 1.384(4) . ?
O1 C11 1.438(5) . ?
O2 C19 1.303(5) . ?
O3 C29 1.374(5) . ?
O3 C32 1.422(5) . ?
O4 C40 1.308(5) . ?
O5 P1 1.494(3) . ?
O6 P2 1.498(3) . ?
O7 P3 1.504(3) . ?
O8 C48 1.430(7) . ?
O8 P1 1.590(4) . ?
O9 C50 1.436(6) . ?
O9 P1 1.600(4) . ?
O10 C52 1.430(6) . ?
O10 P2 1.595(4) . ?
O11 C54 1.428(6) . ?
O11 P2 1.601(3) . ?
O12 C56 1.369(9) . ?
O12 P3 1.594(4) . ?
O13 C58 1.423(7) . ?
O13 P3 1.612(4) . ?
S1 C41 1.772(4) . ?
S1 C7 1.781(4) . ?
S2 C18 1.769(5) . ?
S2 C9 1.786(4) . ?
S3 C20 1.766(5) . ?
S3 C28 1.777(5) . ?
S4 C30 1.772(4) . ?
S4 C39 1.778(4) . ?
C1 C4 1.516(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.552(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.543(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.531(6) . ?
C5 C6 1.370(6) . ?
C5 C10 1.418(6) . ?
C6 C7 1.396(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(6) . ?
C8 C9 1.385(5) . ?
C9 C10 1.387(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.553(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.450(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.554(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.535(7) . ?
C16 C17 1.367(7) . ?
C16 C21 1.398(7) . ?
C17 C18 1.417(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(6) . ?
C19 C20 1.416(6) . ?
C20 C21 1.383(6) . ?
C21 H21 0.9300 . ?
C22 C25 1.459(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.457(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.670(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.528(8) . ?
C26 C27 1.376(7) . ?
C26 C31 1.379(7) . ?
C27 C28 1.402(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.385(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.526(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.514(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.533(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.538(7) . ?
C37 C38 1.389(7) . ?
C37 C42 1.391(6) . ?
C38 C39 1.372(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.419(6) . ?
C40 C41 1.409(6) . ?
C41 C42 1.393(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.390(8) . ?
C43 C47 1.412(8) . ?
C43 H43 0.9800 . ?
C44 C45 1.412(8) . ?
C44 H44 0.9800 . ?
C45 C46 1.386(8) . ?
C45 H45 0.9800 . ?
C46 C47 1.403(8) . ?
C46 H46 0.9800 . ?
C47 H47 0.9800 . ?
C48 C49 1.359(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.502(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.441(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.444(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.384(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.396(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O4 103.38(11) . . ?
O2 Tb1 O7 111.66(12) . . ?
O4 Tb1 O7 122.80(11) . . ?
O2 Tb1 O6 159.99(13) . . ?
O4 Tb1 O6 84.59(10) . . ?
O7 Tb1 O6 77.55(11) . . ?
O2 Tb1 O5 87.41(11) . . ?
O4 Tb1 O5 148.14(12) . . ?
O7 Tb1 O5 78.37(11) . . ?
O6 Tb1 O5 76.87(11) . . ?
O2 Tb1 O1 82.34(10) . . ?
O4 Tb1 O1 77.44(10) . . ?
O7 Tb1 O1 148.75(10) . . ?
O6 Tb1 O1 81.56(10) . . ?
O5 Tb1 O1 74.40(10) . . ?
O2 Tb1 O3 77.48(10) . . ?
O4 Tb1 O3 79.11(9) . . ?
O7 Tb1 O3 66.79(9) . . ?
O6 Tb1 O3 122.36(11) . . ?
O5 Tb1 O3 132.74(10) . . ?
O1 Tb1 O3 144.40(8) . . ?
C45 Co1 C46 39.1(2) . . ?
C45 Co1 C44 39.8(2) . . ?
C46 Co1 C44 66.3(2) . . ?
C45 Co1 C43 65.8(2) . . ?
C46 Co1 C43 66.0(2) . . ?
C44 Co1 C43 39.0(2) . . ?
C45 Co1 C47 66.0(2) . . ?
C46 Co1 C47 39.4(2) . . ?
C44 Co1 C47 66.3(2) . . ?
C43 Co1 C47 39.6(2) . . ?
C45 Co1 P3 122.03(19) . . ?
C46 Co1 P3 92.77(18) . . ?
C44 Co1 P3 159.06(17) . . ?
C43 Co1 P3 134.2(2) . . ?
C47 Co1 P3 98.39(18) . . ?
C45 Co1 P1 91.54(16) . . ?
C46 Co1 P1 119.38(17) . . ?
C44 Co1 P1 99.51(16) . . ?
C43 Co1 P1 135.8(2) . . ?
C47 Co1 P1 157.15(16) . . ?
P3 Co1 P1 90.00(5) . . ?
C45 Co1 P2 145.00(19) . . ?
C46 Co1 P2 149.00(16) . . ?
C44 Co1 P2 105.48(17) . . ?
C43 Co1 P2 88.62(15) . . ?
C47 Co1 P2 109.57(17) . . ?
P3 Co1 P2 92.86(5) . . ?
P1 Co1 P2 91.07(4) . . ?
C8 O1 C11 113.6(3) . . ?
C8 O1 Tb1 119.7(2) . . ?
C11 O1 Tb1 126.6(3) . . ?
C19 O2 Tb1 175.3(3) . . ?
C29 O3 C32 114.1(3) . . ?
C29 O3 Tb1 111.8(2) . . ?
C32 O3 Tb1 134.1(3) . . ?
C40 O4 Tb1 171.3(3) . . ?
P1 O5 Tb1 139.01(17) . . ?
P2 O6 Tb1 136.51(17) . . ?
P3 O7 Tb1 137.99(18) . . ?
C48 O8 P1 125.7(4) . . ?
C50 O9 P1 120.9(3) . . ?
C52 O10 P2 124.6(4) . . ?
C54 O11 P2 122.2(3) . . ?
C56 O12 P3 126.5(5) . . ?
C58 O13 P3 121.4(4) . . ?
O5 P1 O8 108.33(19) . . ?
O5 P1 O9 110.31(19) . . ?
O8 P1 O9 101.1(2) . . ?
O5 P1 Co1 118.76(12) . . ?
O8 P1 Co1 112.35(15) . . ?
O9 P1 Co1 104.49(13) . . ?
O6 P2 O10 108.5(2) . . ?
O6 P2 O11 108.41(19) . . ?
O10 P2 O11 103.4(2) . . ?
O6 P2 Co1 121.22(12) . . ?
O10 P2 Co1 106.95(14) . . ?
O11 P2 Co1 106.91(13) . . ?
O7 P3 O12 108.4(2) . . ?
O7 P3 O13 108.9(2) . . ?
O12 P3 O13 99.9(2) . . ?
O7 P3 Co1 119.22(13) . . ?
O12 P3 Co1 111.52(18) . . ?
O13 P3 Co1 107.11(14) . . ?
C41 S1 C7 103.83(18) . . ?
C18 S2 C9 97.65(19) . . ?
C20 S3 C28 99.3(2) . . ?
C30 S4 C39 97.31(19) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C5 109.9(4) . . ?
C1 C4 C3 108.4(5) . . ?
C5 C4 C3 110.6(4) . . ?
C1 C4 C2 109.0(5) . . ?
C5 C4 C2 109.3(4) . . ?
C3 C4 C2 109.5(5) . . ?
C6 C5 C10 116.7(4) . . ?
C6 C5 C4 124.9(4) . . ?
C10 C5 C4 118.4(4) . . ?
C5 C6 C7 122.8(4) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 S1 120.4(3) . . ?
C6 C7 S1 120.3(3) . . ?
O1 C8 C9 119.9(3) . . ?
O1 C8 C7 120.0(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 S2 122.1(3) . . ?
C10 C9 S2 118.5(3) . . ?
C9 C10 C5 121.9(4) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 110.4(7) . . ?
C13 C15 C12 111.2(7) . . ?
C16 C15 C12 112.1(7) . . ?
C13 C15 C14 109.7(8) . . ?
C16 C15 C14 109.1(7) . . ?
C12 C15 C14 104.2(7) . . ?
C17 C16 C21 116.6(4) . . ?
C17 C16 C15 122.6(6) . . ?
C21 C16 C15 120.8(6) . . ?
C16 C17 C18 123.1(4) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 S2 119.4(3) . . ?
C17 C18 S2 120.2(3) . . ?
O2 C19 C18 122.3(4) . . ?
O2 C19 C20 122.0(4) . . ?
C18 C19 C20 115.7(4) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 S3 118.6(4) . . ?
C19 C20 S3 119.3(3) . . ?
C20 C21 C16 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C22 117.8(7) . . ?
C23 C25 C26 112.7(7) . . ?
C22 C25 C26 115.3(6) . . ?
C23 C25 C24 103.2(7) . . ?
C22 C25 C24 101.7(7) . . ?
C26 C25 C24 103.3(6) . . ?
C27 C26 C31 117.2(4) . . ?
C27 C26 C25 121.7(5) . . ?
C31 C26 C25 121.2(5) . . ?
C26 C27 C28 122.3(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 S3 120.1(3) . . ?
C27 C28 S3 121.2(3) . . ?
O3 C29 C30 119.9(4) . . ?
O3 C29 C28 120.2(4) . . ?
C30 C29 C28 119.7(4) . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 S4 120.3(3) . . ?
C29 C30 S4 120.2(3) . . ?
C26 C31 C30 122.4(4) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C33 108.7(7) . . ?
C34 C36 C35 109.6(6) . . ?
C33 C36 C35 107.5(6) . . ?
C34 C36 C37 109.4(5) . . ?
C33 C36 C37 110.4(5) . . ?
C35 C36 C37 111.3(5) . . ?
C38 C37 C42 116.1(4) . . ?
C38 C37 C36 120.7(5) . . ?
C42 C37 C36 123.1(5) . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 122.6(4) . . ?
C38 C39 S4 119.4(3) . . ?
C40 C39 S4 117.9(3) . . ?
O4 C40 C41 123.5(4) . . ?
O4 C40 C39 121.5(4) . . ?
C41 C40 C39 115.0(4) . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 S1 118.5(3) . . ?
C40 C41 S1 120.0(3) . . ?
C37 C42 C41 122.7(4) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C47 108.7(5) . . ?
C44 C43 Co1 70.4(3) . . ?
C47 C43 Co1 70.3(3) . . ?
C44 C43 H43 125.6 . . ?
C47 C43 H43 125.6 . . ?
Co1 C43 H43 125.6 . . ?
C43 C44 C45 107.2(5) . . ?
C43 C44 Co1 70.6(3) . . ?
C45 C44 Co1 69.6(3) . . ?
C43 C44 H44 126.4 . . ?
C45 C44 H44 126.4 . . ?
Co1 C44 H44 126.4 . . ?
C46 C45 C44 108.6(5) . . ?
C46 C45 Co1 70.7(3) . . ?
C44 C45 Co1 70.6(3) . . ?
C46 C45 H45 125.7 . . ?
C44 C45 H45 125.7 . . ?
Co1 C45 H45 125.7 . . ?
C45 C46 C47 108.3(5) . . ?
C45 C46 Co1 70.2(3) . . ?
C47 C46 Co1 70.7(3) . . ?
C45 C46 H46 125.8 . . ?
C47 C46 H46 125.8 . . ?
Co1 C46 H46 125.8 . . ?
C46 C47 C43 107.1(5) . . ?
C46 C47 Co1 69.8(3) . . ?
C43 C47 Co1 70.1(3) . . ?
C46 C47 H47 126.4 . . ?
C43 C47 H47 126.4 . . ?
Co1 C47 H47 126.4 . . ?
C49 C48 O8 114.8(8) . . ?
C49 C48 H48A 108.6 . . ?
O8 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
O8 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 108.1(5) . . ?
O9 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
O9 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 C53 110.6(6) . . ?
O10 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O11 C54 C55 110.6(5) . . ?
O11 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
O11 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O12 C56 C57 117.2(10) . . ?
O12 C56 H56A 108.0 . . ?
C57 C56 H56A 108.0 . . ?
O12 C56 H56B 108.0 . . ?
C57 C56 H56B 108.0 . . ?
H56A C56 H56B 107.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 O13 115.2(6) . . ?
C59 C58 H58A 108.5 . . ?
O13 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
O13 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         1.518
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 1860490'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H85 Co Ho O13 P3 S4'
_chemical_formula_sum            'C59 H85 Co Ho O13 P3 S4'
_chemical_formula_weight         1447.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2896(14)
_cell_length_b                   16.029(2)
_cell_length_c                   20.223(3)
_cell_angle_alpha                99.313(2)
_cell_angle_beta                 99.718(2)
_cell_angle_gamma                102.957(2)
_cell_volume                     3438.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2738
_cell_measurement_theta_min      2.211
_cell_measurement_theta_max      22.004

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.630
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26919
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.044
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12666
_reflns_number_gt                8363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.8842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12666
_refine_ls_number_parameters     750
_refine_ls_number_restraints     1447
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.88421(3) 0.05198(2) 0.23827(2) 0.03606(14) Uani 1 1 d . . . . .
Co1 Co 0.68881(9) -0.21118(6) 0.23385(6) 0.0398(3) Uani 1 1 d . . . . .
O1 O 0.8019(5) 0.1407(3) 0.3254(3) 0.0428(13) Uani 1 1 d . . . . .
O2 O 1.0542(5) 0.1340(3) 0.3056(3) 0.0436(13) Uani 1 1 d . . . . .
O3 O 1.0451(5) 0.0594(3) 0.1524(3) 0.0430(13) Uani 1 1 d . . . . .
O4 O 0.8255(5) 0.1377(3) 0.1749(3) 0.0427(13) Uani 1 1 d . . . . .
O5 O 0.8863(5) -0.0332(4) 0.3190(3) 0.0556(16) Uani 1 1 d . . . . .
O6 O 0.6768(5) -0.0185(3) 0.2221(3) 0.0504(15) Uani 1 1 d . . . . .
O7 O 0.8764(5) -0.0796(4) 0.1750(3) 0.0551(16) Uani 1 1 d . . . . .
O8 O 0.9308(6) -0.1741(4) 0.3400(4) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.7599(7) -0.1241(4) 0.3843(3) 0.072(2) Uani 1 1 d . . . . .
O10 O 0.5178(6) -0.1052(4) 0.2770(4) 0.0608(18) Uani 1 1 d . . . . .
O11 O 0.4916(6) -0.1337(4) 0.1520(4) 0.072(2) Uani 1 1 d . . . . .
O12 O 0.7124(6) -0.1982(5) 0.0883(3) 0.0687(19) Uani 1 1 d . U . . .
O13 O 0.8916(7) -0.2352(4) 0.1491(4) 0.077(2) Uani 1 1 d . . . . .
P1 P 0.8241(2) -0.12580(13) 0.32090(12) 0.0442(5) Uani 1 1 d . . . . .
P2 P 0.59842(19) -0.10791(13) 0.21966(12) 0.0435(5) Uani 1 1 d . . . . .
P3 P 0.8016(2) -0.17382(13) 0.16188(13) 0.0469(6) Uani 1 1 d . . . . .
S1 S 0.63747(18) 0.21756(14) 0.23121(12) 0.0475(5) Uani 1 1 d . . . . .
S2 S 1.0186(2) 0.22363(15) 0.44381(11) 0.0462(5) Uani 1 1 d . . . . .
S3 S 1.2808(2) 0.10873(15) 0.25789(12) 0.0505(5) Uani 1 1 d . . . . .
S4 S 0.9360(2) 0.15366(17) 0.05109(12) 0.0557(6) Uani 1 1 d . . . . .
C1 C 0.8487(10) 0.5491(6) 0.3928(6) 0.072(3) Uani 1 1 d . U . . .
H1A H 0.772858 0.529195 0.358484 0.109 Uiso 1 1 calc R U . . .
H1B H 0.873639 0.611928 0.403141 0.109 Uiso 1 1 calc R U . . .
H1C H 0.835654 0.528322 0.433591 0.109 Uiso 1 1 calc R U . . .
C2 C 1.0747(10) 0.5561(6) 0.4177(6) 0.078(3) Uani 1 1 d . U . . .
H2A H 1.094098 0.618540 0.422814 0.116 Uiso 1 1 calc R U . . .
H2B H 1.139245 0.534577 0.400958 0.116 Uiso 1 1 calc R U . . .
H2C H 1.068784 0.541103 0.461319 0.116 Uiso 1 1 calc R U . . .
C3 C 0.9574(11) 0.5399(7) 0.2975(5) 0.078(3) Uani 1 1 d . U . . .
H3A H 0.875450 0.525522 0.269156 0.116 Uiso 1 1 calc R U . . .
H3B H 1.008049 0.508736 0.275267 0.116 Uiso 1 1 calc R U . . .
H3C H 0.993858 0.601747 0.304884 0.116 Uiso 1 1 calc R U . . .
C4 C 0.9495(8) 0.5143(6) 0.3662(5) 0.0534(19) Uani 1 1 d . U . . .
C5 C 0.9167(8) 0.4139(5) 0.3563(4) 0.0441(16) Uani 1 1 d . U . . .
C6 C 0.8086(8) 0.3648(5) 0.3084(4) 0.0448(15) Uani 1 1 d . U . . .
H6 H 0.760977 0.394436 0.283673 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7696(7) 0.2741(5) 0.2962(4) 0.0419(15) Uani 1 1 d . U . . .
C8 C 0.8359(7) 0.2314(5) 0.3373(4) 0.0391(15) Uani 1 1 d . U . . .
C9 C 0.9417(7) 0.2786(5) 0.3872(4) 0.0404(15) Uani 1 1 d . U . . .
C10 C 0.9784(8) 0.3687(5) 0.3959(4) 0.0437(15) Uani 1 1 d . U . . .
H10 H 1.047633 0.399842 0.429848 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7151(9) 0.1089(6) 0.3657(5) 0.062(2) Uani 1 1 d . U . . .
H11A H 0.752216 0.130986 0.413561 0.093 Uiso 1 1 calc R U . . .
H11B H 0.694049 0.046083 0.356273 0.093 Uiso 1 1 calc R U . . .
H11C H 0.641248 0.128367 0.354380 0.093 Uiso 1 1 calc R U . . .
C12 C 1.4906(12) 0.3781(9) 0.5549(7) 0.106(4) Uani 1 1 d . U . . .
H12A H 1.570066 0.412635 0.581838 0.160 Uiso 1 1 calc R U . . .
H12B H 1.447498 0.343894 0.582576 0.160 Uiso 1 1 calc R U . . .
H12C H 1.442430 0.416054 0.539062 0.160 Uiso 1 1 calc R U . . .
C13 C 1.5855(11) 0.3718(9) 0.4573(7) 0.106(3) Uani 1 1 d . U . . .
H13A H 1.534547 0.400371 0.430785 0.158 Uiso 1 1 calc R U . . .
H13B H 1.621519 0.336748 0.427504 0.158 Uiso 1 1 calc R U . . .
H13C H 1.650475 0.415057 0.490362 0.158 Uiso 1 1 calc R U . . .
C14 C 1.5776(12) 0.2567(9) 0.5204(7) 0.106(3) Uani 1 1 d . U . . .
H14A H 1.604533 0.224235 0.484231 0.160 Uiso 1 1 calc R U . . .
H14B H 1.523707 0.216861 0.539940 0.160 Uiso 1 1 calc R U . . .
H14C H 1.648755 0.290064 0.555272 0.160 Uiso 1 1 calc R U . . .
C15 C 1.5098(9) 0.3164(7) 0.4926(6) 0.065(2) Uani 1 1 d . U . . .
C16 C 1.3846(8) 0.2659(6) 0.4470(5) 0.0556(17) Uani 1 1 d . U . . .
C17 C 1.2721(8) 0.2690(6) 0.4604(5) 0.0500(16) Uani 1 1 d . U . . .
H17 H 1.269357 0.303249 0.501616 0.060 Uiso 1 1 calc R U . . .
C18 C 1.1603(7) 0.2236(5) 0.4155(4) 0.0433(15) Uani 1 1 d . U . . .
C19 C 1.1552(7) 0.1725(5) 0.3512(4) 0.0412(15) Uani 1 1 d . U . . .
C20 C 1.2743(8) 0.1689(5) 0.3381(4) 0.0462(15) Uani 1 1 d . U . . .
C21 C 1.3840(8) 0.2143(6) 0.3835(5) 0.0531(16) Uani 1 1 d . U . . .
H21 H 1.459327 0.210699 0.372001 0.064 Uiso 1 1 calc R U . . .
C22 C 1.2336(16) 0.4701(9) 0.1601(7) 0.134(4) Uani 1 1 d D U . . .
H22A H 1.244878 0.528310 0.185628 0.201 Uiso 1 1 calc R U . . .
H22B H 1.146428 0.440998 0.147144 0.201 Uiso 1 1 calc R U . . .
H22C H 1.266878 0.473006 0.119610 0.201 Uiso 1 1 calc R U . . .
C23 C 1.4350(13) 0.4386(9) 0.2223(9) 0.127(4) Uani 1 1 d . U . . .
H23A H 1.467752 0.493290 0.254713 0.191 Uiso 1 1 calc R U . . .
H23B H 1.469078 0.441934 0.182069 0.191 Uiso 1 1 calc R U . . .
H23C H 1.457206 0.392545 0.242473 0.191 Uiso 1 1 calc R U . . .
C24 C 1.2772(15) 0.4507(9) 0.2790(6) 0.128(4) Uani 1 1 d D U . . .
H24A H 1.245567 0.501613 0.280858 0.193 Uiso 1 1 calc R U . . .
H24B H 1.354553 0.464179 0.311773 0.193 Uiso 1 1 calc R U . . .
H24C H 1.218260 0.404171 0.289596 0.193 Uiso 1 1 calc R U . . .
C25 C 1.2995(11) 0.4205(7) 0.2033(7) 0.083(2) Uani 1 1 d . U . . .
C26 C 1.2384(9) 0.3206(6) 0.1833(5) 0.0605(18) Uani 1 1 d . U . . .
C27 C 1.2831(9) 0.2656(6) 0.2188(5) 0.0571(16) Uani 1 1 d . U . . .
H27 H 1.356392 0.287834 0.252013 0.069 Uiso 1 1 calc R U . . .
C28 C 1.2241(8) 0.1775(6) 0.2076(5) 0.0486(16) Uani 1 1 d . U . . .
C29 C 1.1147(8) 0.1445(5) 0.1572(4) 0.0450(15) Uani 1 1 d . U . . .
C30 C 1.0702(8) 0.1964(5) 0.1188(5) 0.0484(15) Uani 1 1 d . U . . .
C31 C 1.1336(9) 0.2863(6) 0.1325(5) 0.0577(17) Uani 1 1 d . U . . .
H31 H 1.103367 0.322772 0.106459 0.069 Uiso 1 1 calc R U . . .
C32 C 1.0761(9) -0.0047(6) 0.1049(5) 0.064(2) Uani 1 1 d . U . . .
H32A H 1.088407 0.017581 0.064556 0.095 Uiso 1 1 calc R U . . .
H32B H 1.009599 -0.057307 0.092374 0.095 Uiso 1 1 calc R U . . .
H32C H 1.151150 -0.017356 0.125842 0.095 Uiso 1 1 calc R U . . .
C33 C 0.8127(12) 0.4739(10) 0.0663(9) 0.141(4) Uani 1 1 d D U . . .
H33A H 0.843092 0.495472 0.029107 0.212 Uiso 1 1 calc R U . . .
H33B H 0.876149 0.454717 0.093042 0.212 Uiso 1 1 calc R U . . .
H33C H 0.791183 0.519791 0.094793 0.212 Uiso 1 1 calc R U . . .
C34 C 0.6842(16) 0.3785(10) -0.0319(7) 0.123(3) Uani 1 1 d . U . . .
H34A H 0.617785 0.326426 -0.050012 0.184 Uiso 1 1 calc R U . . .
H34B H 0.759626 0.368843 -0.043711 0.184 Uiso 1 1 calc R U . . .
H34C H 0.664035 0.425974 -0.050880 0.184 Uiso 1 1 calc R U . . .
C35 C 0.5847(12) 0.4282(11) 0.0489(9) 0.143(4) Uani 1 1 d D U . . .
H35A H 0.565812 0.463517 0.016453 0.215 Uiso 1 1 calc R U . . .
H35B H 0.599056 0.461845 0.094608 0.215 Uiso 1 1 calc R U . . .
H35C H 0.515952 0.377764 0.042101 0.215 Uiso 1 1 calc R U . . .
C36 C 0.7004(12) 0.3990(8) 0.0384(6) 0.081(2) Uani 1 1 d . U . . .
C37 C 0.7252(10) 0.3231(7) 0.0728(5) 0.0647(18) Uani 1 1 d . U . . .
C38 C 0.8037(9) 0.2748(6) 0.0512(5) 0.0598(17) Uani 1 1 d . U . . .
H38 H 0.836372 0.285635 0.013232 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8349(8) 0.2126(6) 0.0827(5) 0.0510(16) Uani 1 1 d . U . . .
C40 C 0.7895(8) 0.1918(5) 0.1411(4) 0.0456(16) Uani 1 1 d . U . . .
C41 C 0.7043(8) 0.2386(6) 0.1609(4) 0.0489(16) Uani 1 1 d . U . . .
C42 C 0.6728(9) 0.3035(6) 0.1274(5) 0.0553(16) Uani 1 1 d . U . . .
H42 H 0.616780 0.333156 0.141956 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5208(9) -0.3049(6) 0.2037(6) 0.064(2) Uani 1 1 d . U . . .
H43 H 0.443162 -0.297501 0.178299 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5580(9) -0.2888(6) 0.2734(6) 0.062(2) Uani 1 1 d . U . . .
H44 H 0.511487 -0.267368 0.306322 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6722(9) -0.3099(5) 0.2906(6) 0.063(2) Uani 1 1 d . U . . .
H45 H 0.719228 -0.306344 0.336763 0.076 Uiso 1 1 calc R U . . .
C46 C 0.7053(10) -0.3378(6) 0.2276(6) 0.065(2) Uani 1 1 d . U . . .
H46 H 0.780042 -0.357483 0.222464 0.078 Uiso 1 1 calc R U . . .
C47 C 0.6115(9) -0.3356(6) 0.1748(6) 0.066(2) Uani 1 1 d . U . . .
H47 H 0.608192 -0.353512 0.125690 0.080 Uiso 1 1 calc R U . . .
C48 C 1.0523(10) -0.1293(7) 0.3758(7) 0.080(3) Uani 1 1 d . U . . .
H48A H 1.048278 -0.089023 0.416258 0.096 Uiso 1 1 calc R U . . .
H48B H 1.093784 -0.095200 0.346925 0.096 Uiso 1 1 calc R U . . .
C49 C 1.1249(10) -0.1894(7) 0.3967(7) 0.082(3) Uani 1 1 d . U . . .
H49A H 1.093336 -0.214920 0.432062 0.123 Uiso 1 1 calc R U . . .
H49B H 1.210506 -0.157776 0.413754 0.123 Uiso 1 1 calc R U . . .
H49C H 1.118310 -0.234767 0.357917 0.123 Uiso 1 1 calc R U . . .
C50 C 0.8147(10) -0.0671(7) 0.4506(6) 0.075(3) Uani 1 1 d . U . . .
H50A H 0.859303 -0.010425 0.444829 0.090 Uiso 1 1 calc R U . . .
H50B H 0.873420 -0.091874 0.476560 0.090 Uiso 1 1 calc R U . . .
C51 C 0.7140(12) -0.0567(8) 0.4884(6) 0.094(4) Uani 1 1 d . U . . .
H51A H 0.635111 -0.091450 0.461025 0.141 Uiso 1 1 calc R U . . .
H51B H 0.712679 0.003734 0.497524 0.141 Uiso 1 1 calc R U . . .
H51C H 0.729662 -0.075649 0.530973 0.141 Uiso 1 1 calc R U . . .
C52 C 0.4314(9) -0.0528(7) 0.2770(6) 0.070(3) Uani 1 1 d . U . . .
H52A H 0.357003 -0.081279 0.241820 0.084 Uiso 1 1 calc R U . . .
H52B H 0.467788 0.003680 0.267623 0.084 Uiso 1 1 calc R U . . .
C53 C 0.3990(12) -0.0413(9) 0.3470(7) 0.096(4) Uani 1 1 d . U . . .
H53A H 0.357495 -0.097082 0.354407 0.144 Uiso 1 1 calc R U . . .
H53B H 0.345254 -0.002690 0.349366 0.144 Uiso 1 1 calc R U . . .
H53C H 0.473844 -0.016651 0.381692 0.144 Uiso 1 1 calc R U . . .
C54 C 0.4922(13) -0.0892(10) 0.0966(8) 0.111(4) Uani 1 1 d D U . . .
H54A H 0.570985 -0.045407 0.105589 0.133 Uiso 1 1 calc R U . . .
H54B H 0.487969 -0.130997 0.055253 0.133 Uiso 1 1 calc R U . . .
C55 C 0.3996(16) -0.0496(12) 0.0847(10) 0.149(6) Uani 1 1 d D U . . .
H55A H 0.320907 -0.092298 0.075068 0.223 Uiso 1 1 calc R U . . .
H55B H 0.406971 -0.022509 0.046043 0.223 Uiso 1 1 calc R U . . .
H55C H 0.405087 -0.005914 0.124367 0.223 Uiso 1 1 calc R U . . .
C56 C 0.7558(13) -0.1782(12) 0.0292(7) 0.115(4) Uani 1 1 d . U . . .
H56A H 0.812343 -0.120169 0.042098 0.138 Uiso 1 1 calc R U . . .
H56B H 0.803812 -0.218951 0.016144 0.138 Uiso 1 1 calc R U . . .
C57 C 0.6684(14) -0.1804(12) -0.0281(7) 0.127(4) Uani 1 1 d . U . . .
H57A H 0.592937 -0.173473 -0.014644 0.191 Uiso 1 1 calc R U . . .
H57B H 0.651810 -0.235449 -0.059446 0.191 Uiso 1 1 calc R U . . .
H57C H 0.699480 -0.133682 -0.049973 0.191 Uiso 1 1 calc R U . . .
C58 C 1.0117(15) -0.2186(11) 0.1821(10) 0.135(5) Uani 1 1 d . U . . .
H58A H 1.014017 -0.230267 0.227880 0.162 Uiso 1 1 calc R U . . .
H58B H 1.051324 -0.157015 0.186899 0.162 Uiso 1 1 calc R U . . .
C59 C 1.0831(18) -0.2708(13) 0.1470(11) 0.172(7) Uani 1 1 d . U . . .
H59A H 1.037129 -0.331144 0.134786 0.258 Uiso 1 1 calc R U . . .
H59B H 1.161434 -0.264991 0.176989 0.258 Uiso 1 1 calc R U . . .
H59C H 1.097559 -0.250214 0.106305 0.258 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O4 2.159(5) . ?
Ho1 O2 2.162(5) . ?
Ho1 O7 2.258(6) . ?
Ho1 O5 2.293(6) . ?
Ho1 O6 2.302(5) . ?
Ho1 O1 2.515(5) . ?
Ho1 O3 2.713(5) . ?
Co1 C43 2.064(9) . ?
Co1 C47 2.065(10) . ?
Co1 C46 2.065(10) . ?
Co1 C44 2.066(8) . ?
Co1 C45 2.093(9) . ?
Co1 P3 2.159(2) . ?
Co1 P2 2.162(2) . ?
Co1 P1 2.163(2) . ?
O1 C8 1.388(9) . ?
O1 C11 1.437(9) . ?
O2 C19 1.295(9) . ?
O3 C29 1.391(8) . ?
O3 C32 1.435(10) . ?
O4 C40 1.280(9) . ?
O5 P1 1.502(5) . ?
O6 P2 1.495(5) . ?
O7 P3 1.513(5) . ?
O8 C48 1.406(12) . ?
O8 P1 1.599(7) . ?
O9 C50 1.444(12) . ?
O9 P1 1.574(7) . ?
O10 C52 1.422(11) . ?
O10 P2 1.591(6) . ?
O11 C54 1.422(14) . ?
O11 P2 1.592(7) . ?
O12 C56 1.423(13) . ?
O12 P3 1.584(7) . ?
O13 C58 1.353(17) . ?
O13 P3 1.588(7) . ?
S1 C41 1.763(9) . ?
S1 C7 1.766(8) . ?
S2 C9 1.781(8) . ?
S2 C18 1.789(8) . ?
S3 C28 1.766(9) . ?
S3 C20 1.769(9) . ?
S4 C39 1.771(10) . ?
S4 C30 1.780(10) . ?
C1 C4 1.513(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.544(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.523(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.540(11) . ?
C5 C10 1.369(11) . ?
C5 C6 1.403(11) . ?
C6 C7 1.390(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(11) . ?
C8 C9 1.400(11) . ?
C9 C10 1.384(11) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.549(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.448(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.476(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.520(13) . ?
C16 C17 1.353(12) . ?
C16 C21 1.408(13) . ?
C17 C18 1.391(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(12) . ?
C19 C20 1.426(11) . ?
C20 C21 1.380(12) . ?
C21 H21 0.9300 . ?
C22 C25 1.490(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.463(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.609(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.551(13) . ?
C26 C27 1.354(13) . ?
C26 C31 1.368(13) . ?
C27 C28 1.383(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(12) . ?
C29 C30 1.348(12) . ?
C30 C31 1.417(12) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.491(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.377(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.519(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.550(14) . ?
C37 C38 1.381(14) . ?
C37 C42 1.385(13) . ?
C38 C39 1.345(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.424(11) . ?
C40 C41 1.415(12) . ?
C41 C42 1.407(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.365(14) . ?
C43 C47 1.404(14) . ?
C43 H43 0.9800 . ?
C44 C45 1.407(14) . ?
C44 H44 0.9800 . ?
C45 C46 1.418(14) . ?
C45 H45 0.9800 . ?
C46 C47 1.382(14) . ?
C46 H46 0.9800 . ?
C47 H47 0.9800 . ?
C48 C49 1.465(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.498(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.514(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.347(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.379(18) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.47(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho1 O2 103.3(2) . . ?
O4 Ho1 O7 111.6(2) . . ?
O2 Ho1 O7 121.9(2) . . ?
O4 Ho1 O5 160.1(2) . . ?
O2 Ho1 O5 84.5(2) . . ?
O7 Ho1 O5 78.0(2) . . ?
O4 Ho1 O6 86.9(2) . . ?
O2 Ho1 O6 149.4(2) . . ?
O7 Ho1 O6 78.7(2) . . ?
O5 Ho1 O6 77.8(2) . . ?
O4 Ho1 O1 82.51(19) . . ?
O2 Ho1 O1 78.30(19) . . ?
O7 Ho1 O1 148.90(17) . . ?
O5 Ho1 O1 81.2(2) . . ?
O6 Ho1 O1 74.51(19) . . ?
O4 Ho1 O3 77.64(18) . . ?
O2 Ho1 O3 78.42(18) . . ?
O7 Ho1 O3 66.22(17) . . ?
O5 Ho1 O3 122.1(2) . . ?
O6 Ho1 O3 132.16(19) . . ?
O1 Ho1 O3 144.84(15) . . ?
C43 Co1 C47 39.8(4) . . ?
C43 Co1 C46 66.2(4) . . ?
C47 Co1 C46 39.1(4) . . ?
C43 Co1 C44 38.6(4) . . ?
C47 Co1 C44 65.8(4) . . ?
C46 Co1 C44 66.4(4) . . ?
C43 Co1 C45 65.8(4) . . ?
C47 Co1 C45 66.1(4) . . ?
C46 Co1 C45 39.9(4) . . ?
C44 Co1 C45 39.5(4) . . ?
C43 Co1 P3 122.2(3) . . ?
C47 Co1 P3 92.5(3) . . ?
C46 Co1 P3 98.2(3) . . ?
C44 Co1 P3 158.2(3) . . ?
C45 Co1 P3 134.3(3) . . ?
C43 Co1 P2 91.5(3) . . ?
C47 Co1 P2 119.9(3) . . ?
C46 Co1 P2 157.3(3) . . ?
C44 Co1 P2 99.3(3) . . ?
C45 Co1 P2 135.7(3) . . ?
P3 Co1 P2 89.97(9) . . ?
C43 Co1 P1 144.7(3) . . ?
C47 Co1 P1 148.6(3) . . ?
C46 Co1 P1 109.5(3) . . ?
C44 Co1 P1 106.4(3) . . ?
C45 Co1 P1 88.4(3) . . ?
P3 Co1 P1 93.01(9) . . ?
P2 Co1 P1 91.01(9) . . ?
C8 O1 C11 111.9(6) . . ?
C8 O1 Ho1 120.5(4) . . ?
C11 O1 Ho1 127.6(5) . . ?
C19 O2 Ho1 170.6(5) . . ?
C29 O3 C32 113.5(6) . . ?
C29 O3 Ho1 112.2(4) . . ?
C32 O3 Ho1 134.3(4) . . ?
C40 O4 Ho1 175.9(6) . . ?
P1 O5 Ho1 135.6(4) . . ?
P2 O6 Ho1 138.5(3) . . ?
P3 O7 Ho1 139.0(3) . . ?
C48 O8 P1 123.1(6) . . ?
C50 O9 P1 124.1(6) . . ?
C52 O10 P2 120.2(6) . . ?
C54 O11 P2 124.4(8) . . ?
C56 O12 P3 122.1(7) . . ?
C58 O13 P3 125.4(9) . . ?
O5 P1 O9 108.4(4) . . ?
O5 P1 O8 107.7(3) . . ?
O9 P1 O8 103.5(4) . . ?
O5 P1 Co1 121.5(3) . . ?
O9 P1 Co1 107.0(3) . . ?
O8 P1 Co1 107.4(3) . . ?
O6 P2 O10 110.6(4) . . ?
O6 P2 O11 107.7(3) . . ?
O10 P2 O11 100.6(4) . . ?
O6 P2 Co1 118.9(2) . . ?
O10 P2 Co1 104.5(2) . . ?
O11 P2 Co1 113.0(3) . . ?
O7 P3 O12 109.0(4) . . ?
O7 P3 O13 108.4(4) . . ?
O12 P3 O13 99.9(4) . . ?
O7 P3 Co1 118.0(3) . . ?
O12 P3 Co1 107.4(2) . . ?
O13 P3 Co1 112.7(3) . . ?
C41 S1 C7 96.9(4) . . ?
C9 S2 C18 103.5(4) . . ?
C28 S3 C20 96.5(4) . . ?
C39 S4 C30 99.7(4) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 108.0(8) . . ?
C1 C4 C5 110.0(7) . . ?
C3 C4 C5 109.5(8) . . ?
C1 C4 C2 109.1(8) . . ?
C3 C4 C2 109.6(8) . . ?
C5 C4 C2 110.7(7) . . ?
C10 C5 C6 116.7(7) . . ?
C10 C5 C4 124.5(8) . . ?
C6 C5 C4 118.4(7) . . ?
C7 C6 C5 123.0(8) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C6 117.8(8) . . ?
C8 C7 S1 122.5(6) . . ?
C6 C7 S1 119.8(6) . . ?
C7 C8 O1 119.4(7) . . ?
C7 C8 C9 120.6(7) . . ?
O1 C8 C9 119.8(7) . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 S2 120.8(6) . . ?
C8 C9 S2 119.9(6) . . ?
C5 C10 C9 122.5(8) . . ?
C5 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 110.5(10) . . ?
C13 C15 C16 112.2(9) . . ?
C14 C15 C16 111.0(9) . . ?
C13 C15 C12 106.2(10) . . ?
C14 C15 C12 106.7(11) . . ?
C16 C15 C12 110.0(9) . . ?
C17 C16 C21 116.3(9) . . ?
C17 C16 C15 125.7(10) . . ?
C21 C16 C15 117.9(9) . . ?
C16 C17 C18 123.2(9) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 122.5(8) . . ?
C17 C18 S2 118.4(7) . . ?
C19 C18 S2 118.9(6) . . ?
O2 C19 C18 124.9(7) . . ?
O2 C19 C20 121.3(8) . . ?
C18 C19 C20 113.7(8) . . ?
C21 C20 C19 122.7(8) . . ?
C21 C20 S3 119.0(7) . . ?
C19 C20 S3 118.2(7) . . ?
C20 C21 C16 121.5(9) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C22 123.5(12) . . ?
C23 C25 C26 111.0(11) . . ?
C22 C25 C26 112.3(10) . . ?
C23 C25 C24 97.0(12) . . ?
C22 C25 C24 104.9(10) . . ?
C26 C25 C24 105.0(10) . . ?
C27 C26 C31 118.1(9) . . ?
C27 C26 C25 120.5(10) . . ?
C31 C26 C25 121.2(10) . . ?
C26 C27 C28 122.5(9) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.4(8) . . ?
C27 C28 S3 121.2(8) . . ?
C29 C28 S3 120.3(6) . . ?
C30 C29 O3 120.1(8) . . ?
C30 C29 C28 120.8(7) . . ?
O3 C29 C28 118.7(7) . . ?
C29 C30 C31 118.6(9) . . ?
C29 C30 S4 121.2(6) . . ?
C31 C30 S4 120.1(7) . . ?
C26 C31 C30 121.4(9) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C33 108.7(13) . . ?
C34 C36 C35 103.3(12) . . ?
C33 C36 C35 109.6(11) . . ?
C34 C36 C37 112.7(11) . . ?
C33 C36 C37 106.1(10) . . ?
C35 C36 C37 116.2(11) . . ?
C38 C37 C42 117.9(9) . . ?
C38 C37 C36 120.7(9) . . ?
C42 C37 C36 121.3(10) . . ?
C39 C38 C37 122.7(9) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 122.4(9) . . ?
C38 C39 S4 119.6(7) . . ?
C40 C39 S4 118.0(7) . . ?
O4 C40 C41 122.3(7) . . ?
O4 C40 C39 123.2(8) . . ?
C41 C40 C39 114.5(7) . . ?
C42 C41 C40 122.3(8) . . ?
C42 C41 S1 118.2(7) . . ?
C40 C41 S1 119.5(6) . . ?
C37 C42 C41 120.0(9) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C47 108.2(10) . . ?
C44 C43 Co1 70.8(5) . . ?
C47 C43 Co1 70.2(5) . . ?
C44 C43 H43 125.9 . . ?
C47 C43 H43 125.9 . . ?
Co1 C43 H43 125.9 . . ?
C43 C44 C45 109.2(10) . . ?
C43 C44 Co1 70.6(5) . . ?
C45 C44 Co1 71.2(5) . . ?
C43 C44 H44 125.4 . . ?
C45 C44 H44 125.4 . . ?
Co1 C44 H44 125.4 . . ?
C44 C45 C46 106.3(10) . . ?
C44 C45 Co1 69.2(5) . . ?
C46 C45 Co1 69.0(5) . . ?
C44 C45 H45 126.8 . . ?
C46 C45 H45 126.8 . . ?
Co1 C45 H45 126.8 . . ?
C47 C46 C45 108.1(10) . . ?
C47 C46 Co1 70.4(6) . . ?
C45 C46 Co1 71.1(6) . . ?
C47 C46 H46 125.9 . . ?
C45 C46 H46 125.9 . . ?
Co1 C46 H46 125.9 . . ?
C46 C47 C43 108.1(10) . . ?
C46 C47 Co1 70.5(6) . . ?
C43 C47 Co1 70.1(6) . . ?
C46 C47 H47 125.9 . . ?
C43 C47 H47 125.9 . . ?
Co1 C47 H47 125.9 . . ?
O8 C48 C49 111.9(9) . . ?
O8 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O8 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 109.3(9) . . ?
O9 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
O9 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 C53 107.9(9) . . ?
O10 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O10 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 O11 115.6(13) . . ?
C55 C54 H54A 108.4 . . ?
O11 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
O11 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 O12 117.8(11) . . ?
C57 C56 H56A 107.9 . . ?
O12 C56 H56A 107.9 . . ?
C57 C56 H56B 107.9 . . ?
O12 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 C59 113.6(16) . . ?
O13 C58 H58A 108.8 . . ?
C59 C58 H58A 108.8 . . ?
O13 C58 H58B 108.8 . . ?
C59 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         1.471
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.143

