#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117287.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117287
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C112 H222 Co8 Er8 N4 O73 P8'
_chemical_formula_weight         4850.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.5392(15)
_cell_length_b                   20.4949(8)
_cell_length_c                   25.0246(10)
_cell_measurement_temperature    100(2)
_cell_volume                     17892.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.6095
_exptl_absorpt_correction_T_min  0.1245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       needle
_exptl_crystal_F_000             9544
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.298
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         15776
_refine_ls_number_restraints     2235
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+355.7729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                10147
_reflns_number_total             15776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_020.cif
_cod_data_source_block           coerm
_cod_database_code               4117287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.559366(15) 1.66418(2) 0.83558(2) 0.04428(16) Uani 1 1 d U . .
Er2 Er 0.632590(16) 1.53553(3) 0.88805(2) 0.05863(19) Uani 1 1 d U . .
Er3 Er 0.649788(18) 1.29145(3) 0.81921(3) 0.05889(19) Uani 1 1 d DU . .
Er4 Er 0.58370(14) 1.1636(2) 0.77791(19) 0.0517(6) Uani 0.411(5) 1 d PDU . 1
O34 O 0.5935(5) 1.2703(11) 0.7629(13) 0.046(2) Uani 0.411(5) 1 d PDU . 1
H34D H 0.5910 1.2845 0.7241 0.056 Uiso 0.411(5) 1 calc PR . 1
C81 C 0.6366(6) 1.1267(8) 0.8494(7) 0.086(3) Uani 0.411(5) 1 d PDU . 1
C90 C 0.6739(6) 1.0972(11) 0.8760(9) 0.097(4) Uani 0.411(5) 1 d PDU . 1
O22 O 0.6352(8) 1.1895(9) 0.8474(12) 0.073(2) Uani 0.411(5) 1 d PDU . 1
O38 O 0.6091(5) 1.0876(11) 0.8309(10) 0.088(3) Uani 0.411(5) 1 d PDU . 1
C88 C 0.6679(8) 1.0290(12) 0.8978(14) 0.115(6) Uani 0.411(5) 1 d PDU . 1
H88A H 0.6478 1.0307 0.9198 0.172 Uiso 0.411(5) 1 calc PR . 1
H88B H 0.6918 1.0136 0.9204 0.172 Uiso 0.411(5) 1 calc PR . 1
H88C H 0.6601 0.9990 0.8672 0.172 Uiso 0.411(5) 1 calc PR . 1
C85 C 0.7008(7) 1.0911(18) 0.8367(12) 0.114(7) Uani 0.411(5) 1 d PDU . 1
H85A H 0.7028 1.1333 0.8189 0.172 Uiso 0.411(5) 1 calc PR . 1
H85B H 0.6910 1.0583 0.8091 0.172 Uiso 0.411(5) 1 calc PR . 1
H85C H 0.7262 1.0779 0.8563 0.172 Uiso 0.411(5) 1 calc PR . 1
C91 C 0.6929(9) 1.1386(17) 0.9239(12) 0.108(6) Uani 0.411(5) 1 d PDU . 1
H91A H 0.7043 1.1774 0.9105 0.162 Uiso 0.411(5) 1 calc PR . 1
H91B H 0.7129 1.1131 0.9471 0.162 Uiso 0.411(5) 1 calc PR . 1
H91C H 0.6736 1.1520 0.9450 0.162 Uiso 0.411(5) 1 calc PR . 1
Er4' Er 0.57276(10) 1.15799(15) 0.76153(15) 0.0517(6) Uani 0.589(5) 1 d PU . 2
O34' O 0.5874(5) 1.2724(9) 0.7664(10) 0.0448(18) Uani 0.589(5) 1 d PU . 2
H34E H 0.5843 1.2925 0.7294 0.054 Uiso 0.589(5) 1 calc PR . 2
C81' C 0.6541(5) 1.1657(9) 0.8700(9) 0.085(2) Uani 0.589(5) 1 d PDU . 2
O22' O 0.6241(5) 1.1781(9) 0.8335(8) 0.071(2) Uani 0.589(5) 1 d PDU . 2
O38' O 0.6800(5) 1.2101(8) 0.8815(8) 0.085(3) Uani 0.589(5) 1 d PDU . 2
C90' C 0.6660(5) 1.0999(9) 0.8924(8) 0.100(3) Uani 0.589(5) 1 d PDU . 2
C91' C 0.6319(8) 1.0537(11) 0.8800(12) 0.117(5) Uani 0.589(5) 1 d PDU . 2
H91D H 0.6402 1.0095 0.8917 0.176 Uiso 0.589(5) 1 calc PR . 2
H91E H 0.6216 1.0538 0.8408 0.176 Uiso 0.589(5) 1 calc PR . 2
H91F H 0.6120 1.0682 0.8996 0.176 Uiso 0.589(5) 1 calc PR . 2
C85' C 0.6974(8) 1.0739(14) 0.8653(12) 0.126(6) Uani 0.589(5) 1 d PDU . 2
H85D H 0.7029 1.0285 0.8765 0.190 Uiso 0.589(5) 1 calc PR . 2
H85E H 0.7205 1.1004 0.8761 0.190 Uiso 0.589(5) 1 calc PR . 2
H85F H 0.6890 1.0758 0.8257 0.190 Uiso 0.589(5) 1 calc PR . 2
C88' C 0.6800(9) 1.1009(14) 0.9529(9) 0.133(7) Uani 0.589(5) 1 d PDU . 2
H88D H 0.6887 1.0571 0.9654 0.199 Uiso 0.589(5) 1 calc PR . 2
H88E H 0.6591 1.1144 0.9709 0.199 Uiso 0.589(5) 1 calc PR . 2
H88F H 0.7014 1.1317 0.9619 0.199 Uiso 0.589(5) 1 calc PR . 2
Co1 Co 0.56177(4) 1.51280(7) 0.77387(6) 0.0407(3) Uani 1 1 d U . .
Co2 Co 0.5000 1.78461(11) 0.7500 0.0581(7) Uani 1 2 d SU . .
Co3 Co 0.55162(5) 1.31121(8) 0.80971(7) 0.0491(4) Uani 1 1 d DU . .
Co4 Co 0.70896(5) 1.41475(12) 0.90714(8) 0.0753(6) Uani 1 1 d U . .
Co5 Co 0.5000 1.03944(12) 0.7500 0.0820(9) Uani 1 2 d SU . .
P1 P 0.54246(9) 1.66236(14) 0.71145(13) 0.0420(6) Uani 1 1 d U . .
P2 P 0.65585(9) 1.46237(17) 0.79367(13) 0.0512(7) Uani 1 1 d U . .
P3 P 0.6248(8) 1.3687(15) 0.9125(12) 0.0577(12) Uani 0.50 1 d PU . 1
P3' P 0.6214(8) 1.3627(15) 0.9083(12) 0.0577(12) Uani 0.50 1 d PU . 2
P4 P 0.5043(4) 1.1650(8) 0.8199(6) 0.051(2) Uani 0.411(5) 1 d PDU . 1
O23 O 0.5350(7) 1.2169(13) 0.8171(12) 0.053(3) Uani 0.411(5) 1 d PDU . 1
O21 O 0.5209(8) 1.1055(12) 0.7948(10) 0.055(3) Uani 0.411(5) 1 d PDU . 1
O36 O 0.4638(6) 1.1814(14) 0.7892(10) 0.053(3) Uani 0.411(5) 1 d PDU . 1
C55 C 0.5005(6) 1.1486(12) 0.8901(14) 0.061(3) Uani 0.411(5) 1 d PDU . 1
C56 C 0.4717(10) 1.0935(17) 0.8903(14) 0.066(4) Uani 0.411(5) 1 d PDU . 1
H56A H 0.4697 1.0832 0.9279 0.099 Uiso 0.411(5) 1 calc PR . 1
H56B H 0.4803 1.0548 0.8730 0.099 Uiso 0.411(5) 1 calc PR . 1
H56C H 0.4466 1.1072 0.8700 0.099 Uiso 0.411(5) 1 calc PR . 1
C57 C 0.5398(10) 1.1296(18) 0.9214(12) 0.075(4) Uani 0.411(5) 1 d PDU . 1
H57A H 0.5382 1.1196 0.9592 0.113 Uiso 0.411(5) 1 calc PR . 1
H57B H 0.5577 1.1658 0.9208 0.113 Uiso 0.411(5) 1 calc PR . 1
H57C H 0.5490 1.0911 0.9045 0.113 Uiso 0.411(5) 1 calc PR . 1
C80 C 0.4862(10) 1.2107(17) 0.9136(11) 0.065(4) Uani 0.411(5) 1 d PDU . 1
H80A H 0.4840 1.2030 0.9515 0.097 Uiso 0.411(5) 1 calc PR . 1
H80B H 0.4611 1.2226 0.8922 0.097 Uiso 0.411(5) 1 calc PR . 1
H80C H 0.5044 1.2462 0.9120 0.097 Uiso 0.411(5) 1 calc PR . 1
P4' P 0.5151(3) 1.1618(5) 0.8358(4) 0.0530(19) Uani 0.589(5) 1 d PDU . 2
O23' O 0.5455(5) 1.2140(9) 0.8313(8) 0.053(3) Uani 0.589(5) 1 d PU . 2
O21' O 0.5316(5) 1.1017(9) 0.8112(7) 0.055(3) Uani 0.589(5) 1 d PU . 2
O36' O 0.4755(5) 1.1810(8) 0.8070(6) 0.048(3) Uani 0.589(5) 1 d PU . 2
C55' C 0.5141(5) 1.1444(9) 0.9061(10) 0.062(3) Uani 0.589(5) 1 d PDU . 2
C80' C 0.5029(7) 1.2069(11) 0.9332(8) 0.065(4) Uani 0.589(5) 1 d PDU . 2
H80D H 0.5017 1.1978 0.9713 0.097 Uiso 0.589(5) 1 calc PR . 2
H80E H 0.4777 1.2219 0.9140 0.097 Uiso 0.589(5) 1 calc PR . 2
H80F H 0.5220 1.2409 0.9317 0.097 Uiso 0.589(5) 1 calc PR . 2
C57' C 0.5539(6) 1.1204(12) 0.9347(9) 0.075(4) Uani 0.589(5) 1 d PDU . 2
H57D H 0.5535 1.1108 0.9729 0.113 Uiso 0.589(5) 1 calc PR . 2
H57E H 0.5730 1.1543 0.9327 0.113 Uiso 0.589(5) 1 calc PR . 2
H57F H 0.5606 1.0807 0.9167 0.113 Uiso 0.589(5) 1 calc PR . 2
C56' C 0.4839(7) 1.0909(12) 0.9085(9) 0.066(4) Uani 0.589(5) 1 d PDU . 2
H56D H 0.4828 1.0816 0.9466 0.099 Uiso 0.589(5) 1 calc PR . 2
H56E H 0.4909 1.0511 0.8910 0.099 Uiso 0.589(5) 1 calc PR . 2
H56F H 0.4587 1.1060 0.8895 0.099 Uiso 0.589(5) 1 calc PR . 2
O2 O 0.5601(2) 1.6098(3) 0.7519(3) 0.0412(14) Uani 1 1 d U . .
O3 O 0.5683(2) 1.5527(4) 0.8508(3) 0.0433(13) Uani 1 1 d U . .
H3D H 0.5504 1.5336 0.8731 0.052 Uiso 1 1 calc R . .
O4 O 0.5432(2) 1.7226(4) 0.7487(3) 0.0490(15) Uani 1 1 d U . .
O5 O 0.6210(2) 1.5063(4) 0.7944(3) 0.0500(15) Uani 1 1 d U . .
O6 O 0.5026(2) 1.6469(3) 0.6806(3) 0.0403(15) Uani 1 1 d U . .
O7 O 0.6127(2) 1.4375(4) 0.9043(3) 0.0572(15) Uani 1 1 d U . .
O9 O 0.6464(2) 1.3912(4) 0.7846(3) 0.0496(15) Uani 1 1 d U . .
O10 O 0.5640(2) 1.6557(4) 0.9260(3) 0.061(2) Uani 1 1 d DU . .
O46 O 0.5999(2) 1.3211(4) 0.8658(3) 0.0568(15) Uani 1 1 d U . .
O45 O 0.6807(2) 1.4761(4) 0.8496(3) 0.0593(16) Uani 1 1 d U . .
O20 O 0.5713(9) 1.0580(14) 0.7252(14) 0.090(4) Uani 0.411(5) 1 d PU . 1
O20' O 0.5875(6) 1.0586(10) 0.7523(10) 0.093(4) Uani 0.589(5) 1 d PU . 2
O24 O 0.5381(18) 0.9902(17) 0.724(3) 0.095(4) Uani 0.411(5) 1 d PU . 1
O24' O 0.5381(12) 0.9752(11) 0.7324(17) 0.095(4) Uani 0.589(5) 1 d PU . 2
C21 C 0.5723(4) 1.6760(6) 0.6615(5) 0.058(3) Uani 1 1 d U . .
O13 O 0.5548(4) 1.7674(5) 0.8594(4) 0.088(3) Uani 1 1 d U . .
C24 C 0.6814(4) 1.4903(7) 0.7416(6) 0.067(3) Uani 1 1 d U . .
O14 O 0.6685(12) 1.357(2) 0.9083(19) 0.060(2) Uani 0.411(5) 1 d PU . 1
O14' O 0.6633(8) 1.3489(16) 0.9026(13) 0.059(2) Uani 0.589(5) 1 d PU . 2
O16 O 0.7140(3) 1.3030(6) 0.8337(5) 0.095(2) Uani 1 1 d DU . .
C27 C 0.5286(4) 1.6348(9) 1.0127(6) 0.085(4) Uani 1 1 d U . .
H27A H 0.5213 1.6318 1.0485 0.128 Uiso 1 1 calc R . .
H27B H 0.5121 1.6062 0.9869 0.128 Uiso 1 1 calc R . .
H27C H 0.5256 1.6800 0.9997 0.128 Uiso 1 1 calc R . .
O11 O 0.6102(2) 1.5832(5) 0.9569(3) 0.068(2) Uani 1 1 d DU . .
C29 C 0.5473(5) 1.8703(7) 0.9032(7) 0.086(3) Uani 1 1 d U . .
O17 O 0.7516(3) 1.3732(6) 0.8820(5) 0.085(3) Uani 1 1 d DU . .
C34 C 0.6557(4) 1.4817(8) 0.6865(6) 0.079(4) Uani 1 1 d U . .
H34A H 0.6694 1.4953 0.6579 0.119 Uiso 1 1 calc R . .
H34B H 0.6326 1.5086 0.6846 0.119 Uiso 1 1 calc R . .
H34C H 0.6483 1.4358 0.6813 0.119 Uiso 1 1 calc R . .
O19 O 0.6651(3) 1.2396(5) 0.7465(4) 0.072(2) Uani 1 1 d U . .
O18 O 0.6159(9) 1.167(2) 0.7078(14) 0.067(3) Uani 0.411(5) 1 d PU . 1
O18' O 0.6270(6) 1.1623(13) 0.7213(10) 0.067(3) Uani 0.589(5) 1 d PU . 2
C38 C 0.5560(4) 1.7323(6) 0.6250(6) 0.068(3) Uani 1 1 d U . .
H38A H 0.5723 1.7404 0.5983 0.102 Uiso 1 1 calc R . .
H38B H 0.5552 1.7715 0.6472 0.102 Uiso 1 1 calc R . .
H38C H 0.5301 1.7214 0.6061 0.102 Uiso 1 1 calc R . .
O15 O 0.7358(3) 1.4705(6) 0.9682(4) 0.094(3) Uani 1 1 d DU . .
C47 C 0.5718(4) 1.6114(6) 0.6284(5) 0.066(3) Uani 1 1 d U . .
H47A H 0.5883 1.6162 0.6014 0.099 Uiso 1 1 calc R . .
H47B H 0.5455 1.6020 0.6098 0.099 Uiso 1 1 calc R . .
H47C H 0.5813 1.5755 0.6531 0.099 Uiso 1 1 calc R . .
C46 C 0.5747(6) 1.9180(8) 0.8864(8) 0.117(5) Uani 1 1 d U . .
H46A H 0.5830 1.9492 0.9160 0.176 Uiso 1 1 calc R . .
H46B H 0.5619 1.9415 0.8538 0.176 Uiso 1 1 calc R . .
H46C H 0.5970 1.8946 0.8784 0.176 Uiso 1 1 calc R . .
O12 O 0.514(3) 1.844(3) 0.812(3) 0.074(5) Uani 0.411(5) 1 d PU . 1
O12' O 0.5125(19) 1.8346(19) 0.816(2) 0.073(4) Uani 0.589(5) 1 d PU . 2
C53 C 0.5815(3) 1.6179(6) 0.9636(5) 0.065(2) Uani 1 1 d DU . .
C54 C 0.6254(5) 1.2662(7) 0.9829(7) 0.103(5) Uani 1 1 d DU . .
H54B H 0.6290 1.2496 0.9484 0.123 Uiso 1 1 d R . .
H54C H 0.6494 1.2614 1.0082 0.123 Uiso 1 1 d R . .
H54A H 0.6065 1.2400 0.9953 0.123 Uiso 1 1 d R . .
C58 C 0.6423(4) 1.3763(8) 1.0200(5) 0.091(4) Uani 1 1 d DU . .
H58A H 0.6399 1.3604 1.0562 0.136 Uiso 1 1 calc R . .
H58B H 0.6351 1.4224 1.0166 0.136 Uiso 1 1 calc R . .
H58C H 0.6688 1.3712 1.0152 0.136 Uiso 1 1 calc R . .
C59 C 0.7467(4) 1.3244(8) 0.8518(6) 0.093(3) Uani 1 1 d DU . .
C60 C 0.6162(3) 1.3374(7) 0.9773(5) 0.083(3) Uani 1 1 d DU . .
C61 C 0.5095(6) 1.9053(9) 0.9089(8) 0.117(5) Uani 1 1 d U . .
H61A H 0.5147 1.9365 0.9391 0.176 Uiso 1 1 calc R . .
H61B H 0.4908 1.8730 0.9162 0.176 Uiso 1 1 calc R . .
H61C H 0.4992 1.9286 0.8751 0.176 Uiso 1 1 calc R . .
C62 C 0.5747(4) 1.3482(9) 0.9797(6) 0.091(4) Uani 1 1 d DU . .
H62A H 0.5690 1.3282 1.0129 0.136 Uiso 1 1 calc R . .
H62B H 0.5585 1.3284 0.9478 0.136 Uiso 1 1 calc R . .
H62C H 0.5694 1.3952 0.9801 0.136 Uiso 1 1 calc R . .
C63 C 0.6499(4) 1.1996(7) 0.7105(6) 0.068(2) Uani 1 1 d U . .
C71 C 0.5363(6) 1.8209(7) 0.8563(7) 0.076(3) Uani 1 1 d U . .
C74 C 0.5635(6) 1.8369(8) 0.9542(7) 0.100(4) Uani 1 1 d U . .
H74A H 0.5705 1.8691 0.9833 0.150 Uiso 1 1 calc R . .
H74B H 0.5865 1.8126 0.9496 0.150 Uiso 1 1 calc R . .
H74C H 0.5446 1.8065 0.9638 0.150 Uiso 1 1 calc R . .
C82 C 0.7010(4) 1.1404(8) 0.6785(7) 0.084(4) Uani 1 1 d U . .
H82A H 0.7196 1.1584 0.7090 0.125 Uiso 1 1 calc R . .
H82B H 0.7138 1.1315 0.6479 0.125 Uiso 1 1 calc R . .
H82C H 0.6903 1.0998 0.6900 0.125 Uiso 1 1 calc R . .
C87 C 0.6388(5) 1.1637(8) 0.6141(7) 0.085(4) Uani 1 1 d U . .
H87A H 0.6183 1.1958 0.6038 0.128 Uiso 1 1 calc R . .
H87B H 0.6280 1.1231 0.6254 0.128 Uiso 1 1 calc R . .
H87C H 0.6510 1.1550 0.5828 0.128 Uiso 1 1 calc R . .
C48 C 0.6389(5) 0.9698(9) 0.7477(9) 0.142(6) Uani 1 1 d DU . .
H48A H 0.6580 0.9406 0.7370 0.213 Uiso 1 1 calc R . .
H48B H 0.6387 0.9640 0.7866 0.213 Uiso 1 1 calc R . .
H48C H 0.6454 1.0151 0.7410 0.213 Uiso 1 1 calc R . .
C92 C 0.7171(4) 1.4482(7) 0.7438(6) 0.074(4) Uani 1 1 d U . .
H92A H 0.7307 1.4621 0.7152 0.111 Uiso 1 1 calc R . .
H92B H 0.7095 1.4024 0.7381 0.111 Uiso 1 1 calc R . .
H92C H 0.7339 1.4531 0.7794 0.111 Uiso 1 1 calc R . .
C93 C 0.5806(5) 1.5547(9) 1.0482(6) 0.092(4) Uani 1 1 d U . .
H93A H 0.5713 1.5553 1.0827 0.138 Uiso 1 1 calc R . .
H93B H 0.6086 1.5520 1.0557 0.138 Uiso 1 1 calc R . .
H93C H 0.5699 1.5166 1.0268 0.138 Uiso 1 1 calc R . .
C95 C 0.6856(4) 1.2548(7) 0.6467(6) 0.080(4) Uani 1 1 d U . .
H95A H 0.7046 1.2699 0.6780 0.119 Uiso 1 1 calc R . .
H95B H 0.6652 1.2875 0.6379 0.119 Uiso 1 1 calc R . .
H95C H 0.6980 1.2487 0.6153 0.119 Uiso 1 1 calc R . .
C97 C 0.6684(4) 1.1901(7) 0.6609(6) 0.070(3) Uani 1 1 d U . .
C100 C 0.5683(4) 1.6149(8) 1.0174(6) 0.074(3) Uani 1 1 d U . .
C103 C 0.6130(4) 1.6906(9) 0.6913(7) 0.085(4) Uani 1 1 d U . .
H10A H 0.6295 1.6976 0.6646 0.127 Uiso 1 1 calc R . .
H10B H 0.6227 1.6537 0.7148 0.127 Uiso 1 1 calc R . .
H10C H 0.6129 1.7300 0.7135 0.127 Uiso 1 1 calc R . .
C50 C 0.5713(5) 1.0009(6) 0.7313(7) 0.096(3) Uani 1 1 d DU . .
C146 C 0.6934(5) 1.5620(8) 0.7525(7) 0.090(4) Uani 1 1 d U . .
H14A H 0.7074 1.5770 0.7245 0.135 Uiso 1 1 calc R . .
H14B H 0.7100 1.5657 0.7884 0.135 Uiso 1 1 calc R . .
H14C H 0.6705 1.5890 0.7514 0.135 Uiso 1 1 calc R . .
C150 C 0.5929(5) 1.6735(9) 1.0512(7) 0.100(5) Uani 1 1 d U . .
H15A H 0.5867 1.6761 1.0877 0.150 Uiso 1 1 calc R . .
H15B H 0.5864 1.7149 1.0321 0.150 Uiso 1 1 calc R . .
H15C H 0.6203 1.6648 1.0543 0.150 Uiso 1 1 calc R . .
O25 O 0.6199(6) 1.6586(14) 0.8478(15) 0.061(2) Uani 0.411(5) 1 d PDU . 1
O26 O 0.6800(6) 1.6313(14) 0.8786(12) 0.077(2) Uani 0.411(5) 1 d PDU . 1
C75 C 0.6550(6) 1.6763(11) 0.8627(15) 0.072(3) Uani 0.411(5) 1 d PDU . 1
C4 C 0.6671(7) 1.7457(12) 0.8672(10) 0.076(4) Uani 0.411(5) 1 d PDU . 1
C36 C 0.6457(11) 1.7827(18) 0.8179(14) 0.089(7) Uani 0.411(5) 1 d PDU . 1
H36A H 0.6523 1.7644 0.7847 0.134 Uiso 0.411(5) 1 calc PR . 1
H36B H 0.6530 1.8289 0.8210 0.134 Uiso 0.411(5) 1 calc PR . 1
H36C H 0.6181 1.7786 0.8163 0.134 Uiso 0.411(5) 1 calc PR . 1
C37 C 0.7094(9) 1.7525(19) 0.8693(15) 0.080(6) Uani 0.411(5) 1 d PDU . 1
H37A H 0.7159 1.7340 0.8361 0.120 Uiso 0.411(5) 1 calc PR . 1
H37B H 0.7234 1.7290 0.9010 0.120 Uiso 0.411(5) 1 calc PR . 1
H37C H 0.7165 1.7987 0.8720 0.120 Uiso 0.411(5) 1 calc PR . 1
C77 C 0.6567(10) 1.775(2) 0.9181(15) 0.080(6) Uani 0.411(5) 1 d PDU . 1
H77A H 0.6702 1.7510 0.9501 0.120 Uiso 0.411(5) 1 calc PR . 1
H77B H 0.6289 1.7710 0.9161 0.120 Uiso 0.411(5) 1 calc PR . 1
H77C H 0.6641 1.8208 0.9210 0.120 Uiso 0.411(5) 1 calc PR . 1
O25' O 0.6275(4) 1.6453(10) 0.8531(10) 0.060(2) Uani 0.589(5) 1 d PDU . 2
O26' O 0.6815(5) 1.6115(9) 0.8973(8) 0.077(2) Uani 0.589(5) 1 d PDU . 2
C75' C 0.6617(5) 1.6610(10) 0.8761(10) 0.072(2) Uani 0.589(5) 1 d PDU . 2
C4' C 0.6781(5) 1.7278(10) 0.8842(8) 0.076(3) Uani 0.589(5) 1 d PDU . 2
C77' C 0.6694(8) 1.7522(14) 0.9361(10) 0.089(6) Uani 0.589(5) 1 d PDU . 2
H77D H 0.6811 1.7952 0.9443 0.133 Uiso 0.589(5) 1 calc PR . 2
H77E H 0.6796 1.7217 0.9655 0.133 Uiso 0.589(5) 1 calc PR . 2
H77F H 0.6415 1.7557 0.9330 0.133 Uiso 0.589(5) 1 calc PR . 2
C37' C 0.7196(6) 1.7252(14) 0.8880(12) 0.094(6) Uani 0.589(5) 1 d PDU . 2
H37D H 0.7305 1.7688 0.8960 0.141 Uiso 0.589(5) 1 calc PR . 2
H37E H 0.7254 1.7097 0.8534 0.141 Uiso 0.589(5) 1 calc PR . 2
H37F H 0.7308 1.6951 0.9173 0.141 Uiso 0.589(5) 1 calc PR . 2
C36' C 0.6602(8) 1.7691(13) 0.8386(11) 0.096(5) Uani 0.589(5) 1 d PDU . 2
H36D H 0.6705 1.8135 0.8440 0.144 Uiso 0.589(5) 1 calc PR . 2
H36E H 0.6324 1.7700 0.8366 0.144 Uiso 0.589(5) 1 calc PR . 2
H36F H 0.6658 1.7513 0.8046 0.144 Uiso 0.589(5) 1 calc PR . 2
C127 C 0.7787(4) 1.2856(7) 0.8355(6) 0.099(3) Uani 0.411(5) 1 d PDU . 1
C39 C 0.8145(5) 1.3241(15) 0.8381(14) 0.107(6) Uani 0.411(5) 1 d PDU . 1
H39A H 0.8172 1.3368 0.8013 0.161 Uiso 0.411(5) 1 calc PR . 1
H39B H 0.8366 1.2975 0.8547 0.161 Uiso 0.411(5) 1 calc PR . 1
H39C H 0.8134 1.3633 0.8602 0.161 Uiso 0.411(5) 1 calc PR . 1
C2 C 0.7636(10) 1.2644(15) 0.7745(8) 0.116(6) Uani 0.411(5) 1 d PDU . 1
H2A H 0.7369 1.2500 0.7701 0.174 Uiso 0.411(5) 1 calc PR . 1
H2B H 0.7794 1.2285 0.7651 0.174 Uiso 0.411(5) 1 calc PR . 1
H2C H 0.7652 1.3015 0.7503 0.174 Uiso 0.411(5) 1 calc PR . 1
C3 C 0.7840(5) 1.2224(8) 0.8677(7) 0.114(4) Uani 0.411(5) 1 d PDU . 1
H3A H 0.8054 1.1977 0.8580 0.172 Uiso 0.411(5) 1 calc PR . 1
H3B H 0.7605 1.1964 0.8591 0.172 Uiso 0.411(5) 1 calc PR . 1
H3C H 0.7896 1.2323 0.9067 0.172 Uiso 0.411(5) 1 calc PR . 1
C227 C 0.7787(4) 1.2856(7) 0.8355(6) 0.099(3) Uani 0.589(5) 1 d PDU . 2
C2' C 0.7818(8) 1.2803(13) 0.7889(11) 0.120(5) Uani 0.589(5) 1 d PDU . 2
H2D H 0.7573 1.2658 0.7671 0.180 Uiso 0.589(5) 1 calc PR . 2
H2E H 0.8017 1.2481 0.7861 0.180 Uiso 0.589(5) 1 calc PR . 2
H2F H 0.7888 1.3225 0.7754 0.180 Uiso 0.589(5) 1 calc PR . 2
C39' C 0.8142(5) 1.3173(13) 0.8689(10) 0.106(5) Uani 0.589(5) 1 d PDU . 2
H39D H 0.8371 1.2945 0.8624 0.158 Uiso 0.589(5) 1 calc PR . 2
H39E H 0.8130 1.3148 0.9076 0.158 Uiso 0.589(5) 1 calc PR . 2
H39F H 0.8153 1.3632 0.8582 0.158 Uiso 0.589(5) 1 calc PR . 2
C3' C 0.7840(5) 1.2224(8) 0.8677(7) 0.114(4) Uani 0.589(5) 1 d PDU . 2
HD H 0.8024 1.1945 0.8538 0.172 Uiso 0.589(5) 1 calc PR . 2
HE H 0.7593 1.1998 0.8639 0.172 Uiso 0.589(5) 1 calc PR . 2
HF H 0.7937 1.2321 0.9062 0.172 Uiso 0.589(5) 1 calc PR . 2
C44 C 0.6008(6) 0.9625(10) 0.6560(7) 0.140(5) Uani 1 1 d DU . .
H44A H 0.6200 0.9332 0.6457 0.209 Uiso 1 1 calc R . .
H44B H 0.6073 1.0078 0.6490 0.209 Uiso 1 1 calc R . .
H44C H 0.5755 0.9520 0.6345 0.209 Uiso 1 1 calc R . .
C45 C 0.6002(4) 0.9542(6) 0.7153(6) 0.105(3) Uani 1 1 d DU . .
C43 C 0.5901(5) 0.8853(6) 0.7255(8) 0.122(5) Uani 1 1 d DU . .
H43A H 0.6090 0.8559 0.7147 0.183 Uiso 1 1 calc R . .
H43B H 0.5646 0.8753 0.7042 0.183 Uiso 1 1 calc R . .
H43C H 0.5899 0.8794 0.7643 0.183 Uiso 1 1 calc R . .
N1 N 0.5623(6) 1.4066(9) 0.7206(8) 0.050(3) Uani 0.50 1 d PU . 1
O31 O 0.5650(6) 1.3589(10) 0.6915(10) 0.063(4) Uani 0.50 1 d PU . 1
O32 O 0.5589(5) 1.4015(7) 0.7715(7) 0.048(2) Uani 0.50 1 d PU . 1
O33 O 0.5636(5) 1.4619(8) 0.7016(7) 0.048(3) Uani 0.50 1 d PU A 1
N2 N 0.4806(7) 1.3325(10) 0.8114(10) 0.062(3) Uani 0.50 1 d PU . 1
O28 O 0.5086(7) 1.3386(9) 0.8513(10) 0.061(3) Uani 0.50 1 d PU . 1
O29 O 0.4896(5) 1.3177(7) 0.7638(7) 0.055(3) Uani 0.50 1 d PU . 1
O30 O 0.4473(7) 1.3382(11) 0.8182(10) 0.073(5) Uani 0.50 1 d PU . 1
N1' N 0.5272(6) 1.4186(10) 0.8443(9) 0.054(3) Uani 0.50 1 d PU . 2
O31' O 0.5151(7) 1.4643(10) 0.8677(10) 0.061(4) Uani 0.50 1 d PU . 2
O32' O 0.5467(5) 1.4230(7) 0.8061(7) 0.049(2) Uani 0.50 1 d PU . 2
O33' O 0.5204(6) 1.3620(10) 0.8581(9) 0.056(3) Uani 0.50 1 d PU . 2
N2' N 0.5113(6) 1.4935(10) 0.6842(9) 0.053(3) Uani 0.50 1 d PU . 2
O28' O 0.4970(4) 1.5075(7) 0.7274(6) 0.045(3) Uani 0.50 1 d PU . 2
O29' O 0.5477(5) 1.4864(9) 0.6920(7) 0.050(3) Uani 0.50 1 d PU B 2
O30' O 0.4927(7) 1.4891(11) 0.6392(10) 0.068(5) Uani 0.50 1 d PU . 2
O8 O 0.6809(8) 1.4949(16) 0.9662(13) 0.085(3) Uani 0.411(5) 1 d PDU . 1
C42 C 0.7143(8) 1.5053(17) 0.9860(17) 0.089(3) Uani 0.411(5) 1 d PDU . 1
C32 C 0.7300(6) 1.5384(14) 1.0416(16) 0.097(3) Uani 0.411(5) 1 d PDU . 1
C51 C 0.7364(8) 1.4846(16) 1.0837(11) 0.099(6) Uani 0.411(5) 1 d PDU . 1
H51A H 0.7547 1.4529 1.0741 0.149 Uiso 0.411(5) 1 calc PR . 1
H51B H 0.7121 1.4627 1.0847 0.149 Uiso 0.411(5) 1 calc PR . 1
H51C H 0.7468 1.5032 1.1195 0.149 Uiso 0.411(5) 1 calc PR . 1
C40 C 0.6980(9) 1.5872(14) 1.0494(13) 0.101(5) Uani 0.411(5) 1 d PDU . 1
H40A H 0.6742 1.5634 1.0497 0.152 Uiso 0.411(5) 1 calc PR . 1
H40B H 0.6940 1.6188 1.0194 0.152 Uiso 0.411(5) 1 calc PR . 1
H40C H 0.7058 1.6103 1.0840 0.152 Uiso 0.411(5) 1 calc PR . 1
C41 C 0.7673(4) 1.5741(9) 1.0340(7) 0.114(4) Uani 0.411(5) 1 d PDU . 1
H41A H 0.7858 1.5421 1.0257 0.172 Uiso 0.411(5) 1 calc PR . 1
H41B H 0.7783 1.5974 1.0676 0.172 Uiso 0.411(5) 1 calc PR . 1
H41C H 0.7612 1.6054 1.0040 0.172 Uiso 0.411(5) 1 calc PR . 1
O8' O 0.6796(6) 1.5241(11) 0.9577(9) 0.083(3) Uani 0.589(5) 1 d PDU . 2
C51' C 0.7171(8) 1.5388(16) 1.0786(9) 0.115(5) Uani 0.589(5) 1 d PDU . 2
H51D H 0.7271 1.4944 1.0852 0.173 Uiso 0.589(5) 1 calc PR . 2
H51E H 0.6893 1.5384 1.0767 0.173 Uiso 0.589(5) 1 calc PR . 2
H51F H 0.7292 1.5673 1.1083 0.173 Uiso 0.589(5) 1 calc PR . 2
C32' C 0.7256(5) 1.5632(13) 1.0262(10) 0.097(3) Uani 0.589(5) 1 d PDU . 2
C40' C 0.7068(8) 1.6278(11) 1.0164(12) 0.121(6) Uani 0.589(5) 1 d PDU . 2
H40D H 0.7156 1.6495 0.9861 0.182 Uiso 0.589(5) 1 calc PR . 2
H40E H 0.7135 1.6546 1.0493 0.182 Uiso 0.589(5) 1 calc PR . 2
H40F H 0.6789 1.6220 1.0074 0.182 Uiso 0.589(5) 1 calc PR . 2
C42' C 0.7123(6) 1.5146(17) 0.9806(12) 0.089(3) Uani 0.589(5) 1 d PDU . 2
C41' C 0.7673(4) 1.5741(9) 1.0340(7) 0.114(4) Uani 0.589(5) 1 d PDU . 2
H41D H 0.7744 1.5824 0.9987 0.172 Uiso 0.589(5) 1 calc PR . 2
H41E H 0.7808 1.5354 1.0507 0.172 Uiso 0.589(5) 1 calc PR . 2
H41F H 0.7743 1.6119 1.0578 0.172 Uiso 0.589(5) 1 calc PR . 2
O1W O 0.6766(9) 1.0102(15) 1.0689(13) 0.146(11) Uiso 0.50 1 d P C 2
H1WA H 0.6623 0.9765 1.0652 0.175 Uiso 0.50 1 d PR C 2
H1WB H 0.6936 1.0153 1.0978 0.175 Uiso 0.50 1 d PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
O25 Er1 O6 167.4(8) . 2_656
O25 Er1 O13 97.8(8) . .
O6 Er1 O13 94.7(4) 2_656 .
O25 Er1 O10 88.4(10) . .
O6 Er1 O10 93.0(3) 2_656 .
O13 Er1 O10 78.3(4) . .
O25 Er1 O3 79.7(8) . .
O6 Er1 O3 88.4(3) 2_656 .
O13 Er1 O3 155.4(3) . .
O10 Er1 O3 77.1(3) . .
O25 Er1 O2 85.4(9) . .
O6 Er1 O2 86.6(2) 2_656 .
O13 Er1 O2 134.4(3) . .
O10 Er1 O2 147.3(3) . .
O3 Er1 O2 70.1(2) . .
O25 Er1 O25' 6.6(13) . .
O6 Er1 O25' 161.4(5) 2_656 .
O13 Er1 O25' 103.1(6) . .
O10 Er1 O25' 85.8(6) . .
O3 Er1 O25' 73.3(5) . .
O2 Er1 O25' 84.5(6) . .
O25 Er1 O4 102.4(10) . .
O6 Er1 O4 81.8(3) 2_656 .
O13 Er1 O4 75.8(3) . .
O10 Er1 O4 153.0(3) . .
O3 Er1 O4 128.8(2) . .
O2 Er1 O4 59.2(2) . .
O25' Er1 O4 107.3(6) . .
O25 Er1 P1 98.3(10) . .
O6 Er1 P1 79.27(19) 2_656 .
O13 Er1 P1 106.0(3) . .
O10 Er1 P1 171.3(2) . .
O3 Er1 P1 98.56(19) . .
O2 Er1 P1 29.52(18) . .
O25' Er1 P1 100.3(6) . .
O4 Er1 P1 30.20(18) . .
O25 Er1 Co1 84.6(8) . .
O6 Er1 Co1 83.24(18) 2_656 .
O13 Er1 Co1 169.5(3) . .
O10 Er1 Co1 112.1(2) . .
O3 Er1 Co1 35.12(18) . .
O2 Er1 Co1 35.35(17) . .
O25' Er1 Co1 80.1(5) . .
O4 Er1 Co1 93.65(17) . .
P1 Er1 Co1 63.45(6) . .
O25 Er1 Er2 45.2(8) . .
O6 Er1 Er2 123.73(19) 2_656 .
O13 Er1 Er2 131.1(3) . .
O10 Er1 Er2 71.4(2) . .
O3 Er1 Er2 36.06(18) . .
O2 Er1 Er2 81.71(18) . .
O25' Er1 Er2 38.7(5) . .
O4 Er1 Er2 132.99(17) . .
P1 Er1 Er2 109.63(6) . .
Co1 Er1 Er2 56.98(3) . .
O8' Er2 O7 88.8(7) . .
O8' Er2 O11 76.3(6) . .
O7 Er2 O11 94.7(3) . .
O8' Er2 O26' 63.1(8) . .
O7 Er2 O26' 149.5(5) . .
O11 Er2 O26' 90.0(6) . .
O8' Er2 O3 151.6(6) . .
O7 Er2 O3 83.4(3) . .
O11 Er2 O3 77.2(3) . .
O26' Er2 O3 127.0(5) . .
O8' Er2 O5 136.2(6) . .
O7 Er2 O5 87.1(3) . .
O11 Er2 O5 147.4(3) . .
O26' Er2 O5 104.7(5) . .
O3 Er2 O5 70.8(2) . .
O8' Er2 O25' 112.5(8) . .
O7 Er2 O25' 156.7(4) . .
O11 Er2 O25' 82.0(6) . .
O26' Er2 O25' 53.8(5) . .
O3 Er2 O25' 73.3(4) . .
O5 Er2 O25' 83.7(6) . .
O8' Er2 O45 77.0(6) . .
O7 Er2 O45 83.8(3) . .
O11 Er2 O45 153.3(3) . .
O26' Er2 O45 78.8(5) . .
O3 Er2 O45 128.8(3) . .
O5 Er2 O45 59.3(3) . .
O25' Er2 O45 109.4(5) . .
O8' Er2 O8 13.7(11) . .
O7 Er2 O8 75.3(8) . .
O11 Er2 O8 80.5(8) . .
O26' Er2 O8 75.8(9) . .
O3 Er2 O8 147.6(8) . .
O5 Er2 O8 130.9(8) . .
O25' Er2 O8 126.3(9) . .
O45 Er2 O8 73.3(8) . .
O8' Er2 O26 75.3(8) . .
O7 Er2 O26 159.4(5) . .
O11 Er2 O26 94.1(7) . .
O26' Er2 O26 12.3(8) . .
O3 Er2 O26 116.7(5) . .
O5 Er2 O26 95.4(7) . .
O25' Er2 O26 43.5(6) . .
O45 Er2 O26 80.1(6) . .
O8 Er2 O26 87.9(10) . .
O8' Er2 O25 116.2(8) . .
O7 Er2 O25 151.8(5) . .
O11 Er2 O25 79.8(8) . .
O26' Er2 O25 58.7(7) . .
O3 Er2 O25 68.4(5) . .
O5 Er2 O25 83.3(8) . .
O25' Er2 O25 5.1(7) . .
O45 Er2 O25 113.3(7) . .
O8 Er2 O25 129.9(10) . .
O26 Er2 O25 48.5(4) . .
O8' Er2 C75' 86.7(7) . .
O7 Er2 C75' 175.2(5) . .
O11 Er2 C75' 82.8(6) . .
O26' Er2 C75' 27.0(3) . .
O3 Er2 C75' 99.9(4) . .
O5 Er2 C75' 97.1(6) . .
O25' Er2 C75' 27.1(3) . .
O45 Er2 C75' 96.6(5) . .
O8 Er2 C75' 100.2(9) . .
O26 Er2 C75' 18.3(7) . .
O25 Er2 C75' 31.8(7) . .
O9 Er3 O16 86.8(4) . .
O9 Er3 O34 87.5(8) . .
O16 Er3 O34 150.4(5) . .
O9 Er3 O19 97.0(3) . .
O16 Er3 O19 77.7(4) . .
O34 Er3 O19 74.2(3) . .
O9 Er3 O22 164.1(7) . .
O16 Er3 O22 109.1(8) . .
O34 Er3 O22 78.0(11) . .
O19 Er3 O22 85.6(8) . .
O9 Er3 O14' 82.7(9) . .
O16 Er3 O14' 77.1(8) . .
O34 Er3 O14' 130.8(8) . .
O19 Er3 O14' 154.7(8) . .
O22 Er3 O14' 101.7(11) . .
O9 Er3 O46 88.0(3) . .
O16 Er3 O46 136.1(4) . .
O34 Er3 O46 72.6(3) . .
O19 Er3 O46 146.2(3) . .
O22 Er3 O46 81.3(8) . .
O14' Er3 O46 59.0(8) . .
O9 Er3 O34' 87.6(6) . .
O16 Er3 O34' 155.7(5) . .
O34 Er3 O34' 5.4(5) . .
O19 Er3 O34' 79.5(4) . .
O22 Er3 O34' 77.4(9) . .
O14' Er3 O34' 125.5(8) . .
O46 Er3 O34' 67.2(4) . .
O9 Er3 O38' 151.9(5) . .
O16 Er3 O38' 69.7(5) . .
O34 Er3 O38' 120.5(9) . .
O19 Er3 O38' 92.9(5) . .
O22 Er3 O38' 42.7(8) . .
O14' Er3 O38' 77.4(10) . .
O46 Er3 O38' 98.2(5) . .
O34' Er3 O38' 120.1(7) . .
O9 Er3 O22' 154.5(4) . .
O16 Er3 O22' 116.9(5) . .
O34 Er3 O22' 67.3(9) . .
O19 Er3 O22' 80.4(5) . .
O22 Er3 O22' 11.0(8) . .
O14' Er3 O22' 110.4(10) . .
O46 Er3 O22' 81.0(5) . .
O34' Er3 O22' 67.0(7) . .
O38' Er3 O22' 53.2(5) . .
O9 Er3 O14 80.8(12) . .
O16 Er3 O14 73.7(11) . .
O34 Er3 O14 133.7(10) . .
O19 Er3 O14 151.4(11) . .
O22 Er3 O14 104.3(14) . .
O14' Er3 O14 3.8(17) . .
O46 Er3 O14 62.4(10) . .
O34' Er3 O14 128.5(11) . .
O38' Er3 O14 78.0(13) . .
O22' Er3 O14 113.3(13) . .
O9 Er3 C81' 176.7(5) . .
O16 Er3 C81' 93.3(5) . .
O34 Er3 C81' 94.0(9) . .
O19 Er3 C81' 86.2(5) . .
O22 Er3 C81' 16.5(8) . .
O14' Er3 C81' 94.1(10) . .
O46 Er3 C81' 89.6(5) . .
O34' Er3 C81' 93.7(7) . .
O38' Er3 C81' 26.5(3) . .
O22' Er3 C81' 26.7(3) . .
O14 Er3 C81' 96.0(13) . .
O38 Er4 O36 141.0(10) . 2_656
O38 Er4 O34 138.7(11) . .
O36 Er4 O34 80.3(11) 2_656 .
O38 Er4 O18 106.6(11) . .
O36 Er4 O18 80.3(11) 2_656 .
O34 Er4 O18 74.2(11) . .
O38 Er4 O22 61.6(6) . .
O36 Er4 O22 157.1(9) 2_656 .
O34 Er4 O22 77.2(10) . .
O18 Er4 O22 97.4(12) . .
O38 Er4 O23 109.3(9) . .
O36 Er4 O23 74.1(10) 2_656 .
O34 Er4 O23 77.0(6) . .
O18 Er4 O23 144.0(12) . .
O22 Er4 O23 96.7(10) . .
O38 Er4 C81 31.5(4) . .
O36 Er4 C81 171.6(9) 2_656 .
O34 Er4 C81 107.3(9) . .
O18 Er4 C81 98.2(9) . .
O22 Er4 C81 31.1(3) . .
O23 Er4 C81 110.6(8) . .
O38 Er4 O20 73.1(11) . .
O36 Er4 O20 73.0(11) 2_656 .
O34 Er4 O20 139.4(11) . .
O18 Er4 O20 71.6(12) . .
O22 Er4 O20 128.1(10) . .
O23 Er4 O20 122.3(10) . .
C81 Er4 O20 98.6(9) . .
O38 Er4 O21 80.8(8) . .
O36 Er4 O21 69.0(9) 2_656 .
O34 Er4 O21 128.9(7) . .
O18 Er4 O21 134.8(11) . .
O22 Er4 O21 123.5(9) . .
O23 Er4 O21 56.1(9) . .
C81 Er4 O21 107.4(7) . .
O20 Er4 O21 68.2(9) . .
O38 Er4 P4 95.6(6) . .
O36 Er4 P4 69.3(8) 2_656 .
O34 Er4 P4 102.8(4) . .
O18 Er4 P4 149.4(9) . .
O22 Er4 P4 111.7(8) . .
O23 Er4 P4 27.5(5) . .
C81 Er4 P4 111.4(5) . .
O20 Er4 P4 95.9(8) . .
O21 Er4 P4 28.6(4) . .
O38 Er4 Co3 129.0(7) . .
O36 Er4 Co3 77.6(8) 2_656 .
O34 Er4 Co3 40.74(16) . .
O18 Er4 Co3 113.5(10) . .
O22 Er4 Co3 82.7(5) . .
O23 Er4 Co3 36.6(6) . .
C81 Er4 Co3 110.4(4) . .
O20 Er4 Co3 148.8(8) . .
O21 Er4 Co3 91.9(5) . .
P4 Er4 Co3 63.6(3) . .
O38 Er4 Er3 100.4(6) . .
O36 Er4 Er3 118.4(7) 2_656 .
O34 Er4 Er3 38.4(8) . .
O18 Er4 Er3 78.5(10) . .
O22 Er4 Er3 39.7(5) . .
O23 Er4 Er3 91.9(6) . .
C81 Er4 Er3 69.0(5) . .
O20 Er4 Er3 145.6(7) . .
O21 Er4 Er3 145.4(6) . .
P4 Er4 Er3 118.4(3) . .
Co3 Er4 Er3 60.23(8) . .
Co3 O34 Er3 101.6(8) . .
Co3 O34 Er4 97.8(8) . .
Er3 O34 Er4 103.2(16) . .
Co3 O34 H34D 117.1 . .
Er3 O34 H34D 117.1 . .
Er4 O34 H34D 117.1 . .
O38 C81 O22 126(2) . .
O38 C81 C90 117.3(8) . .
O22 C81 C90 116(2) . .
O38 C81 Er4 60.2(10) . .
O22 C81 Er4 69.2(15) . .
C90 C81 Er4 160.2(9) . .
C81 C90 C85 111.4(12) . .
C81 C90 C91 110.3(14) . .
C85 C90 C91 108.8(12) . .
C81 C90 C88 110.8(9) . .
C85 C90 C88 107.9(13) . .
C91 C90 C88 107.5(12) . .
C81 O22 Er3 155.8(18) . .
C81 O22 Er4 79.7(15) . .
Er3 O22 Er4 99.8(9) . .
C81 O38 Er4 88.3(12) . .
C90 C88 H88A 109.5 . .
C90 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C90 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C85 H85A 109.5 . .
C90 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C90 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O20' Er4' O36' 106.7(8) . 2_656
O20' Er4' O18' 75.4(9) . .
O36' Er4' O18' 103.7(7) 2_656 .
O20' Er4' O22' 94.6(8) . .
O36' Er4' O22' 157.7(6) 2_656 .
O18' Er4' O22' 74.9(8) . .
O20' Er4' O21' 77.4(7) . .
O36' Er4' O21' 92.5(6) 2_656 .
O18' Er4' O21' 151.4(8) . .
O22' Er4' O21' 98.6(7) . .
O20' Er4' O34' 152.4(7) . .
O36' Er4' O34' 87.7(7) 2_656 .
O18' Er4' O34' 78.3(7) . .
O22' Er4' O34' 70.1(7) . .
O21' Er4' O34' 126.4(6) . .
O20' Er4' O23' 131.9(8) . .
O36' Er4' O23' 95.6(6) 2_656 .
O18' Er4' O23' 139.7(8) . .
O22' Er4' O23' 74.0(7) . .
O21' Er4' O23' 59.2(6) . .
O34' Er4' O23' 67.4(6) . .
O20' Er4' P4' 107.6(6) . .
O36' Er4' P4' 87.4(4) 2_656 .
O18' Er4' P4' 167.3(7) . .
O22' Er4' P4' 92.5(6) . .
O21' Er4' P4' 30.4(4) . .
O34' Er4' P4' 96.3(4) . .
O23' Er4' P4' 30.5(4) . .
O20' Er4' Er3 122.4(7) . .
O36' Er4' Er3 120.9(4) 2_656 .
O18' Er4' Er3 63.9(7) . .
O22' Er4' Er3 38.0(4) . .
O21' Er4' Er3 126.6(5) . .
O34' Er4' Er3 34.5(6) . .
O23' Er4' Er3 75.8(5) . .
P4' Er4' Er3 105.2(2) . .
Co3 O34' Er3 104.8(8) . .
Co3 O34' Er4' 105.3(7) . .
Er3 O34' Er4' 110.9(10) . .
Co3 O34' H34E 111.8 . .
Er3 O34' H34E 111.8 . .
Er4' O34' H34E 111.8 . .
O38' C81' O22' 118.5(17) . .
O38' C81' C90' 114.5(14) . .
O22' C81' C90' 125.7(16) . .
O38' C81' Er3 55.9(10) . .
O22' C81' Er3 62.6(11) . .
C90' C81' Er3 165.4(12) . .
C81' O22' Er4' 157.9(15) . .
C81' O22' Er3 90.6(12) . .
Er4' O22' Er3 107.4(6) . .
C81' O38' Er3 97.7(12) . .
C81' C90' C88' 112.5(11) . .
C81' C90' C85' 109.5(13) . .
C88' C90' C85' 109.1(13) . .
C81' C90' C91' 109.1(13) . .
C88' C90' C91' 108.1(12) . .
C85' C90' C91' 108.4(13) . .
C90' C91' H91D 109.5 . .
C90' C91' H91E 109.5 . .
H91D C91' H91E 109.5 . .
C90' C91' H91F 109.5 . .
H91D C91' H91F 109.5 . .
H91E C91' H91F 109.5 . .
C90' C85' H85D 109.5 . .
C90' C85' H85E 109.5 . .
H85D C85' H85E 109.5 . .
C90' C85' H85F 109.5 . .
H85D C85' H85F 109.5 . .
H85E C85' H85F 109.5 . .
C90' C88' H88D 109.5 . .
C90' C88' H88E 109.5 . .
H88D C88' H88E 109.5 . .
C90' C88' H88F 109.5 . .
H88D C88' H88F 109.5 . .
H88E C88' H88F 109.5 . .
O2 Co1 O3 81.9(3) . .
O2 Co1 O5 96.0(3) . .
O3 Co1 O5 82.3(3) . .
O2 Co1 O29' 89.9(5) . .
O3 Co1 O29' 169.2(6) . .
O5 Co1 O29' 105.6(6) . .
O2 Co1 O28' 93.9(4) . 2_656
O3 Co1 O28' 88.2(4) . 2_656
O5 Co1 O28' 165.2(4) . 2_656
O29' Co1 O28' 85.4(6) . 2_656
O2 Co1 O33 104.7(5) . .
O3 Co1 O33 169.8(6) . .
O5 Co1 O33 89.1(5) . .
O29' Co1 O33 20.9(5) . .
O28' Co1 O33 99.0(6) 2_656 .
O2 Co1 O32' 160.6(5) . .
O3 Co1 O32' 88.9(5) . .
O5 Co1 O32' 99.7(5) . .
O29' Co1 O32' 96.8(7) . .
O28' Co1 O32' 68.6(6) 2_656 .
O33 Co1 O32' 87.0(6) . .
O2 Co1 O32 163.3(5) . .
O3 Co1 O32 114.6(5) . .
O5 Co1 O32 88.9(5) . .
O29' Co1 O32 73.4(6) . .
O28' Co1 O32 84.7(6) 2_656 .
O33 Co1 O32 59.3(6) . .
O32' Co1 O32 29.4(5) . .
O2 Co1 O28' 86.4(4) . .
O3 Co1 O28' 113.6(4) . .
O5 Co1 O28' 164.1(4) . .
O29' Co1 O28' 58.6(6) . .
O28' Co1 O28' 27.9(7) 2_656 .
O33 Co1 O28' 75.1(6) . .
O32' Co1 O28' 81.6(6) . .
O32 Co1 O28' 84.7(5) . .
O2 Co1 Er2 94.0(2) . .
O3 Co1 Er2 40.7(2) . .
O5 Co1 Er2 42.3(2) . .
O29' Co1 Er2 147.8(5) . .
O28' Co1 Er2 126.0(4) 2_656 .
O33 Co1 Er2 129.8(5) . .
O32' Co1 Er2 90.0(5) . .
O32 Co1 Er2 100.3(4) . .
O28' Co1 Er2 153.5(3) . .
O2 Co1 Er1 41.82(19) . .
O3 Co1 Er1 40.5(2) . .
O5 Co1 Er1 93.3(2) . .
O29' Co1 Er1 130.3(5) . .
O28' Co1 Er1 86.8(4) 2_656 .
O33 Co1 Er1 146.5(5) . .
O32' Co1 Er1 125.3(4) . .
O32 Co1 Er1 154.0(4) . .
O28' Co1 Er1 98.9(3) . .
Er2 Co1 Er1 65.69(3) . .
O12' Co2 O12' 116(2) 2_656 .
O12' Co2 O12 109.8(10) 2_656 .
O12' Co2 O12 7(3) . .
O12' Co2 O12 7(3) 2_656 2_656
O12' Co2 O12 109.8(10) . 2_656
O12 Co2 O12 104(4) . 2_656
O12' Co2 O4 107.5(19) 2_656 2_656
O12' Co2 O4 112.1(15) . 2_656
O12 Co2 O4 118(2) . 2_656
O12 Co2 O4 109(3) 2_656 2_656
O12' Co2 O4 112.1(15) 2_656 .
O12' Co2 O4 107.5(19) . .
O12 Co2 O4 109(3) . .
O12 Co2 O4 118(2) 2_656 .
O4 Co2 O4 100.9(4) 2_656 .
O34' Co3 O46 82.6(7) . .
O34' Co3 O23 84.1(10) . .
O46 Co3 O23 104.8(8) . .
O34' Co3 O33' 171.7(7) . .
O46 Co3 O33' 91.3(7) . .
O23 Co3 O33' 103.0(10) . .
O34' Co3 O28 170.7(7) . .
O46 Co3 O28 103.6(8) . .
O23 Co3 O28 87.5(10) . .
O33' Co3 O28 17.7(7) . .
O34' Co3 O23' 82.5(8) . .
O46 Co3 O23' 91.9(6) . .
O23 Co3 O23' 13.0(10) . .
O33' Co3 O23' 103.5(8) . .
O28 Co3 O23' 90.3(8) . .
O34' Co3 O32 87.6(8) . .
O46 Co3 O32 93.8(5) . .
O23 Co3 O32 158.4(10) . .
O33' Co3 O32 87.2(7) . .
O28 Co3 O32 98.9(7) . .
O23' Co3 O32 167.8(7) . .
O34' Co3 O29 87.7(8) . 2_656
O46 Co3 O29 162.5(5) . 2_656
O23 Co3 O29 88.5(9) . 2_656
O33' Co3 O29 96.7(8) . 2_656
O28 Co3 O29 88.0(8) . 2_656
O23' Co3 O29 101.3(7) . 2_656
O32 Co3 O29 71.2(6) . 2_656
O34' Co3 O34 2.3(7) . .
O46 Co3 O34 80.6(8) . .
O23 Co3 O34 85.8(10) . .
O33' Co3 O34 169.4(6) . .
O28 Co3 O34 172.8(6) . .
O23' Co3 O34 83.7(9) . .
O32 Co3 O34 86.5(9) . .
O29 Co3 O34 89.3(10) 2_656 .
O34' Co3 O29 113.9(8) . .
O46 Co3 O29 163.4(4) . .
O23 Co3 O29 80.3(8) . .
O33' Co3 O29 72.1(7) . .
O28 Co3 O29 60.4(8) . .
O23' Co3 O29 92.7(6) . .
O32 Co3 O29 84.9(6) . .
O29 Co3 O29 28.7(7) 2_656 .
O34 Co3 O29 115.8(9) . .
O34' Co3 O32' 115.4(7) . .
O46 Co3 O32' 88.6(5) . .
O23 Co3 O32' 157.9(9) . .
O33' Co3 O32' 58.5(7) . .
O28 Co3 O32' 72.2(7) . .
O23' Co3 O32' 162.0(7) . .
O32 Co3 O32' 29.3(5) . .
O29 Co3 O32' 82.5(6) 2_656 .
O34 Co3 O32' 114.1(8) . .
O29 Co3 O32' 82.1(6) . .
O34' Co3 Er4 40.0(6) . .
O46 Co3 Er4 88.4(2) . .
O23 Co3 Er4 44.8(8) . .
O33' Co3 Er4 146.0(6) . .
O28 Co3 Er4 132.1(5) . .
O23' Co3 Er4 42.6(6) . .
O32 Co3 Er4 126.8(4) . .
O29 Co3 Er4 93.4(4) 2_656 .
O34 Co3 Er4 41.4(7) . .
O29 Co3 Er4 105.7(4) . .
O32' Co3 Er4 155.4(4) . .
O14 Co4 O17 112.3(15) . .
O14 Co4 O15 127.4(14) . .
O17 Co4 O15 102.1(5) . .
O14 Co4 O45 97.1(16) . .
O17 Co4 O45 110.6(4) . .
O15 Co4 O45 106.7(5) . .
O14 Co4 O14' 4(2) . .
O17 Co4 O14' 110.1(10) . .
O15 Co4 O14' 131.4(9) . .
O45 Co4 O14' 95.1(10) . .
O21 Co5 O21 84.1(16) 2_656 .
O21 Co5 O24 114.9(18) 2_656 .
O21 Co5 O24 112(2) . .
O21 Co5 O24 112(2) 2_656 2_656
O21 Co5 O24 114.9(18) . 2_656
O24 Co5 O24 116(2) . 2_656
O21 Co5 O24' 114.3(14) 2_656 2_656
O21 Co5 O24' 124.6(13) . 2_656
O24 Co5 O24' 106.3(9) . 2_656
O24 Co5 O24' 10.4(19) 2_656 2_656
O21 Co5 O24' 124.6(13) 2_656 .
O21 Co5 O24' 114.3(14) . .
O24 Co5 O24' 10.4(19) . .
O24 Co5 O24' 106.3(9) 2_656 .
O24' Co5 O24' 97.5(15) 2_656 .
O21 Co5 O21' 95.4(7) 2_656 .
O21 Co5 O21' 11.6(10) . .
O24 Co5 O21' 104(2) . .
O24 Co5 O21' 112.8(19) 2_656 .
O24' Co5 O21' 121.3(13) 2_656 .
O24' Co5 O21' 105.5(13) . .
O21 Co5 O21' 11.6(10) 2_656 2_656
O21 Co5 O21' 95.4(7) . 2_656
O24 Co5 O21' 112.8(19) . 2_656
O24 Co5 O21' 104(2) 2_656 2_656
O24' Co5 O21' 105.5(13) 2_656 2_656
O24' Co5 O21' 121.3(13) . 2_656
O21' Co5 O21' 106.8(9) . 2_656
O6 P1 O2 114.6(4) . .
O6 P1 O4 112.4(4) . .
O2 P1 O4 101.8(4) . .
O6 P1 C21 107.2(6) . .
O2 P1 C21 110.3(5) . .
O4 P1 C21 110.5(5) . .
O6 P1 Er1 120.4(3) . .
O2 P1 Er1 50.0(3) . .
O4 P1 Er1 52.9(3) . .
C21 P1 Er1 132.4(5) . .
O9 P2 O45 113.0(5) . .
O9 P2 O5 114.3(5) . .
O45 P2 O5 102.0(5) . .
O9 P2 C24 109.0(6) . .
O45 P2 C24 108.4(7) . .
O5 P2 C24 109.8(5) . .
O9 P2 Er2 120.6(3) . .
O45 P2 Er2 52.8(3) . .
O5 P2 Er2 50.3(3) . .
C24 P2 Er2 130.4(5) . .
O7 P3 O14 113(2) . .
O7 P3 O46 111.3(19) . .
O14 P3 O46 105(2) . .
O7 P3 C60 111.3(18) . .
O14 P3 C60 110(2) . .
O46 P3 C60 105.3(16) . .
O7 P3 Er3 120.2(17) . .
O14 P3 Er3 56.7(15) . .
O46 P3 Er3 49.6(8) . .
C60 P3 Er3 127.9(15) . .
O46 P3' O14' 101.7(19) . .
O46 P3' O7 117(2) . .
O14' P3' O7 111(2) . .
O46 P3' C60 112.8(19) . .
O14' P3' C60 108(2) . .
O7 P3' C60 106.4(16) . .
O46 P3' Er3 51.3(10) . .
O14' P3' Er3 51.4(12) . .
O7 P3' Er3 121.3(16) . .
C60 P3' Er3 131.9(16) . .
O36 P4 O23 115.6(15) . .
O36 P4 O21 111.4(15) . .
O23 P4 O21 101.6(16) . .
O36 P4 C55 106.9(13) . .
O23 P4 C55 110.8(14) . .
O21 P4 C55 110.6(12) . .
O36 P4 Er4 129.8(11) . .
O23 P4 Er4 46.5(11) . .
O21 P4 Er4 55.1(11) . .
C55 P4 Er4 123.3(8) . .
P4 O23 Co3 151.9(17) . .
P4 O23 Er4 106.0(15) . .
Co3 O23 Er4 98.6(10) . .
P4 O21 Co5 134.1(17) . .
P4 O21 Er4 96.3(13) . .
Co5 O21 Er4 119.7(11) . .
P4 O36 Er4 150.1(17) . 2_656
C57 C55 C56 111.2(16) . .
C57 C55 C80 110.9(17) . .
C56 C55 C80 110.0(16) . .
C57 C55 P4 108.5(16) . .
C56 C55 P4 108.2(16) . .
C80 C55 P4 108.0(16) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C80 H80A 109.5 . .
C55 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C55 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O36' P4' O23' 112.8(9) . .
O36' P4' O21' 114.1(11) . .
O23' P4' O21' 101.6(11) . .
O36' P4' C55' 109.2(8) . .
O23' P4' C55' 110.7(10) . .
O21' P4' C55' 108.1(8) . .
O36' P4' Er4' 113.2(7) . .
O23' P4' Er4' 53.5(8) . .
O21' P4' Er4' 51.6(7) . .
C55' P4' Er4' 137.5(6) . .
P4' O23' Co3 142.3(10) . .
P4' O23' Er4' 96.0(10) . .
Co3 O23' Er4' 100.8(8) . .
P4' O21' Co5 125.1(10) . .
P4' O21' Er4' 98.0(9) . .
Co5 O21' Er4' 101.8(7) . .
P4' O36' Er4' 145.5(10) . 2_656
C80' C55' C57' 110.7(13) . .
C80' C55' C56' 109.5(13) . .
C57' C55' C56' 109.8(12) . .
C80' C55' P4' 108.7(12) . .
C57' C55' P4' 109.3(12) . .
C56' C55' P4' 108.8(12) . .
C55' C80' H80D 109.5 . .
C55' C80' H80E 109.5 . .
H80D C80' H80E 109.5 . .
C55' C80' H80F 109.5 . .
H80D C80' H80F 109.5 . .
H80E C80' H80F 109.5 . .
C55' C57' H57D 109.5 . .
C55' C57' H57E 109.5 . .
H57D C57' H57E 109.5 . .
C55' C57' H57F 109.5 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C55' C56' H56D 109.5 . .
C55' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
C55' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
P1 O2 Co1 147.5(5) . .
P1 O2 Er1 100.5(3) . .
Co1 O2 Er1 102.8(3) . .
Co1 O3 Er2 103.9(3) . .
Co1 O3 Er1 104.4(3) . .
Er2 O3 Er1 107.8(3) . .
Co1 O3 H3D 113.3 . .
Er2 O3 H3D 113.3 . .
Er1 O3 H3D 113.3 . .
P1 O4 Co2 126.5(5) . .
P1 O4 Er1 96.9(4) . .
Co2 O4 Er1 110.4(3) . .
P2 O5 Co1 144.9(5) . .
P2 O5 Er2 99.8(4) . .
Co1 O5 Er2 101.9(3) . .
P1 O6 Er1 150.6(4) . 2_656
P3 O7 P3' 6.4(18) . .
P3 O7 Er2 143.4(12) . .
P3' O7 Er2 147.5(12) . .
P2 O9 Er3 147.3(5) . .
C53 O10 Er1 135.9(7) . .
P3' O46 P3 2(2) . .
P3' O46 Co3 145.6(14) . .
P3 O46 Co3 145.9(12) . .
P3' O46 Er3 100.0(13) . .
P3 O46 Er3 98.6(12) . .
Co3 O46 Er3 104.5(3) . .
P2 O45 Co4 131.0(6) . .
P2 O45 Er2 97.2(4) . .
Co4 O45 Er2 108.6(3) . .
C50 O20 Er4 142(3) . .
C50 O20' Er4' 140.4(17) . .
C50 O24 Co5 128(4) . .
C50 O24' Co5 113.2(17) . .
C38 C21 C103 111.2(12) . .
C38 C21 C47 111.2(12) . .
C103 C21 C47 109.9(12) . .
C38 C21 P1 109.1(8) . .
C103 C21 P1 108.6(9) . .
C47 C21 P1 106.7(8) . .
C71 O13 Er1 150.5(12) . .
C34 C24 C92 108.7(11) . .
C34 C24 C146 111.8(13) . .
C92 C24 C146 109.5(13) . .
C34 C24 P2 108.5(10) . .
C92 C24 P2 108.7(9) . .
C146 C24 P2 109.5(9) . .
P3 O14 Co4 132(3) . .
P3 O14 Er3 92.2(17) . .
Co4 O14 Er3 113(2) . .
P3' O14' Co4 129(2) . .
P3' O14' Er3 97.7(14) . .
Co4 O14' Er3 113.2(14) . .
C59 O16 Er3 160.6(10) . .
C100 C27 H27A 109.5 . .
C100 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C100 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C53 O11 Er2 138.4(8) . .
C74 C29 C46 112.4(18) . .
C74 C29 C71 110.8(13) . .
C46 C29 C71 107.3(12) . .
C74 C29 C61 109.9(14) . .
C46 C29 C61 110.1(15) . .
C71 C29 C61 106.1(16) . .
C59 O17 Co4 121.3(10) . .
C24 C34 H34A 109.5 . .
C24 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C24 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C63 O19 Er3 138.1(8) . .
C63 O18 Er4 123(2) . .
C63 O18' Er4' 141.3(19) . .
C21 C38 H38A 109.5 . .
C21 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C21 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C42 O15 C42' 10(3) . .
C42 O15 Co4 112(2) . .
C42' O15 Co4 110.0(14) . .
C21 C47 H47A 109.5 . .
C21 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C21 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C29 C46 H46A 109.5 . .
C29 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C29 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C71 O12 Co2 118(4) . .
C71 O12' Co2 127(4) . .
O11 C53 O10 121.7(10) . .
O11 C53 C100 119.1(10) . .
O10 C53 C100 119.2(9) . .
C60 C54 H54B 108.9 . .
C60 C54 H54C 108.2 . .
H54B C54 H54C 107.7 . .
C60 C54 H54A 114.9 . .
H54B C54 H54A 108.3 . .
H54C C54 H54A 108.6 . .
C60 C58 H58A 109.5 . .
C60 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C60 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O16 C59 O17 121.1(14) . .
O16 C59 C127 114.7(12) . .
O17 C59 C127 124.1(12) . .
C54 C60 C58 110.7(13) . .
C54 C60 C62 109.8(13) . .
C58 C60 C62 111.7(12) . .
C54 C60 P3 110.8(13) . .
C58 C60 P3 105.1(11) . .
C62 C60 P3 108.6(13) . .
C54 C60 P3' 107.6(13) . .
C58 C60 P3' 111.1(12) . .
C62 C60 P3' 105.7(13) . .
P3 C60 P3' 5.9(14) . .
C29 C61 H61A 109.5 . .
C29 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C29 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O18' C63 O19 118.5(17) . .
O18' C63 O18 20(2) . .
O19 C63 O18 127.4(18) . .
O18' C63 C97 121.7(18) . .
O19 C63 C97 118.1(12) . .
O18 C63 C97 114.2(19) . .
O12' C71 O13 121(3) . .
O12' C71 O12 10(5) . .
O13 C71 O12 125(4) . .
O12' C71 C29 121(3) . .
O13 C71 C29 117.8(18) . .
O12 C71 C29 115(3) . .
C29 C74 H74A 109.5 . .
C29 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C29 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C97 C82 H82A 109.5 . .
C97 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C97 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C97 C87 H87A 109.5 . .
C97 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C97 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C24 C92 H92A 109.5 . .
C24 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C24 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C100 C93 H93A 109.5 . .
C100 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C100 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C97 C95 H95A 109.5 . .
C97 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C97 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C87 C97 C63 109.3(12) . .
C87 C97 C95 112.4(13) . .
C63 C97 C95 109.3(12) . .
C87 C97 C82 111.0(13) . .
C63 C97 C82 105.5(12) . .
C95 C97 C82 109.2(13) . .
C27 C100 C93 117.5(15) . .
C27 C100 C53 112.4(12) . .
C93 C100 C53 113.0(11) . .
C27 C100 C150 104.5(13) . .
C93 C100 C150 105.7(14) . .
C53 C100 C150 102.0(13) . .
C21 C103 H10A 109.5 . .
C21 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C21 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
O20 C50 O24 101(3) . .
O20 C50 O24' 115(2) . .
O24 C50 O24' 16(3) . .
O20 C50 O20' 36(2) . .
O24 C50 O20' 123(2) . .
O24' C50 O20' 131(2) . .
O20 C50 C45 125.0(19) . .
O24 C50 C45 124(2) . .
O24' C50 C45 114.5(16) . .
O20' C50 C45 112.8(14) . .
C24 C146 H14A 109.5 . .
C24 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C24 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
C100 C150 H15A 109.5 . .
C100 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C100 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C75 O25 Er1 159(2) . .
C75 O25 Er2 94.1(13) . .
Er1 O25 Er2 101.2(11) . .
C75 O26 Er2 98.5(13) . .
O25 C75 O26 117.5(13) . .
O25 C75 C4 122.9(18) . .
O26 C75 C4 119.3(18) . .
C75 C4 C37 111.4(17) . .
C75 C4 C77 109.0(17) . .
C37 C4 C77 109.9(17) . .
C75 C4 C36 108.8(16) . .
C37 C4 C36 108.9(17) . .
C77 C4 C36 108.7(17) . .
C4 C36 H36A 109.5 . .
C4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C4 C37 H37A 109.5 . .
C4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C4 C77 H77A 109.5 . .
C4 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C4 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75' O25' Er2 94.1(13) . .
C75' O25' Er1 151.0(16) . .
Er2 O25' Er1 102.7(7) . .
C75' O26' Er2 98.5(12) . .
O25' C75' O26' 112.6(17) . .
O25' C75' C4' 127.3(16) . .
O26' C75' C4' 119.9(15) . .
O25' C75' Er2 58.8(12) . .
O26' C75' Er2 54.5(10) . .
C4' C75' Er2 166.3(14) . .
C37' C4' C36' 110.8(14) . .
C37' C4' C77' 109.5(14) . .
C36' C4' C77' 111.0(14) . .
C37' C4' C75' 109.8(14) . .
C36' C4' C75' 108.9(14) . .
C77' C4' C75' 106.7(14) . .
C4' C77' H77D 109.5 . .
C4' C77' H77E 109.5 . .
H77D C77' H77E 109.5 . .
C4' C77' H77F 109.5 . .
H77D C77' H77F 109.5 . .
H77E C77' H77F 109.5 . .
C4' C37' H37D 109.5 . .
C4' C37' H37E 109.5 . .
H37D C37' H37E 109.5 . .
C4' C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
C4' C36' H36D 109.5 . .
C4' C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C4' C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C39 C127 C59 113.1(13) . .
C39 C127 C3 114.2(13) . .
C59 C127 C3 109.3(11) . .
C39 C127 C2 108.5(12) . .
C59 C127 C2 105.8(12) . .
C3 C127 C2 105.3(12) . .
C127 C39 H39A 109.5 . .
C127 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C127 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C127 C2 H2A 109.5 . .
C127 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C127 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C127 C3 H3A 109.5 . .
C127 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C127 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
H2D C2' H2E 109.5 . .
H2D C2' H2F 109.5 . .
H2E C2' H2F 109.5 . .
H39D C39' H39E 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 C48 109.7(12) . .
C43 C45 C44 109.1(11) . .
C48 C45 C44 109.1(11) . .
C43 C45 C50 110.8(11) . .
C48 C45 C50 108.8(11) . .
C44 C45 C50 109.2(12) . .
C45 C43 H43A 109.5 . .
C45 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C45 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O31 N1 O33 119(2) . .
O31 N1 O32 123(2) . .
O33 N1 O32 117.8(17) . .
O31 N1 O30 16.3(14) . 2_656
O33 N1 O30 123.8(19) . 2_656
O32 N1 O30 116.4(17) . 2_656
O30 O31 N1 130(5) 2_656 .
O30 O31 N2 34(3) 2_656 2_656
N1 O31 N2 95.6(18) . 2_656
N1 O32 Co3 123.4(12) . .
N1 O32 Co1 86.3(11) . .
Co3 O32 Co1 150.2(8) . .
N1 O33 Co1 96.6(13) . .
O30 N2 O28 121(2) . .
O30 N2 O29 123(3) . .
O28 N2 O29 116(2) . .
O30 N2 O31 16.6(14) . 2_656
O28 N2 O31 127(2) . 2_656
O29 N2 O31 115(2) . 2_656
N2 O28 Co3 96.8(15) . .
O29 O29 N2 150(3) 2_656 .
O29 O29 Co3 84(2) 2_656 2_656
N2 O29 Co3 123.2(15) . 2_656
O29 O29 Co3 67.4(18) 2_656 .
N2 O29 Co3 86.3(14) . .
Co3 O29 Co3 150.5(7) 2_656 .
O31 O30 N2 129(5) 2_656 .
O31 O30 N1 34(3) 2_656 2_656
N2 O30 N1 95.3(18) . 2_656
O31' N1' O33' 118(2) . .
O31' N1' O32' 126(2) . .
O33' N1' O32' 115.5(18) . .
O31' N1' O30' 14.2(16) . 2_656
O33' N1' O30' 127.8(18) . 2_656
O32' N1' O30' 115.6(17) . 2_656
O30' O31' N1' 135(5) 2_656 .
O30' O31' N2' 42(4) 2_656 2_656
N1' O31' N2' 96(2) . 2_656
N1' O32' Co1 123.6(13) . .
N1' O32' Co3 87.1(12) . .
Co1 O32' Co3 149.1(8) . .
N1' O33' Co3 98.7(14) . .
O30' N2' O29' 120(2) . .
O30' N2' O28' 124(2) . .
O29' N2' O28' 116.0(19) . .
O30' N2' O31' 19.2(15) . 2_656
O29' N2' O31' 120.8(18) . 2_656
O28' N2' O31' 120.1(19) . 2_656
O28' O28' N2' 144(2) 2_656 .
O28' O28' Co1 90.7(16) 2_656 2_656
N2' O28' Co1 122.9(14) . 2_656
O28' O28' Co1 61.5(15) 2_656 .
N2' O28' Co1 85.6(12) . .
Co1 O28' Co1 151.6(7) 2_656 .
N2' O29' Co1 99.5(13) . .
O31' O30' N2' 119(5) 2_656 .
O31' O30' N1' 31(4) 2_656 2_656
N2' O30' N1' 91(2) . 2_656
C42 O8 Er2 137(3) . .
O15 C42 O8 113(4) . .
O15 C42 C32 117(3) . .
O8 C42 C32 127(2) . .
C51 C32 C40 113.6(18) . .
C51 C32 C42 107(2) . .
C40 C32 C42 104.4(19) . .
C51 C32 C41 114.1(18) . .
C40 C32 C41 111.8(18) . .
C42 C32 C41 105.3(19) . .
C32 C51 H51A 109.5 . .
C32 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C32 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C32 C40 H40A 109.5 . .
C32 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C32 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C32 C41 H41A 109.5 . .
C32 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C32 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42' O8' Er2 156(2) . .
C32' C51' H51D 109.5 . .
C32' C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
C32' C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C40' C32' C51' 106.6(17) . .
C40' C32' C42' 113.2(16) . .
C51' C32' C42' 110.8(17) . .
C32' C40' H40D 109.5 . .
C32' C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C32' C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
O8' C42' O15 127(3) . .
O8' C42' C32' 112(2) . .
O15 C42' C32' 120.6(17) . .
H1WA O1W H1WB 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O25 2.12(2) .
Er1 O6 2.192(7) 2_656
Er1 O13 2.212(9) .
Er1 O10 2.244(8) .
Er1 O3 2.328(7) .
Er1 O2 2.376(7) .
Er1 O25' 2.409(15) .
Er1 O4 2.451(8) .
Er1 P1 3.050(3) .
Er1 Co1 3.4738(15) .
Er1 Er2 3.7609(9) .
Er2 O8' 2.18(2) .
Er2 O7 2.194(9) .
Er2 O11 2.253(7) .
Er2 O26' 2.31(2) .
Er2 O3 2.325(7) .
Er2 O5 2.377(8) .
Er2 O25' 2.41(2) .
Er2 O45 2.442(7) .
Er2 O8 2.49(3) .
Er2 O26 2.63(3) .
Er2 O25 2.72(3) .
Er2 C75' 2.81(2) .
Er3 O9 2.215(8) .
Er3 O16 2.252(10) .
Er3 O34 2.26(2) .
Er3 O19 2.263(9) .
Er3 O22 2.29(2) .
Er3 O14' 2.36(3) .
Er3 O46 2.377(7) .
Er3 O34' 2.39(2) .
Er3 O38' 2.394(16) .
Er3 O22' 2.545(19) .
Er3 O14 2.58(4) .
Er3 C81' 2.866(17) .
Er4 O38 2.13(2) .
Er4 O36 2.17(2) 2_656
Er4 O34 2.26(3) .
Er4 O18 2.27(3) .
Er4 O22 2.33(3) .
Er4 O23 2.41(3) .
Er4 C81 2.45(2) .
Er4 O20 2.53(3) .
Er4 O21 2.63(3) .
Er4 P4 3.194(16) .
Er4 Co3 3.381(5) .
O34 Co3 2.227(4) .
O34 H34D 1.0000 .
C81 O38 1.283(9) .
C81 O22 1.289(10) .
C81 C90 1.494(9) .
C90 C85 1.503(9) .
C90 C91 1.516(19) .
C90 C88 1.531(18) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
Er4' O20' 2.127(19) .
Er4' O36' 2.233(18) 2_656
Er4' O18' 2.34(2) .
Er4' O22' 2.344(16) .
Er4' O21' 2.39(2) .
Er4' O34' 2.400(17) .
Er4' O23' 2.44(2) .
Er4' P4' 3.020(10) .
O34' Co3 1.987(12) .
O34' H34E 1.0000 .
C81' O38' 1.289(10) .
C81' O22' 1.289(10) .
C81' C90' 1.489(10) .
C90' C88' 1.501(17) .
C90' C85' 1.508(9) .
C90' C91' 1.522(17) .
C91' H91D 0.9800 .
C91' H91E 0.9800 .
C91' H91F 0.9800 .
C85' H85D 0.9800 .
C85' H85E 0.9800 .
C85' H85F 0.9800 .
C88' H88D 0.9800 .
C88' H88E 0.9800 .
C88' H88F 0.9800 .
Co1 O2 2.061(7) .
Co1 O3 2.063(7) .
Co1 O5 2.073(8) .
Co1 O29' 2.086(17) .
Co1 O28' 2.087(16) 2_656
Co1 O33 2.101(16) .
Co1 O32' 2.119(15) .
Co1 O32 2.283(15) .
Co1 O28' 2.374(16) .
Co2 O12' 1.93(6) 2_656
Co2 O12' 1.93(6) .
Co2 O12 1.96(8) .
Co2 O12 1.96(8) 2_656
Co2 O4 1.997(8) 2_656
Co2 O4 1.997(8) .
Co3 O46 2.010(9) .
Co3 O23 2.04(3) .
Co3 O33' 2.072(19) .
Co3 O28 2.09(2) .
Co3 O23' 2.086(18) .
Co3 O32 2.122(15) .
Co3 O29 2.124(19) 2_656
Co3 O29 2.288(18) .
Co3 O32' 2.298(15) .
Co4 O14 1.86(4) .
Co4 O17 1.946(9) .
Co4 O15 1.998(11) .
Co4 O45 2.027(9) .
Co4 O14' 2.10(3) .
Co5 O21 1.82(3) 2_656
Co5 O21 1.82(3) .
Co5 O24 1.89(5) .
Co5 O24 1.89(5) 2_656
Co5 O24' 2.00(3) 2_656
Co5 O24' 2.00(3) .
Co5 O21' 2.14(2) .
Co5 O21' 2.14(2) 2_656
P1 O6 1.511(8) .
P1 O2 1.528(8) .
P1 O4 1.545(8) .
P1 C21 1.809(11) .
P2 O9 1.504(9) .
P2 O45 1.532(9) .
P2 O5 1.535(8) .
P2 C24 1.819(13) .
P3 O7 1.48(3) .
P3 O14 1.59(5) .
P3 O46 1.65(2) .
P3 C60 1.82(4) .
P3' O46 1.46(2) .
P3' O14' 1.55(4) .
P3' O7 1.56(3) .
P3' C60 1.84(3) .
P4 O36 1.532(18) .
P4 O23 1.535(19) .
P4 O21 1.539(19) .
P4 C55 1.82(4) .
O36 Er4 2.17(2) 2_656
C55 C57 1.52(3) .
C55 C56 1.53(3) .
C55 C80 1.53(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
P4' O36' 1.504(18) .
P4' O23' 1.540(18) .
P4' O21' 1.542(16) .
P4' C55' 1.80(2) .
O36' Er4' 2.233(18) 2_656
C55' C80' 1.538(19) .
C55' C57' 1.541(19) .
C55' C56' 1.545(19) .
C80' H80D 0.9800 .
C80' H80E 0.9800 .
C80' H80F 0.9800 .
C57' H57D 0.9800 .
C57' H57E 0.9800 .
C57' H57F 0.9800 .
C56' H56D 0.9800 .
C56' H56E 0.9800 .
C56' H56F 0.9800 .
O3 H3D 1.0000 .
O6 Er1 2.192(7) 2_656
O10 C53 1.285(9) .
O20 C50 1.18(3) .
O20' C50 1.38(2) .
O24 C50 1.18(6) .
O24' C50 1.30(4) .
C21 C38 1.515(18) .
C21 C103 1.52(2) .
C21 C47 1.560(18) .
O13 C71 1.273(18) .
C24 C34 1.51(2) .
C24 C92 1.524(17) .
C24 C146 1.54(2) .
O16 C59 1.244(13) .
C27 C100 1.453(19) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O11 C53 1.280(8) .
C29 C74 1.47(2) .
C29 C46 1.50(2) .
C29 C71 1.54(2) .
C29 C61 1.55(2) .
O17 C59 1.245(13) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O19 C63 1.261(17) .
O18 C63 1.37(4) .
O18' C63 1.18(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O15 C42 1.19(2) .
O15 C42' 1.31(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O12 C71 1.31(9) .
O12' C71 1.21(6) .
C53 C100 1.508(16) .
C54 C60 1.498(9) .
C54 H54B 0.9590 .
C54 H54C 0.9653 .
C54 H54A 0.9586 .
C58 C60 1.503(9) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C127 1.507(19) .
C60 C62 1.505(9) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C97 1.525(17) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C82 C97 1.54(2) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C87 C97 1.52(2) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C48 C45 1.493(16) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C100 1.48(2) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C95 C97 1.529(19) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C100 C150 1.63(2) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C50 C45 1.51(2) .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
O25 C75 1.283(9) .
O26 C75 1.289(9) .
C75 C4 1.485(10) .
C4 C37 1.50(3) .
C4 C77 1.51(3) .
C4 C36 1.52(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
O25' C75' 1.282(10) .
O26' C75' 1.289(10) .
C75' C4' 1.488(10) .
C4' C37' 1.46(2) .
C4' C36' 1.47(2) .
C4' C77' 1.48(2) .
C77' H77D 0.9800 .
C77' H77E 0.9800 .
C77' H77F 0.9800 .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C127 C39 1.489(9) .
C127 C3 1.518(16) .
C127 C2 1.580(18) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C2' H2D 0.9800 .
C2' H2E 0.9800 .
C2' H2F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C44 C45 1.499(16) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C43 1.491(15) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 O31 1.23(3) .
N1 O33 1.23(2) .
N1 O32 1.31(2) .
N1 O30 1.70(3) 2_656
O31 O30 0.62(2) 2_656
O31 N2 1.70(3) 2_656
N2 O30 1.23(3) .
N2 O28 1.27(3) .
N2 O29 1.33(3) .
N2 O31 1.70(3) 2_656
O29 O29 1.10(3) 2_656
O29 Co3 2.124(19) 2_656
O30 O31 0.62(2) 2_656
O30 N1 1.70(3) 2_656
N1' O31' 1.22(3) .
N1' O33' 1.25(3) .
N1' O32' 1.29(2) .
N1' O30' 1.69(3) 2_656
O31' O30' 0.59(2) 2_656
O31' N2' 1.57(3) 2_656
N2' O30' 1.20(3) .
N2' O29' 1.28(3) .
N2' O28' 1.31(2) .
N2' O31' 1.57(3) 2_656
O28' O28' 1.11(3) 2_656
O28' Co1 2.087(16) 2_656
O30' O31' 0.59(2) 2_656
O30' N1' 1.69(3) 2_656
O8 C42 1.22(2) .
C42 C32 1.55(6) .
C32 C51 1.512(9) .
C32 C40 1.553(19) .
C32 C41 1.558(19) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O8' C42' 1.209(19) .
C51' C32' 1.486(9) .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C32' C40' 1.482(19) .
C32' C42' 1.52(4) .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
O1W H1WA 0.8499 .
O1W H1WB 0.8546 .
