#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117284.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_4117284
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 H224 Co8 N4 O74 P8 Y8'
_chemical_formula_weight         4241.43
_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                 101.427(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.477(7)
_cell_length_b                   20.541(5)
_cell_length_c                   25.020(6)
_cell_measurement_temperature    100(2)
_cell_volume                     17871(7)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.6445
_exptl_absorpt_correction_T_min  0.1770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             8656
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.356
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         15399
_refine_ls_number_restraints     2068
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+843.2839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2824
_reflns_number_gt                9372
_reflns_number_total             15399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_017.cif
_cod_data_source_block           com
_cod_database_code               4117284
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
Y1 Y 0.55918(4) 1.66536(7) 0.83646(6) 0.0465(4) Uani 1 1 d U . .
Y2 Y 0.63299(4) 1.53740(10) 0.88933(6) 0.0708(5) Uani 1 1 d U . .
Y3 Y 0.65063(5) 1.29353(9) 0.82047(7) 0.0728(6) Uani 1 1 d DU . .
Y4 Y 0.58516(18) 1.1611(3) 0.7795(3) 0.0621(11) Uani 0.508(5) 1 d PDU . 1
O34 O 0.5926(6) 1.2710(12) 0.7621(14) 0.057(3) Uani 0.508(5) 1 d PDU . 1
H34D H 0.5897 1.2849 0.7232 0.069 Uiso 0.508(5) 1 calc PR . 1
C81 C 0.6374(7) 1.1296(9) 0.8532(7) 0.100(3) Uani 0.508(5) 1 d PDU . 1
C90 C 0.6740(6) 1.0982(12) 0.8824(9) 0.110(4) Uani 0.508(5) 1 d PDU . 1
O22 O 0.6387(8) 1.1928(9) 0.8509(11) 0.089(2) Uani 0.508(5) 1 d PDU . 1
O38 O 0.6090(6) 1.0913(12) 0.8336(10) 0.108(4) Uani 0.508(5) 1 d PDU . 1
C88 C 0.6649(9) 1.0318(13) 0.9056(13) 0.130(6) Uani 0.508(5) 1 d PDU . 1
H88A H 0.6451 1.0374 0.9276 0.195 Uiso 0.508(5) 1 calc PR . 1
H88B H 0.6883 1.0140 0.9285 0.195 Uiso 0.508(5) 1 calc PR . 1
H88C H 0.6556 1.0016 0.8756 0.195 Uiso 0.508(5) 1 calc PR . 1
C85 C 0.7001(7) 1.0881(18) 0.8420(12) 0.125(7) Uani 0.508(5) 1 d PDU . 1
H85A H 0.7042 1.1297 0.8250 0.187 Uiso 0.508(5) 1 calc PR . 1
H85B H 0.6881 1.0572 0.8138 0.187 Uiso 0.508(5) 1 calc PR . 1
H85C H 0.7248 1.0706 0.8611 0.187 Uiso 0.508(5) 1 calc PR . 1
C91 C 0.6931(8) 1.1411(16) 0.9297(11) 0.112(6) Uani 0.508(5) 1 d PDU . 1
H91A H 0.6733 1.1615 0.9464 0.169 Uiso 0.508(5) 1 calc PR . 1
H91B H 0.7083 1.1749 0.9162 0.169 Uiso 0.508(5) 1 calc PR . 1
H91C H 0.7100 1.1144 0.9569 0.169 Uiso 0.508(5) 1 calc PR . 1
Y4' Y 0.56984(19) 1.1632(3) 0.7572(3) 0.0621(11) Uani 0.492(5) 1 d PU . 2
O34' O 0.5880(8) 1.2751(14) 0.7669(15) 0.052(2) Uani 0.492(5) 1 d PU . 2
H34E H 0.5850 1.2968 0.7305 0.063 Uiso 0.492(5) 1 calc PR . 2
C81' C 0.6543(7) 1.1674(12) 0.8733(12) 0.097(3) Uani 0.492(5) 1 d PDU . 2
O22' O 0.6241(7) 1.1770(14) 0.8348(11) 0.085(2) Uani 0.492(5) 1 d PDU . 2
O38' O 0.6809(7) 1.2113(12) 0.8834(11) 0.094(3) Uani 0.492(5) 1 d PDU . 2
C90' C 0.6655(7) 1.1030(12) 0.8996(10) 0.110(4) Uani 0.492(5) 1 d PDU . 2
C91' C 0.6345(11) 1.0535(14) 0.8787(17) 0.125(6) Uani 0.492(5) 1 d PDU . 2
H91D H 0.6437 1.0099 0.8906 0.188 Uiso 0.492(5) 1 calc PR . 2
H91E H 0.6283 1.0550 0.8387 0.188 Uiso 0.492(5) 1 calc PR . 2
H91F H 0.6115 1.0636 0.8931 0.188 Uiso 0.492(5) 1 calc PR . 2
C85' C 0.7025(9) 1.0792(19) 0.8852(16) 0.125(6) Uani 0.492(5) 1 d PDU . 2
H85D H 0.7080 1.0350 0.8993 0.188 Uiso 0.492(5) 1 calc PR . 2
H85E H 0.7237 1.1082 0.9017 0.188 Uiso 0.492(5) 1 calc PR . 2
H85F H 0.7001 1.0792 0.8455 0.188 Uiso 0.492(5) 1 calc PR . 2
C88' C 0.6710(11) 1.1045(19) 0.9602(11) 0.124(7) Uani 0.492(5) 1 d PDU . 2
H88D H 0.6807 1.0623 0.9751 0.187 Uiso 0.492(5) 1 calc PR . 2
H88E H 0.6463 1.1135 0.9707 0.187 Uiso 0.492(5) 1 calc PR . 2
H88F H 0.6894 1.1387 0.9747 0.187 Uiso 0.492(5) 1 calc PR . 2
Co1 Co 0.56196(5) 1.51430(8) 0.77450(7) 0.0383(4) Uani 1 1 d . . .
Co2 Co 0.5000 1.78499(14) 0.7500 0.0692(10) Uani 1 2 d S . .
Co3 Co 0.55190(6) 1.31284(9) 0.81022(8) 0.0554(6) Uani 1 1 d D . .
Co4 Co 0.70934(7) 1.41767(18) 0.90866(11) 0.1004(11) Uani 1 1 d . . .
Co5 Co 0.5000 1.04184(16) 0.7500 0.1094(15) Uani 1 2 d SU . .
P1 P 0.54270(10) 1.66327(17) 0.71217(15) 0.0433(8) Uani 1 1 d U . .
P2 P 0.65616(11) 1.4641(2) 0.79471(16) 0.0571(10) Uani 1 1 d U . .
P3 P 0.6268(6) 1.3737(10) 0.9154(8) 0.0674(17) Uani 0.50 1 d PU . 1
P3' P 0.6203(6) 1.3615(10) 0.9081(8) 0.0674(17) Uani 0.50 1 d PU . 2
P4 P 0.5033(4) 1.1633(6) 0.8178(4) 0.058(2) Uani 0.508(5) 1 d PDU . 1
O23 O 0.5348(7) 1.2143(13) 0.8160(9) 0.057(3) Uani 0.508(5) 1 d PU . 1
O36 O 0.4624(7) 1.1834(11) 0.7879(10) 0.055(3) Uani 0.508(5) 1 d PU . 1
O21 O 0.5195(7) 1.1040(12) 0.7920(9) 0.062(3) Uani 0.508(5) 1 d PU . 1
C55 C 0.5005(6) 1.1455(10) 0.8862(12) 0.067(3) Uani 0.508(5) 1 d PDU . 1
C56 C 0.4706(9) 1.0905(14) 0.8881(12) 0.071(4) Uani 0.508(5) 1 d PDU . 1
H56A H 0.4692 1.0813 0.9261 0.106 Uiso 0.508(5) 1 calc PR . 1
H56B H 0.4784 1.0511 0.8711 0.106 Uiso 0.508(5) 1 calc PR . 1
H56C H 0.4453 1.1045 0.8682 0.106 Uiso 0.508(5) 1 calc PR . 1
C57 C 0.5399(9) 1.1227(16) 0.9193(10) 0.079(4) Uani 0.508(5) 1 d PDU . 1
H57A H 0.5375 1.1130 0.9568 0.118 Uiso 0.508(5) 1 calc PR . 1
H57B H 0.5590 1.1572 0.9194 0.118 Uiso 0.508(5) 1 calc PR . 1
H57C H 0.5481 1.0834 0.9025 0.118 Uiso 0.508(5) 1 calc PR . 1
C80 C 0.4876(9) 1.2066(15) 0.9145(10) 0.072(4) Uani 0.508(5) 1 d PDU . 1
H80A H 0.4860 1.1958 0.9521 0.108 Uiso 0.508(5) 1 calc PR . 1
H80B H 0.4624 1.2210 0.8946 0.108 Uiso 0.508(5) 1 calc PR . 1
H80C H 0.5064 1.2416 0.9146 0.108 Uiso 0.508(5) 1 calc PR . 1
P4' P 0.5188(3) 1.1664(6) 0.8413(5) 0.057(2) Uani 0.492(5) 1 d PDU . 2
O23' O 0.5484(7) 1.2188(13) 0.8353(10) 0.057(3) Uani 0.492(5) 1 d PU . 2
O21' O 0.5345(7) 1.1049(12) 0.8155(9) 0.061(3) Uani 0.492(5) 1 d PU . 2
O36' O 0.4789(8) 1.1831(12) 0.8124(10) 0.054(3) Uani 0.492(5) 1 d PU . 2
C55' C 0.5180(6) 1.1504(11) 0.9118(13) 0.068(4) Uani 0.492(5) 1 d PDU . 2
C80' C 0.5061(9) 1.2144(16) 0.9365(11) 0.072(4) Uani 0.492(5) 1 d PDU . 2
H80D H 0.5047 1.2073 0.9747 0.108 Uiso 0.492(5) 1 calc PR . 2
H80E H 0.4810 1.2284 0.9160 0.108 Uiso 0.492(5) 1 calc PR . 2
H80F H 0.5253 1.2482 0.9342 0.108 Uiso 0.492(5) 1 calc PR . 2
C57' C 0.5587(9) 1.1287(16) 0.9401(11) 0.079(4) Uani 0.492(5) 1 d PDU . 2
H57D H 0.5589 1.1187 0.9785 0.118 Uiso 0.492(5) 1 calc PR . 2
H57E H 0.5771 1.1637 0.9379 0.118 Uiso 0.492(5) 1 calc PR . 2
H57F H 0.5661 1.0897 0.9220 0.118 Uiso 0.492(5) 1 calc PR . 2
C56' C 0.4881(9) 1.0958(14) 0.9128(12) 0.071(4) Uani 0.492(5) 1 d PDU . 2
H56D H 0.4866 1.0859 0.9507 0.106 Uiso 0.492(5) 1 calc PR . 2
H56E H 0.4958 1.0566 0.8954 0.106 Uiso 0.492(5) 1 calc PR . 2
H56F H 0.4628 1.1103 0.8931 0.106 Uiso 0.492(5) 1 calc PR . 2
O2 O 0.5606(2) 1.6106(4) 0.7531(4) 0.0412(17) Uani 1 1 d U . .
O3 O 0.5678(3) 1.5539(5) 0.8517(4) 0.0474(17) Uani 1 1 d U . .
H3D H 0.5499 1.5346 0.8738 0.057 Uiso 1 1 calc R . .
O4 O 0.5431(3) 1.7235(4) 0.7497(4) 0.0510(18) Uani 1 1 d U . .
O5 O 0.6212(3) 1.5075(5) 0.7954(4) 0.0538(19) Uani 1 1 d U . .
O6 O 0.5030(2) 1.6476(4) 0.6811(4) 0.0419(18) Uani 1 1 d U . .
O7 O 0.6131(3) 1.4384(6) 0.9060(4) 0.0673(18) Uani 1 1 d U . .
O9 O 0.6466(3) 1.3929(5) 0.7856(4) 0.0552(18) Uani 1 1 d U . .
O10 O 0.5642(3) 1.6565(6) 0.9278(4) 0.065(2) Uani 1 1 d DU . .
O46 O 0.6007(3) 1.3224(6) 0.8667(4) 0.067(2) Uani 1 1 d U . .
O45 O 0.6813(3) 1.4774(6) 0.8514(4) 0.070(2) Uani 1 1 d U . .
O20 O 0.5729(10) 1.0614(14) 0.7274(14) 0.102(4) Uani 0.508(5) 1 d PU . 1
O20' O 0.5890(10) 1.0587(14) 0.7554(14) 0.102(4) Uani 0.492(5) 1 d PU . 2
O24 O 0.5293(10) 0.9847(16) 0.7158(15) 0.108(5) Uani 0.508(5) 1 d PU . 1
O24' O 0.5456(10) 0.9813(17) 0.7422(16) 0.107(5) Uani 0.492(5) 1 d PU . 2
C21 C 0.5734(4) 1.6760(8) 0.6638(6) 0.061(3) Uani 1 1 d U . .
O13 O 0.5532(4) 1.7691(6) 0.8597(6) 0.096(3) Uani 1 1 d U . .
C24 C 0.6821(5) 1.4912(9) 0.7433(7) 0.072(3) Uani 1 1 d U . .
O14 O 0.6692(8) 1.3625(17) 0.9105(12) 0.070(3) Uani 0.508(5) 1 d PU . 1
O14' O 0.6611(9) 1.3458(17) 0.9022(13) 0.069(3) Uani 0.492(5) 1 d PU . 2
O16 O 0.7154(4) 1.3054(8) 0.8358(6) 0.107(3) Uani 1 1 d DU . .
C27 C 0.5289(5) 1.6349(10) 1.0139(7) 0.080(5) Uani 1 1 d U . .
H27A H 0.5217 1.6318 1.0497 0.121 Uiso 1 1 calc R . .
H27B H 0.5126 1.6057 0.9883 0.121 Uiso 1 1 calc R . .
H27C H 0.5252 1.6798 1.0006 0.121 Uiso 1 1 calc R . .
O11 O 0.6110(3) 1.5843(6) 0.9583(4) 0.078(2) Uani 1 1 d DU . .
C29 C 0.5468(7) 1.8698(9) 0.9026(9) 0.099(4) Uani 1 1 d U . .
O17 O 0.7527(4) 1.3764(8) 0.8849(6) 0.103(3) Uani 1 1 d DU . .
C34 C 0.6560(5) 1.4838(9) 0.6887(6) 0.074(4) Uani 1 1 d U . .
H34A H 0.6696 1.4973 0.6601 0.110 Uiso 1 1 calc R . .
H34B H 0.6332 1.5111 0.6872 0.110 Uiso 1 1 calc R . .
H34C H 0.6482 1.4381 0.6831 0.110 Uiso 1 1 calc R . .
O19 O 0.6664(4) 1.2400(6) 0.7476(5) 0.084(3) Uani 1 1 d U . .
O18 O 0.6163(8) 1.1682(15) 0.7077(11) 0.080(4) Uani 0.508(5) 1 d PU . 1
O18' O 0.6309(8) 1.1632(16) 0.7274(12) 0.079(4) Uani 0.492(5) 1 d PU . 2
C38 C 0.5568(5) 1.7325(8) 0.6249(7) 0.073(4) Uani 1 1 d U . .
H38A H 0.5734 1.7399 0.5985 0.109 Uiso 1 1 calc R . .
H38B H 0.5557 1.7722 0.6463 0.109 Uiso 1 1 calc R . .
H38C H 0.5309 1.7210 0.6055 0.109 Uiso 1 1 calc R . .
O15 O 0.7361(4) 1.4702(9) 0.9704(5) 0.109(4) Uani 1 1 d DU . .
C47 C 0.5733(5) 1.6132(8) 0.6304(6) 0.068(4) Uani 1 1 d U . .
H47A H 0.5899 1.6190 0.6037 0.102 Uiso 1 1 calc R . .
H47B H 0.5470 1.6036 0.6113 0.102 Uiso 1 1 calc R . .
H47C H 0.5830 1.5771 0.6548 0.102 Uiso 1 1 calc R . .
C46 C 0.5729(8) 1.9196(10) 0.8865(9) 0.124(6) Uani 1 1 d U . .
H46A H 0.5809 1.9503 0.9167 0.186 Uiso 1 1 calc R . .
H46B H 0.5594 1.9433 0.8544 0.186 Uiso 1 1 calc R . .
H46C H 0.5956 1.8981 0.8779 0.186 Uiso 1 1 calc R . .
O12 O 0.511(2) 1.837(3) 0.8085(19) 0.086(5) Uani 0.508(5) 1 d PU . 1
O12' O 0.515(2) 1.842(3) 0.819(2) 0.086(5) Uani 0.492(5) 1 d PU . 2
C53 C 0.5807(11) 1.617(2) 0.9689(12) 0.071(3) Uani 0.508(5) 1 d PDU . 1
C53' C 0.5849(12) 1.622(2) 0.9595(15) 0.070(3) Uani 0.492(5) 1 d PDU . 2
C54 C 0.6253(7) 1.2682(13) 0.9847(9) 0.126(6) Uani 1 1 d U . .
H54A H 0.6196 1.2525 1.0193 0.189 Uiso 1 1 calc R . .
H54B H 0.6526 1.2613 0.9846 0.189 Uiso 1 1 calc R . .
H54C H 0.6097 1.2442 0.9544 0.189 Uiso 1 1 calc R . .
C58 C 0.6427(6) 1.3785(13) 1.0221(7) 0.114(6) Uani 1 1 d U . .
H58A H 0.6403 1.3625 1.0582 0.172 Uiso 1 1 calc R . .
H58B H 0.6356 1.4246 1.0188 0.172 Uiso 1 1 calc R . .
H58C H 0.6693 1.3733 1.0175 0.172 Uiso 1 1 calc R . .
C59 C 0.7478(5) 1.3284(9) 0.8545(8) 0.107(3) Uani 1 1 d DU . .
C60 C 0.6162(6) 1.3398(13) 0.9785(7) 0.104(5) Uani 1 1 d U . .
C61 C 0.5103(8) 1.9068(11) 0.9087(10) 0.133(6) Uani 1 1 d U . .
H61A H 0.5165 1.9376 0.9392 0.200 Uiso 1 1 calc R . .
H61B H 0.4909 1.8759 0.9159 0.200 Uiso 1 1 calc R . .
H61C H 0.5003 1.9307 0.8750 0.200 Uiso 1 1 calc R . .
C62 C 0.5743(6) 1.3513(13) 0.9805(7) 0.110(6) Uani 1 1 d U . .
H62A H 0.5685 1.3314 1.0135 0.165 Uiso 1 1 calc R . .
H62B H 0.5580 1.3319 0.9483 0.165 Uiso 1 1 calc R . .
H62C H 0.5694 1.3983 0.9810 0.165 Uiso 1 1 calc R . .
C63 C 0.6516(6) 1.1998(9) 0.7131(8) 0.081(3) Uani 1 1 d U . .
C71 C 0.5360(7) 1.8214(9) 0.8565(9) 0.088(3) Uani 1 1 d U . .
C74 C 0.5625(8) 1.8375(10) 0.9544(9) 0.115(6) Uani 1 1 d U . .
H74A H 0.5693 1.8703 0.9832 0.172 Uiso 1 1 calc R . .
H74B H 0.5855 1.8128 0.9509 0.172 Uiso 1 1 calc R . .
H74C H 0.5432 1.8078 0.9638 0.172 Uiso 1 1 calc R . .
C82 C 0.7027(6) 1.1416(9) 0.6809(8) 0.100(5) Uani 1 1 d U . .
H82A H 0.7214 1.1595 0.7115 0.150 Uiso 1 1 calc R . .
H82B H 0.7154 1.1331 0.6502 0.150 Uiso 1 1 calc R . .
H82C H 0.6922 1.1009 0.6921 0.150 Uiso 1 1 calc R . .
C87 C 0.6403(6) 1.1650(10) 0.6156(9) 0.100(5) Uani 1 1 d U . .
H87A H 0.6196 1.1970 0.6052 0.150 Uiso 1 1 calc R . .
H87B H 0.6294 1.1242 0.6263 0.150 Uiso 1 1 calc R . .
H87C H 0.6527 1.1568 0.5846 0.150 Uiso 1 1 calc R . .
C48 C 0.6387(6) 0.9696(10) 0.7489(10) 0.141(6) Uani 1 1 d DU . .
H48A H 0.6575 0.9402 0.7378 0.212 Uiso 1 1 calc R . .
H48B H 0.6384 0.9628 0.7876 0.212 Uiso 1 1 calc R . .
H48C H 0.6458 1.0148 0.7431 0.212 Uiso 1 1 calc R . .
C92 C 0.7184(5) 1.4508(9) 0.7470(7) 0.078(4) Uani 1 1 d U . .
H92A H 0.7320 1.4646 0.7185 0.117 Uiso 1 1 calc R . .
H92B H 0.7115 1.4047 0.7420 0.117 Uiso 1 1 calc R . .
H92C H 0.7350 1.4570 0.7829 0.117 Uiso 1 1 calc R . .
C93 C 0.5814(6) 1.5571(11) 1.0494(7) 0.091(5) Uani 1 1 d U . .
H93A H 0.5722 1.5577 1.0838 0.137 Uiso 1 1 calc R . .
H93B H 0.6096 1.5548 1.0571 0.137 Uiso 1 1 calc R . .
H93C H 0.5709 1.5191 1.0279 0.137 Uiso 1 1 calc R . .
C95 C 0.6864(6) 1.2550(9) 0.6480(8) 0.085(5) Uani 1 1 d U . .
H95A H 0.7055 1.2709 0.6789 0.128 Uiso 1 1 calc R . .
H95B H 0.6657 1.2872 0.6386 0.128 Uiso 1 1 calc R . .
H95C H 0.6986 1.2481 0.6166 0.128 Uiso 1 1 calc R . .
C97 C 0.6697(6) 1.1912(9) 0.6633(8) 0.084(3) Uani 1 1 d U . .
C100 C 0.5690(5) 1.6164(10) 1.0187(7) 0.076(3) Uani 1 1 d U . .
C103 C 0.6134(5) 1.6927(10) 0.6930(8) 0.087(5) Uani 1 1 d U . .
H10A H 0.6298 1.6996 0.6663 0.130 Uiso 1 1 calc R . .
H10B H 0.6237 1.6568 0.7174 0.130 Uiso 1 1 calc R . .
H10C H 0.6127 1.7325 0.7144 0.130 Uiso 1 1 calc R . .
C50 C 0.5720(6) 1.0019(9) 0.7330(9) 0.110(4) Uani 1 1 d DU . .
C146 C 0.6934(6) 1.5644(10) 0.7537(9) 0.098(5) Uani 1 1 d U . .
H14A H 0.7073 1.5794 0.7259 0.147 Uiso 1 1 calc R . .
H14B H 0.7098 1.5690 0.7899 0.147 Uiso 1 1 calc R . .
H14C H 0.6700 1.5905 0.7519 0.147 Uiso 1 1 calc R . .
C150 C 0.5942(6) 1.6754(12) 1.0508(8) 0.106(5) Uani 1 1 d U . .
H15A H 0.5887 1.6793 1.0876 0.159 Uiso 1 1 calc R . .
H15B H 0.5875 1.7162 1.0309 0.159 Uiso 1 1 calc R . .
H15C H 0.6216 1.6663 1.0535 0.159 Uiso 1 1 calc R . .
O25 O 0.6203(5) 1.6613(14) 0.8485(12) 0.071(2) Uani 0.508(5) 1 d PDU . 1
O26 O 0.6803(5) 1.6324(14) 0.8791(10) 0.089(2) Uani 0.508(5) 1 d PDU . 1
C75 C 0.6556(6) 1.6791(11) 0.8651(13) 0.080(3) Uani 0.508(5) 1 d PDU . 1
C4 C 0.6676(6) 1.7489(12) 0.8705(9) 0.085(4) Uani 0.508(5) 1 d PDU . 1
C36 C 0.6451(9) 1.7855(17) 0.8223(13) 0.100(7) Uani 0.508(5) 1 d PDU . 1
H36A H 0.6512 1.7680 0.7886 0.150 Uiso 0.508(5) 1 calc PR . 1
H36B H 0.6519 1.8317 0.8256 0.150 Uiso 0.508(5) 1 calc PR . 1
H36C H 0.6175 1.7805 0.8215 0.150 Uiso 0.508(5) 1 calc PR . 1
C37 C 0.7095(8) 1.7541(18) 0.8709(13) 0.092(5) Uani 0.508(5) 1 d PDU . 1
H37A H 0.7150 1.7354 0.8372 0.137 Uiso 0.508(5) 1 calc PR . 1
H37B H 0.7239 1.7303 0.9024 0.137 Uiso 0.508(5) 1 calc PR . 1
H37C H 0.7172 1.8000 0.8735 0.137 Uiso 0.508(5) 1 calc PR . 1
C77 C 0.6578(9) 1.7745(19) 0.9222(13) 0.089(6) Uani 0.508(5) 1 d PDU . 1
H77A H 0.6718 1.7495 0.9533 0.133 Uiso 0.508(5) 1 calc PR . 1
H77B H 0.6301 1.7701 0.9206 0.133 Uiso 0.508(5) 1 calc PR . 1
H77C H 0.6651 1.8205 0.9266 0.133 Uiso 0.508(5) 1 calc PR . 1
O25' O 0.6286(6) 1.6444(15) 0.8554(13) 0.070(2) Uani 0.492(5) 1 d PDU . 2
O26' O 0.6832(7) 1.6071(14) 0.9043(11) 0.089(2) Uani 0.492(5) 1 d PDU . 2
C75' C 0.6635(7) 1.6556(15) 0.8802(13) 0.082(2) Uani 0.492(5) 1 d PDU . 2
C4' C 0.6809(6) 1.7220(14) 0.8892(10) 0.085(3) Uani 0.492(5) 1 d PDU . 2
C77' C 0.6748(10) 1.747(2) 0.9425(13) 0.093(7) Uani 0.492(5) 1 d PDU . 2
H77D H 0.6869 1.7899 0.9495 0.139 Uiso 0.492(5) 1 calc PR . 2
H77E H 0.6863 1.7168 0.9716 0.139 Uiso 0.492(5) 1 calc PR . 2
H77F H 0.6471 1.7508 0.9417 0.139 Uiso 0.492(5) 1 calc PR . 2
C37' C 0.7228(8) 1.718(2) 0.8908(15) 0.102(7) Uani 0.492(5) 1 d PDU . 2
H37D H 0.7346 1.7606 0.8987 0.153 Uiso 0.492(5) 1 calc PR . 2
H37E H 0.7272 1.7023 0.8554 0.153 Uiso 0.492(5) 1 calc PR . 2
H37F H 0.7344 1.6868 0.9193 0.153 Uiso 0.492(5) 1 calc PR . 2
C36' C 0.6629(10) 1.7655(16) 0.8446(14) 0.096(5) Uani 0.492(5) 1 d PDU . 2
H36D H 0.6737 1.8093 0.8512 0.144 Uiso 0.492(5) 1 calc PR . 2
H36E H 0.6351 1.7671 0.8431 0.144 Uiso 0.492(5) 1 calc PR . 2
H36F H 0.6679 1.7489 0.8100 0.144 Uiso 0.492(5) 1 calc PR . 2
C127 C 0.7810(5) 1.2909(9) 0.8401(7) 0.113(3) Uani 0.508(5) 1 d PDU . 1
C39 C 0.8181(6) 1.3267(17) 0.8572(14) 0.119(6) Uani 0.508(5) 1 d PDU . 1
H39A H 0.8262 1.3445 0.8249 0.178 Uiso 0.508(5) 1 calc PR . 1
H39B H 0.8378 1.2967 0.8760 0.178 Uiso 0.508(5) 1 calc PR . 1
H39C H 0.8146 1.3623 0.8818 0.178 Uiso 0.508(5) 1 calc PR . 1
C2 C 0.7733(11) 1.2827(17) 0.7781(9) 0.129(6) Uani 0.508(5) 1 d PDU . 1
H2A H 0.7469 1.2673 0.7652 0.193 Uiso 0.508(5) 1 calc PR . 1
H2B H 0.7914 1.2508 0.7683 0.193 Uiso 0.508(5) 1 calc PR . 1
H2C H 0.7768 1.3246 0.7610 0.193 Uiso 0.508(5) 1 calc PR . 1
C3 C 0.7833(6) 1.2248(9) 0.8650(9) 0.123(4) Uani 0.508(5) 1 d PDU . 1
H3A H 0.8047 1.2007 0.8550 0.185 Uiso 0.508(5) 1 calc PR . 1
H3B H 0.7592 1.2014 0.8516 0.185 Uiso 0.508(5) 1 calc PR . 1
H3C H 0.7874 1.2288 0.9048 0.185 Uiso 0.508(5) 1 calc PR . 1
C227 C 0.7810(5) 1.2909(9) 0.8401(7) 0.113(3) Uani 0.492(5) 1 d PDU . 2
C2' C 0.7850(12) 1.2948(16) 0.7986(15) 0.125(6) Uani 0.492(5) 1 d PDU . 2
H2D H 0.7616 1.2807 0.7736 0.188 Uiso 0.492(5) 1 calc PR . 2
H2E H 0.8066 1.2672 0.7937 0.188 Uiso 0.492(5) 1 calc PR . 2
H2F H 0.7906 1.3402 0.7908 0.188 Uiso 0.492(5) 1 calc PR . 2
C39' C 0.8155(8) 1.3148(19) 0.8812(13) 0.115(6) Uani 0.492(5) 1 d PDU . 2
H39D H 0.8387 1.2925 0.8751 0.172 Uiso 0.492(5) 1 calc PR . 2
H39E H 0.8116 1.3056 0.9182 0.172 Uiso 0.492(5) 1 calc PR . 2
H39F H 0.8184 1.3618 0.8769 0.172 Uiso 0.492(5) 1 calc PR . 2
C3' C 0.7833(6) 1.2248(9) 0.8650(9) 0.123(4) Uani 0.492(5) 1 d PDU . 2
HD H 0.8045 1.2006 0.8547 0.185 Uiso 0.492(5) 1 calc PR . 2
HE H 0.7591 1.2015 0.8520 0.185 Uiso 0.492(5) 1 calc PR . 2
HF H 0.7877 1.2288 0.9048 0.185 Uiso 0.492(5) 1 calc PR . 2
C44 C 0.6012(7) 0.9663(12) 0.6585(8) 0.144(6) Uani 1 1 d DU . .
H44A H 0.6203 0.9373 0.6476 0.217 Uiso 1 1 calc R . .
H44B H 0.6081 1.0116 0.6527 0.217 Uiso 1 1 calc R . .
H44C H 0.5758 0.9568 0.6365 0.217 Uiso 1 1 calc R . .
C45 C 0.6006(5) 0.9561(8) 0.7164(7) 0.114(4) Uani 1 1 d DU . .
C43 C 0.5898(7) 0.8887(8) 0.7250(10) 0.135(6) Uani 1 1 d DU . .
H43A H 0.6086 0.8591 0.7143 0.202 Uiso 1 1 calc R . .
H43B H 0.5643 0.8798 0.7029 0.202 Uiso 1 1 calc R . .
H43C H 0.5892 0.8821 0.7637 0.202 Uiso 1 1 calc R . .
N1 N 0.5615(7) 1.4055(12) 0.7228(10) 0.055(4) Uani 0.50 1 d PU . 1
O31 O 0.5679(8) 1.3573(13) 0.6954(10) 0.067(5) Uani 0.50 1 d PU . 1
O32 O 0.5587(6) 1.4014(9) 0.7718(8) 0.051(3) Uani 0.50 1 d PU . 1
O33 O 0.5638(6) 1.4625(11) 0.7032(8) 0.048(3) Uani 0.50 1 d PU A 1
N2 N 0.4808(8) 1.3354(13) 0.8105(12) 0.062(4) Uani 0.50 1 d PU . 1
O28 O 0.5080(8) 1.3410(12) 0.8490(13) 0.061(4) Uani 0.50 1 d PU . 1
O29 O 0.4907(6) 1.3205(9) 0.7644(8) 0.056(4) Uani 0.50 1 d PU . 1
O30 O 0.4486(7) 1.3426(13) 0.8199(11) 0.070(5) Uani 0.50 1 d PU . 1
N1' N 0.5281(7) 1.4211(13) 0.8448(10) 0.060(4) Uani 0.50 1 d PU . 2
O31' O 0.5167(8) 1.4662(13) 0.8708(12) 0.070(5) Uani 0.50 1 d PU . 2
O32' O 0.5470(5) 1.4249(9) 0.8054(8) 0.051(3) Uani 0.50 1 d PU . 2
O33' O 0.5210(7) 1.3634(13) 0.8584(11) 0.059(4) Uani 0.50 1 d PU . 2
N2' N 0.5124(7) 1.4941(11) 0.6865(10) 0.049(3) Uani 0.50 1 d PU . 2
O28' O 0.4964(5) 1.5069(8) 0.7261(6) 0.041(3) Uani 0.50 1 d PU . 2
O29' O 0.5471(6) 1.4896(10) 0.6932(8) 0.046(3) Uani 0.50 1 d PU B 2
O30' O 0.4941(8) 1.4878(12) 0.6394(11) 0.063(5) Uani 0.50 1 d PU . 2
O8 O 0.6810(8) 1.5004(17) 0.9663(13) 0.100(3) Uani 0.508(5) 1 d PDU . 1
C42 C 0.7147(7) 1.5077(18) 0.9843(18) 0.104(3) Uani 0.508(5) 1 d PDU . 1
C32 C 0.7298(6) 1.5385(13) 1.0425(15) 0.108(4) Uani 0.508(5) 1 d PDU . 1
C51 C 0.7327(8) 1.4827(16) 1.0825(12) 0.111(6) Uani 0.508(5) 1 d PDU . 1
H51A H 0.7505 1.4498 1.0735 0.167 Uiso 0.508(5) 1 calc PR . 1
H51B H 0.7073 1.4632 1.0803 0.167 Uiso 0.508(5) 1 calc PR . 1
H51C H 0.7423 1.4989 1.1195 0.167 Uiso 0.508(5) 1 calc PR . 1
C40 C 0.6994(8) 1.5888(14) 1.0498(12) 0.110(6) Uani 0.508(5) 1 d PDU . 1
H40A H 0.6748 1.5667 1.0495 0.165 Uiso 0.508(5) 1 calc PR . 1
H40B H 0.6962 1.6205 1.0200 0.165 Uiso 0.508(5) 1 calc PR . 1
H40C H 0.7076 1.6114 1.0847 0.165 Uiso 0.508(5) 1 calc PR . 1
C41 C 0.7688(4) 1.5698(11) 1.0396(8) 0.123(4) Uani 0.508(5) 1 d PDU . 1
H41A H 0.7865 1.5362 1.0315 0.184 Uiso 0.508(5) 1 calc PR . 1
H41B H 0.7797 1.5902 1.0747 0.184 Uiso 0.508(5) 1 calc PR . 1
H41C H 0.7651 1.6028 1.0108 0.184 Uiso 0.508(5) 1 calc PR . 1
O8' O 0.6805(9) 1.5299(18) 0.9573(13) 0.099(3) Uani 0.492(5) 1 d PDU . 2
C51' C 0.7150(9) 1.548(2) 1.0810(11) 0.115(6) Uani 0.492(5) 1 d PDU . 2
H51D H 0.7243 1.5037 1.0916 0.172 Uiso 0.492(5) 1 calc PR . 2
H51E H 0.6869 1.5487 1.0764 0.172 Uiso 0.492(5) 1 calc PR . 2
H51F H 0.7263 1.5786 1.1095 0.172 Uiso 0.492(5) 1 calc PR . 2
C32' C 0.7263(6) 1.5658(18) 1.0285(13) 0.109(4) Uani 0.492(5) 1 d PDU . 2
C40' C 0.7117(10) 1.6333(15) 1.0163(15) 0.117(7) Uani 0.492(5) 1 d PDU . 2
H40D H 0.7224 1.6511 0.9861 0.176 Uiso 0.492(5) 1 calc PR . 2
H40E H 0.7196 1.6606 1.0487 0.176 Uiso 0.492(5) 1 calc PR . 2
H40F H 0.6836 1.6326 1.0061 0.176 Uiso 0.492(5) 1 calc PR . 2
C42' C 0.7115(8) 1.519(3) 0.9843(17) 0.105(3) Uani 0.492(5) 1 d PDU . 2
C41' C 0.7688(4) 1.5698(11) 1.0396(8) 0.123(4) Uani 0.492(5) 1 d PDU . 2
H41D H 0.7774 1.5856 1.0070 0.184 Uiso 0.492(5) 1 calc PR . 2
H41E H 0.7797 1.5265 1.0492 0.184 Uiso 0.492(5) 1 calc PR . 2
H41F H 0.7776 1.5998 1.0699 0.184 Uiso 0.492(5) 1 calc PR . 2
O1W O 0.7604(9) 1.2082(15) 1.0129(12) 0.152(12) Uiso 0.60 1 d P C 1
H1WA H 0.7454 1.1763 1.0141 0.182 Uiso 0.60 1 d PR C 1
H1WB H 0.7838 1.2058 1.0291 0.182 Uiso 0.60 1 d PR C 1
O2W O 0.6776(13) 1.005(2) 1.0685(19) 0.148(17) Uiso 0.40 1 d P D 2
H2WA H 0.6634 0.9709 1.0647 0.178 Uiso 0.40 1 d PR D 2
H2WB H 0.6946 1.0096 1.0973 0.178 Uiso 0.40 1 d PR D 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'
Y Y -2.7962 3.5667 '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 Y1 O6 167.7(8) . 2_656
O25 Y1 O13 98.5(8) . .
O6 Y1 O13 93.8(5) 2_656 .
O25 Y1 O10 88.8(9) . .
O6 Y1 O10 93.7(3) 2_656 .
O13 Y1 O10 78.8(5) . .
O25 Y1 O3 80.9(8) . .
O6 Y1 O3 87.9(3) 2_656 .
O13 Y1 O3 155.7(4) . .
O10 Y1 O3 76.9(4) . .
O25 Y1 O2 84.7(8) . .
O6 Y1 O2 86.6(3) 2_656 .
O13 Y1 O2 134.5(4) . .
O10 Y1 O2 146.7(4) . .
O3 Y1 O2 69.8(3) . .
O25 Y1 O4 101.3(9) . .
O6 Y1 O4 81.6(3) 2_656 .
O13 Y1 O4 75.4(4) . .
O10 Y1 O4 153.3(4) . .
O3 Y1 O4 128.7(3) . .
O2 Y1 O4 59.6(3) . .
O25 Y1 O25' 8.5(14) . .
O6 Y1 O25' 160.3(7) 2_656 .
O13 Y1 O25' 105.2(8) . .
O10 Y1 O25' 85.1(8) . .
O3 Y1 O25' 72.7(8) . .
O2 Y1 O25' 83.8(7) . .
O4 Y1 O25' 107.9(8) . .
O25 Y1 P1 97.3(8) . .
O6 Y1 P1 79.1(2) 2_656 .
O13 Y1 P1 105.7(4) . .
O10 Y1 P1 171.6(3) . .
O3 Y1 P1 98.4(2) . .
O2 Y1 P1 29.8(2) . .
O4 Y1 P1 30.3(2) . .
O25' Y1 P1 100.2(7) . .
O25 Y1 Co1 84.9(7) . .
O6 Y1 Co1 83.0(2) 2_656 .
O13 Y1 Co1 168.9(4) . .
O10 Y1 Co1 112.0(3) . .
O3 Y1 Co1 35.2(2) . .
O2 Y1 Co1 34.9(2) . .
O4 Y1 Co1 93.6(2) . .
O25' Y1 Co1 79.3(6) . .
P1 Y1 Co1 63.23(8) . .
O25 Y1 Y2 46.0(8) . .
O6 Y1 Y2 123.9(2) 2_656 .
O13 Y1 Y2 132.2(4) . .
O10 Y1 Y2 71.2(3) . .
O3 Y1 Y2 36.6(2) . .
O2 Y1 Y2 81.0(2) . .
O4 Y1 Y2 132.7(2) . .
O25' Y1 Y2 37.5(8) . .
P1 Y1 Y2 109.18(8) . .
Co1 Y1 Y2 56.91(5) . .
O8' Y2 O7 90.8(11) . .
O8' Y2 O11 76.1(9) . .
O7 Y2 O11 94.4(4) . .
O8' Y2 O26' 56.3(12) . .
O7 Y2 O26' 145.0(7) . .
O11 Y2 O26' 89.1(7) . .
O8' Y2 O3 152.3(9) . .
O7 Y2 O3 83.3(4) . .
O11 Y2 O3 77.4(3) . .
O26' Y2 O3 131.2(7) . .
O8' Y2 O25' 109.7(12) . .
O7 Y2 O25' 157.6(6) . .
O11 Y2 O25' 82.4(8) . .
O26' Y2 O25' 57.4(8) . .
O3 Y2 O25' 74.4(6) . .
O8' Y2 O5 135.9(9) . .
O7 Y2 O5 87.1(4) . .
O11 Y2 O5 148.0(4) . .
O26' Y2 O5 107.8(7) . .
O3 Y2 O5 71.0(3) . .
O25' Y2 O5 84.2(8) . .
O8' Y2 O8 14.7(16) . .
O7 Y2 O8 76.3(9) . .
O11 Y2 O8 79.7(8) . .
O26' Y2 O8 70.2(11) . .
O3 Y2 O8 147.8(8) . .
O25' Y2 O8 124.4(11) . .
O5 Y2 O8 131.3(8) . .
O8' Y2 O45 76.8(9) . .
O7 Y2 O45 83.4(4) . .
O11 Y2 O45 152.8(4) . .
O26' Y2 O45 78.1(7) . .
O3 Y2 O45 128.9(3) . .
O25' Y2 O45 109.4(7) . .
O5 Y2 O45 59.2(3) . .
O8 Y2 O45 73.4(8) . .
O8' Y2 O26 73.3(11) . .
O7 Y2 O26 159.2(5) . .
O11 Y2 O26 94.7(6) . .
O26' Y2 O26 17.1(8) . .
O3 Y2 O26 117.0(5) . .
O25' Y2 O26 42.7(7) . .
O5 Y2 O26 94.9(6) . .
O8 Y2 O26 87.1(10) . .
O45 Y2 O26 80.0(6) . .
O8' Y2 C75' 82.3(12) . .
O7 Y2 C75' 173.1(6) . .
O11 Y2 C75' 83.4(8) . .
O26' Y2 C75' 28.8(4) . .
O3 Y2 C75' 102.6(5) . .
O25' Y2 C75' 28.7(4) . .
O5 Y2 C75' 98.3(7) . .
O8 Y2 C75' 96.9(10) . .
O45 Y2 C75' 95.5(7) . .
O26 Y2 C75' 16.6(7) . .
O8' Y2 O25 113.9(11) . .
O7 Y2 O25 152.2(5) . .
O11 Y2 O25 80.4(7) . .
O26' Y2 O25 62.6(8) . .
O3 Y2 O25 69.0(5) . .
O25' Y2 O25 5.5(8) . .
O5 Y2 O25 83.6(7) . .
O8 Y2 O25 128.5(10) . .
O45 Y2 O25 113.4(6) . .
O26 Y2 O25 48.2(4) . .
C75' Y2 O25 33.9(7) . .
O9 Y3 O16 87.3(5) . .
O9 Y3 O14' 84.6(10) . .
O16 Y3 O14' 79.5(9) . .
O9 Y3 O22 165.8(7) . .
O16 Y3 O22 106.9(8) . .
O14' Y3 O22 97.8(12) . .
O9 Y3 O19 97.8(4) . .
O16 Y3 O19 77.7(5) . .
O14' Y3 O19 156.9(9) . .
O22 Y3 O19 85.5(7) . .
O9 Y3 O34 87.4(9) . .
O16 Y3 O34 150.5(5) . .
O14' Y3 O34 128.7(8) . .
O22 Y3 O34 80.2(11) . .
O19 Y3 O34 74.3(4) . .
O9 Y3 O46 88.0(4) . .
O16 Y3 O46 136.1(5) . .
O14' Y3 O46 56.5(8) . .
O22 Y3 O46 81.8(7) . .
O19 Y3 O46 146.2(5) . .
O34 Y3 O46 72.7(4) . .
O9 Y3 O34' 86.8(9) . .
O16 Y3 O34' 155.8(7) . .
O14' Y3 O34' 123.2(9) . .
O22 Y3 O34' 80.2(11) . .
O19 Y3 O34' 79.9(6) . .
O34 Y3 O34' 5.6(6) . .
O46 Y3 O34' 67.1(6) . .
O9 Y3 O38' 152.8(7) . .
O16 Y3 O38' 70.1(7) . .
O14' Y3 O38' 76.8(11) . .
O22 Y3 O38' 39.8(10) . .
O19 Y3 O38' 92.0(7) . .
O34 Y3 O38' 119.7(11) . .
O46 Y3 O38' 97.8(6) . .
O34' Y3 O38' 120.0(11) . .
O9 Y3 O22' 154.0(6) . .
O16 Y3 O22' 117.0(6) . .
O14' Y3 O22' 107.9(11) . .
O22 Y3 O22' 13.6(9) . .
O19 Y3 O22' 79.7(7) . .
O34 Y3 O22' 66.8(10) . .
O46 Y3 O22' 80.7(7) . .
O34' Y3 O22' 67.2(10) . .
O38' Y3 O22' 52.9(6) . .
O9 Y3 O14 80.0(8) . .
O16 Y3 O14 74.0(8) . .
O14' Y3 O14 7.1(15) . .
O22 Y3 O14 103.6(10) . .
O19 Y3 O14 151.6(8) . .
O34 Y3 O14 133.3(7) . .
O46 Y3 O14 62.2(7) . .
O34' Y3 O14 127.8(8) . .
O38' Y3 O14 79.3(10) . .
O22' Y3 O14 114.2(10) . .
O9 Y3 C81' 175.7(7) . .
O16 Y3 C81' 93.8(7) . .
O14' Y3 C81' 91.6(11) . .
O22 Y3 C81' 13.7(9) . .
O19 Y3 C81' 86.4(7) . .
O34 Y3 C81' 93.6(10) . .
O46 Y3 C81' 88.4(7) . .
O34' Y3 C81' 93.9(10) . .
O38' Y3 C81' 26.1(4) . .
O22' Y3 C81' 26.8(3) . .
O14 Y3 C81' 96.3(10) . .
O38 Y4 O36 144.6(10) . 2_656
O38 Y4 O18 111.4(10) . .
O36 Y4 O18 78.5(9) 2_656 .
O38 Y4 O34 139.6(12) . .
O36 Y4 O34 75.6(10) 2_656 .
O18 Y4 O34 72.6(9) . .
O38 Y4 O22 62.5(7) . .
O36 Y4 O22 152.2(8) 2_656 .
O18 Y4 O22 97.6(11) . .
O34 Y4 O22 77.0(10) . .
O38 Y4 O20 76.6(11) . .
O36 Y4 O20 74.5(10) 2_656 .
O18 Y4 O20 72.2(11) . .
O34 Y4 O20 137.4(11) . .
O22 Y4 O20 131.0(10) . .
O38 Y4 O23 107.9(9) . .
O36 Y4 O23 71.5(8) 2_656 .
O18 Y4 O23 140.6(10) . .
O34 Y4 O23 75.6(6) . .
O22 Y4 O23 97.5(9) . .
O20 Y4 O23 121.1(10) . .
O38 Y4 C81 32.3(4) . .
O36 Y4 C81 176.6(8) 2_656 .
O18 Y4 C81 101.4(9) . .
O34 Y4 C81 107.6(10) . .
O22 Y4 C81 31.1(3) . .
O20 Y4 C81 102.3(10) . .
O23 Y4 C81 110.1(7) . .
O38 Y4 O21 82.5(8) . .
O36 Y4 O21 68.0(7) 2_656 .
O18 Y4 O21 133.2(10) . .
O34 Y4 O21 125.5(7) . .
O22 Y4 O21 127.1(8) . .
O20 Y4 O21 68.0(9) . .
O23 Y4 O21 55.3(8) . .
C81 Y4 O21 110.2(7) . .
O38 Y4 P4 95.3(7) . .
O36 Y4 P4 67.9(6) 2_656 .
O18 Y4 P4 146.3(9) . .
O34 Y4 P4 100.6(4) . .
O22 Y4 P4 113.4(7) . .
O20 Y4 P4 95.4(8) . .
O23 Y4 P4 27.0(6) . .
C81 Y4 P4 112.0(5) . .
O21 Y4 P4 28.3(5) . .
O38 Y4 Co3 126.8(8) . .
O36 Y4 Co3 74.8(6) 2_656 .
O18 Y4 Co3 110.7(8) . .
O34 Y4 Co3 39.26(18) . .
O22 Y4 Co3 81.2(5) . .
O20 Y4 Co3 147.8(9) . .
O23 Y4 Co3 37.2(6) . .
C81 Y4 Co3 108.2(5) . .
O21 Y4 Co3 91.5(5) . .
P4 Y4 Co3 63.7(2) . .
O38 Y4 Y3 100.6(7) . .
O36 Y4 Y3 114.7(6) 2_656 .
O18 Y4 Y3 77.9(9) . .
O34 Y4 Y3 39.4(8) . .
O22 Y4 Y3 38.6(5) . .
O20 Y4 Y3 146.3(8) . .
O23 Y4 Y3 92.0(6) . .
C81 Y4 Y3 68.4(5) . .
O21 Y4 Y3 145.6(5) . .
P4 Y4 Y3 118.2(3) . .
Co3 Y4 Y3 59.07(11) . .
Co3 O34 Y3 99.9(9) . .
Co3 O34 Y4 99.4(9) . .
Y3 O34 Y4 101.2(16) . .
Co3 O34 H34D 117.7 . .
Y3 O34 H34D 117.7 . .
Y4 O34 H34D 117.7 . .
O38 C81 O22 128(2) . .
O38 C81 C90 117.1(9) . .
O22 C81 C90 114(2) . .
O38 C81 Y4 57.0(11) . .
O22 C81 Y4 74.3(16) . .
C90 C81 Y4 159.9(9) . .
C81 C90 C85 108.5(12) . .
C81 C90 C91 109.8(14) . .
C85 C90 C91 111.2(12) . .
C81 C90 C88 109.8(9) . .
C85 C90 C88 109.3(13) . .
C91 C90 C88 108.2(11) . .
C81 O22 Y3 159.0(15) . .
C81 O22 Y4 74.6(15) . .
Y3 O22 Y4 99.7(10) . .
C81 O38 Y4 90.7(13) . .
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 . .
O36' Y4' O20' 110.4(12) 2_656 .
O36' Y4' O34' 93.1(12) 2_656 .
O20' Y4' O34' 147.4(12) . .
O36' Y4' O21' 98.4(9) 2_656 .
O20' Y4' O21' 74.7(10) . .
O34' Y4' O21' 125.2(9) . .
O36' Y4' O18' 111.1(9) 2_656 .
O20' Y4' O18' 72.7(11) . .
O34' Y4' O18' 78.0(9) . .
O21' Y4' O18' 141.8(10) . .
O36' Y4' O22' 162.9(9) 2_656 .
O20' Y4' O22' 86.2(12) . .
O34' Y4' O22' 69.9(12) . .
O21' Y4' O22' 89.9(9) . .
O18' Y4' O22' 68.7(10) . .
O36' Y4' O23' 102.5(8) 2_656 .
O20' Y4' O23' 126.0(11) . .
O34' Y4' O23' 66.4(9) . .
O21' Y4' O23' 58.8(8) . .
O18' Y4' O23' 131.8(11) . .
O22' Y4' O23' 69.1(9) . .
O36' Y4' P4' 93.5(6) 2_656 .
O20' Y4' P4' 105.0(9) . .
O34' Y4' P4' 95.4(6) . .
O21' Y4' P4' 30.9(6) . .
O18' Y4' P4' 154.7(9) . .
O22' Y4' P4' 86.0(7) . .
O23' Y4' P4' 30.2(6) . .
O36' Y4' Co3 87.9(6) 2_656 .
O20' Y4' Co3 159.0(10) . .
O34' Y4' Co3 34.0(5) . .
O21' Y4' Co3 93.0(6) . .
O18' Y4' Co3 111.2(8) . .
O22' Y4' Co3 76.7(7) . .
O23' Y4' Co3 35.8(6) . .
P4' Y4' Co3 62.3(3) . .
O36' Y4' Co5 70.1(7) 2_656 .
O20' Y4' Co5 62.2(9) . .
O34' Y4' Co5 150.1(6) . .
O21' Y4' Co5 39.8(6) . .
O18' Y4' Co5 130.6(8) . .
O22' Y4' Co5 123.9(7) . .
O23' Y4' Co5 92.5(7) . .
P4' Y4' Co5 62.4(3) . .
Co3 Y4' Co5 118.14(18) . .
O36' Y4' Y3 124.6(7) 2_656 .
O20' Y4' Y3 116.6(10) . .
O34' Y4' Y3 32.9(9) . .
O21' Y4' Y3 120.5(7) . .
O18' Y4' Y3 60.6(8) . .
O22' Y4' Y3 39.4(6) . .
O23' Y4' Y3 72.1(6) . .
P4' Y4' Y3 100.9(3) . .
Co3 Y4' Y3 55.01(11) . .
Co5 Y4' Y3 160.13(18) . .
Co3 O34' Y4' 104.0(10) . .
Co3 O34' Y3 105.1(12) . .
Y4' O34' Y3 114.3(16) . .
Co3 O34' H34E 111.0 . .
Y4' O34' H34E 111.0 . .
Y3 O34' H34E 111.0 . .
O38' C81' O22' 120(3) . .
O38' C81' C90' 114(2) . .
O22' C81' C90' 124(2) . .
O38' C81' Y3 55.3(14) . .
O22' C81' Y3 64.7(16) . .
C90' C81' Y3 167.1(16) . .
C81' O22' Y4' 164(2) . .
C81' O22' Y3 88.5(18) . .
Y4' O22' Y3 104.1(8) . .
C81' O38' Y3 98.6(17) . .
C88' C90' C81' 113.4(13) . .
C88' C90' C85' 107.8(15) . .
C81' C90' C85' 110.4(14) . .
C88' C90' C91' 107.8(13) . .
C81' C90' C91' 109.3(15) . .
C85' C90' C91' 108.0(15) . .
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 O29' 89.5(6) . .
O2 Co1 O3 81.8(4) . .
O29' Co1 O3 167.8(7) . .
O2 Co1 O5 95.9(4) . .
O29' Co1 O5 106.3(6) . .
O3 Co1 O5 83.3(3) . .
O2 Co1 O28' 95.6(5) . 2_656
O29' Co1 O28' 85.1(7) . 2_656
O3 Co1 O28' 87.1(5) . 2_656
O5 Co1 O28' 163.9(5) . 2_656
O2 Co1 O33 105.8(7) . .
O29' Co1 O33 22.6(6) . .
O3 Co1 O33 169.6(7) . .
O5 Co1 O33 88.8(6) . .
O28' Co1 O33 99.0(7) 2_656 .
O2 Co1 O32' 161.1(5) . .
O29' Co1 O32' 96.6(8) . .
O3 Co1 O32' 89.2(6) . .
O5 Co1 O32' 99.5(6) . .
O28' Co1 O32' 67.3(7) 2_656 .
O33 Co1 O32' 85.5(8) . .
O2 Co1 O32 163.5(5) . .
O29' Co1 O32 74.0(7) . .
O3 Co1 O32 114.5(5) . .
O5 Co1 O32 89.0(6) . .
O28' Co1 O32 83.3(7) 2_656 .
O33 Co1 O32 58.4(8) . .
O32' Co1 O32 28.7(6) . .
O2 Co1 O28' 87.6(5) . .
O29' Co1 O28' 57.0(7) . .
O3 Co1 O28' 113.7(5) . .
O5 Co1 O28' 163.0(4) . .
O28' Co1 O28' 29.2(8) 2_656 .
O33 Co1 O28' 74.2(7) . .
O32' Co1 O28' 80.9(7) . .
O32 Co1 O28' 83.4(6) . .
O2 Co1 Y2 93.5(3) . .
O29' Co1 Y2 148.8(6) . .
O3 Co1 Y2 41.3(2) . .
O5 Co1 Y2 42.5(2) . .
O28' Co1 Y2 125.3(4) 2_656 .
O33 Co1 Y2 129.7(6) . .
O32' Co1 Y2 90.5(5) . .
O32 Co1 Y2 100.7(5) . .
O28' Co1 Y2 154.1(4) . .
O2 Co1 Y1 41.7(2) . .
O29' Co1 Y1 129.4(6) . .
O3 Co1 Y1 40.5(3) . .
O5 Co1 Y1 93.7(3) . .
O28' Co1 Y1 87.3(5) 2_656 .
O33 Co1 Y1 147.5(6) . .
O32' Co1 Y1 125.7(5) . .
O32 Co1 Y1 153.9(5) . .
O28' Co1 Y1 99.8(4) . .
Y2 Co1 Y1 65.65(5) . .
O12 Co2 O12 107(4) 2_656 .
O12 Co2 O4 114(2) 2_656 .
O12 Co2 O4 110(2) . .
O12 Co2 O4 110(2) 2_656 2_656
O12 Co2 O4 114(2) . 2_656
O4 Co2 O4 100.9(5) . 2_656
O12 Co2 O12' 4(5) 2_656 2_656
O12 Co2 O12' 109.1(9) . 2_656
O4 Co2 O12' 115(2) . 2_656
O4 Co2 O12' 107(2) 2_656 2_656
O12 Co2 O12' 109.1(9) 2_656 .
O12 Co2 O12' 4(4) . .
O4 Co2 O12' 107(2) . .
O4 Co2 O12' 115(2) 2_656 .
O12' Co2 O12' 112(4) 2_656 .
O34' Co3 O46 82.2(11) . .
O34' Co3 O23' 83.3(12) . .
O46 Co3 O23' 88.4(8) . .
O34' Co3 O33' 170.9(10) . .
O46 Co3 O33' 91.4(8) . .
O23' Co3 O33' 103.0(10) . .
O34' Co3 O28 170.6(10) . .
O46 Co3 O28 105.4(9) . .
O23' Co3 O28 91.3(10) . .
O33' Co3 O28 18.4(10) . .
O34' Co3 O32 86.8(11) . .
O46 Co3 O32 94.3(6) . .
O23' Co3 O32 169.3(8) . .
O33' Co3 O32 87.3(9) . .
O28 Co3 O32 97.9(9) . .
O34' Co3 O23 83.6(10) . .
O46 Co3 O23 105.2(8) . .
O23' Co3 O23 16.9(10) . .
O33' Co3 O23 104.3(10) . .
O28 Co3 O23 89.0(9) . .
O32 Co3 O23 156.8(8) . .
O34' Co3 O29 88.5(12) . 2_656
O46 Co3 O29 162.6(5) . 2_656
O23' Co3 O29 105.0(9) . 2_656
O33' Co3 O29 96.1(9) . 2_656
O28 Co3 O29 85.5(10) . 2_656
O32 Co3 O29 70.4(7) . 2_656
O23 Co3 O29 88.2(8) . 2_656
O34' Co3 O34 0.4(11) . .
O46 Co3 O34 81.8(9) . .
O23' Co3 O34 83.5(10) . .
O33' Co3 O34 170.5(8) . .
O28 Co3 O34 171.1(8) . .
O32 Co3 O34 86.6(10) . .
O23 Co3 O34 83.9(8) . .
O29 Co3 O34 88.8(11) 2_656 .
O34' Co3 O29 114.1(12) . .
O46 Co3 O29 163.4(5) . .
O23' Co3 O29 96.4(9) . .
O33' Co3 O29 72.1(9) . .
O28 Co3 O29 58.7(10) . .
O32 Co3 O29 83.8(7) . .
O23 Co3 O29 80.9(8) . .
O29 Co3 O29 27.9(8) 2_656 .
O34 Co3 O29 114.5(10) . .
O34' Co3 O32' 114.2(10) . .
O46 Co3 O32' 89.1(6) . .
O23' Co3 O32' 161.8(8) . .
O33' Co3 O32' 59.0(9) . .
O28 Co3 O32' 72.0(8) . .
O32 Co3 O32' 28.9(6) . .
O23 Co3 O32' 158.9(8) . .
O29 Co3 O32' 81.4(7) 2_656 .
O34 Co3 O32' 113.9(9) . .
O29 Co3 O32' 81.3(7) . .
O34' Co3 Y4' 42.1(7) . .
O46 Co3 Y4' 99.1(3) . .
O23' Co3 Y4' 45.9(7) . .
O33' Co3 Y4' 146.2(8) . .
O28 Co3 Y4' 129.8(7) . .
O32 Co3 Y4' 123.4(5) . .
O23 Co3 Y4' 42.0(6) . .
O29 Co3 Y4' 83.3(5) 2_656 .
O34 Co3 Y4' 42.4(5) . .
O29 Co3 Y4' 95.7(5) . .
O32' Co3 Y4' 152.1(5) . .
O14 Co4 O17 113.8(12) . .
O14 Co4 O15 125.3(10) . .
O17 Co4 O15 101.0(6) . .
O14 Co4 O45 96.9(11) . .
O17 Co4 O45 111.1(5) . .
O15 Co4 O45 108.7(6) . .
O14 Co4 O14' 6.2(16) . .
O17 Co4 O14' 109.2(10) . .
O15 Co4 O14' 131.4(9) . .
O45 Co4 O14' 95.1(9) . .
O21 Co5 O21 83.4(16) . 2_656
O21 Co5 O24 123.6(14) . .
O21 Co5 O24 112.2(13) 2_656 .
O21 Co5 O24 112.2(13) . 2_656
O21 Co5 O24 123.6(14) 2_656 2_656
O24 Co5 O24 103(2) . 2_656
O21 Co5 O24' 128.0(12) . 2_656
O21 Co5 O24' 106.1(14) 2_656 2_656
O24 Co5 O24' 100.4(9) . 2_656
O24 Co5 O24' 22.3(16) 2_656 2_656
O21 Co5 O24' 106.1(14) . .
O21 Co5 O24' 128.0(12) 2_656 .
O24 Co5 O24' 22.3(16) . .
O24 Co5 O24' 100.4(9) 2_656 .
O24' Co5 O24' 107(2) 2_656 .
O21 Co5 O21' 13.5(11) . .
O21 Co5 O21' 96.5(9) 2_656 .
O24 Co5 O21' 114.9(13) . .
O24 Co5 O21' 107.3(13) 2_656 .
O24' Co5 O21' 126.6(12) 2_656 .
O24' Co5 O21' 95.2(12) . .
O21 Co5 O21' 96.5(9) . 2_656
O21 Co5 O21' 13.5(11) 2_656 2_656
O24 Co5 O21' 107.3(12) . 2_656
O24 Co5 O21' 114.9(13) 2_656 2_656
O24' Co5 O21' 95.2(12) 2_656 2_656
O24' Co5 O21' 126.6(12) . 2_656
O21' Co5 O21' 109.7(12) . 2_656
O21 Co5 Y4' 72.2(8) . 2_656
O21 Co5 Y4' 40.5(7) 2_656 2_656
O24 Co5 Y4' 150.6(11) . 2_656
O24 Co5 Y4' 91.1(11) 2_656 2_656
O24' Co5 Y4' 82.8(10) 2_656 2_656
O24' Co5 Y4' 168.1(10) . 2_656
O21' Co5 Y4' 84.5(6) . 2_656
O21' Co5 Y4' 43.5(6) 2_656 2_656
O21 Co5 Y4' 40.5(7) . .
O21 Co5 Y4' 72.2(8) 2_656 .
O24 Co5 Y4' 91.1(11) . .
O24 Co5 Y4' 150.6(11) 2_656 .
O24' Co5 Y4' 168.1(10) 2_656 .
O24' Co5 Y4' 82.8(10) . .
O21' Co5 Y4' 43.5(6) . .
O21' Co5 Y4' 84.5(6) 2_656 .
Y4' Co5 Y4' 89.0(2) 2_656 .
O6 P1 O2 114.5(5) . .
O6 P1 O4 112.2(5) . .
O2 P1 O4 101.9(5) . .
O6 P1 C21 108.3(7) . .
O2 P1 C21 108.9(6) . .
O4 P1 C21 110.9(7) . .
O6 P1 Y1 120.1(3) . .
O2 P1 Y1 50.3(3) . .
O4 P1 Y1 52.7(4) . .
C21 P1 Y1 131.6(6) . .
O9 P2 O5 114.0(6) . .
O9 P2 O45 112.5(7) . .
O5 P2 O45 102.1(5) . .
O9 P2 C24 108.8(7) . .
O5 P2 C24 110.9(7) . .
O45 P2 C24 108.4(8) . .
O9 P2 Y2 120.5(4) . .
O5 P2 Y2 50.3(4) . .
O45 P2 Y2 52.8(4) . .
C24 P2 Y2 130.7(6) . .
O7 P3 O14 115.5(19) . .
O7 P3 O46 109.6(13) . .
O14 P3 O46 104.2(15) . .
O7 P3 C60 112.1(14) . .
O14 P3 C60 112.4(17) . .
O46 P3 C60 101.7(14) . .
O7 P3 Y3 120.0(11) . .
O14 P3 Y3 56.7(12) . .
O46 P3 Y3 48.4(6) . .
C60 P3 Y3 125.8(12) . .
O46 P3' O14' 98.7(16) . .
O46 P3' O7 119.7(15) . .
O14' P3' O7 110.8(18) . .
O46 P3' C60 116.8(17) . .
O14' P3' C60 107.3(17) . .
O7 P3' C60 103.1(13) . .
O46 P3' Y3 51.5(8) . .
O14' P3' Y3 48.6(12) . .
O7 P3' Y3 121.2(11) . .
C60 P3' Y3 134.2(12) . .
O23 P4 O21 101.1(13) . .
O23 P4 O36 114.8(13) . .
O21 P4 O36 113.5(14) . .
O23 P4 C55 110.4(12) . .
O21 P4 C55 109.8(11) . .
O36 P4 C55 107.1(11) . .
O23 P4 Y4 45.7(9) . .
O21 P4 Y4 55.5(10) . .
O36 P4 Y4 132.1(8) . .
C55 P4 Y4 120.6(8) . .
P4 O23 Co3 150.4(15) . .
P4 O23 Y4 107.3(12) . .
Co3 O23 Y4 99.3(9) . .
P4 O36 Y4 145.3(13) . 2_656
P4 O21 Co5 135.1(17) . .
P4 O21 Y4 96.2(12) . .
Co5 O21 Y4 120.6(10) . .
C57 C55 C80 108.4(16) . .
C57 C55 C56 108.2(16) . .
C80 C55 C56 108.1(15) . .
C57 C55 P4 111.1(14) . .
C80 C55 P4 110.6(15) . .
C56 C55 P4 110.3(15) . .
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' 113.1(13) . .
O36' P4' O21' 111.3(15) . .
O23' P4' O21' 102.8(13) . .
O36' P4' C55' 108.6(11) . .
O23' P4' C55' 111.7(12) . .
O21' P4' C55' 109.3(11) . .
O36' P4' Y4' 107.9(9) . .
O23' P4' Y4' 55.5(9) . .
O21' P4' Y4' 52.4(9) . .
C55' P4' Y4' 143.4(8) . .
P4' O23' Co3 141.2(16) . .
P4' O23' Y4' 94.3(12) . .
Co3 O23' Y4' 98.3(9) . .
P4' O21' Co5 125.3(15) . .
P4' O21' Y4' 96.7(11) . .
Co5 O21' Y4' 96.7(8) . .
P4' O36' Y4' 147.8(15) . 2_656
C57' C55' C80' 111.5(16) . .
C57' C55' C56' 111.5(16) . .
C80' C55' C56' 111.5(15) . .
C57' C55' P4' 108.0(15) . .
C80' C55' P4' 107.1(15) . .
C56' C55' P4' 107.1(15) . .
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 147.1(6) . .
P1 O2 Y1 99.9(4) . .
Co1 O2 Y1 103.3(4) . .
Co1 O3 Y1 104.3(4) . .
Co1 O3 Y2 103.1(3) . .
Y1 O3 Y2 107.1(4) . .
Co1 O3 H3D 113.8 . .
Y1 O3 H3D 113.8 . .
Y2 O3 H3D 113.8 . .
P1 O4 Co2 126.6(6) . .
P1 O4 Y1 96.9(5) . .
Co2 O4 Y1 110.6(4) . .
P2 O5 Co1 145.3(7) . .
P2 O5 Y2 100.2(5) . .
Co1 O5 Y2 101.7(3) . .
P1 O6 Y1 150.6(5) . 2_656
P3 O7 P3' 12.1(13) . .
P3 O7 Y2 141.2(10) . .
P3' O7 Y2 149.0(9) . .
P2 O9 Y3 147.1(6) . .
C53' O10 C53 13(2) . .
C53' O10 Y1 129.0(17) . .
C53 O10 Y1 139.1(13) . .
P3' O46 P3 3.8(16) . .
P3' O46 Co3 144.6(11) . .
P3 O46 Co3 144.8(9) . .
P3' O46 Y3 101.4(10) . .
P3 O46 Y3 98.5(8) . .
Co3 O46 Y3 104.7(4) . .
P2 O45 Co4 131.8(8) . .
P2 O45 Y2 97.1(5) . .
Co4 O45 Y2 108.6(4) . .
C50 O20 Y4 142(3) . .
C50 O20' Y4' 135(2) . .
C50 O24 Co5 109(2) . .
C50 O24' Co5 120(3) . .
C103 C21 C47 110.9(14) . .
C103 C21 C38 109.8(14) . .
C47 C21 C38 109.0(14) . .
C103 C21 P1 110.2(11) . .
C47 C21 P1 107.9(10) . .
C38 C21 P1 108.9(10) . .
C71 O13 Y1 152.8(17) . .
C34 C24 C92 111.3(14) . .
C34 C24 C146 109.9(16) . .
C92 C24 C146 109.3(16) . .
C34 C24 P2 107.9(12) . .
C92 C24 P2 109.5(12) . .
C146 C24 P2 109.0(11) . .
P3 O14 Co4 133(2) . .
P3 O14 Y3 93.7(13) . .
Co4 O14 Y3 112.2(14) . .
P3' O14' Co4 126(2) . .
P3' O14' Y3 101.4(15) . .
Co4 O14' Y3 111.2(14) . .
C59 O16 Y3 158.9(13) . .
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 C53 13(2) . .
C53' O11 Y2 132.6(19) . .
C53 O11 Y2 141.5(17) . .
C74 C29 C46 114(2) . .
C74 C29 C71 111.7(17) . .
C46 C29 C71 108.7(16) . .
C74 C29 C61 108.5(17) . .
C46 C29 C61 105.6(18) . .
C71 C29 C61 108(2) . .
C59 O17 Co4 120.6(13) . .
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 Y3 137.8(11) . .
C63 O18 Y4 121(2) . .
C63 O18' Y4' 139(2) . .
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' 5(3) . .
C42 O15 Co4 110(2) . .
C42' O15 Co4 110.8(18) . .
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 124(4) . .
C71 O12' Co2 120(5) . .
O11 C53 O10 113.4(15) . .
O11 C53 C100 124.2(15) . .
O10 C53 C100 122.2(13) . .
O10 C53' O11 137(3) . .
O10 C53' C100 110.6(17) . .
O11 C53' C100 111.8(18) . .
C60 C54 H54A 109.5 . .
C60 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C60 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
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 . .
O17 C59 O16 122.9(18) . .
O17 C59 C127 122.1(14) . .
O16 C59 C127 114.9(14) . .
C54 C60 C62 110(2) . .
C54 C60 C58 110.2(18) . .
C62 C60 C58 111.5(17) . .
C54 C60 P3 112.5(15) . .
C62 C60 P3 109.9(14) . .
C58 C60 P3 102.5(17) . .
C54 C60 P3' 106.0(15) . .
C62 C60 P3' 104.9(14) . .
C58 C60 P3' 113.8(17) . .
P3 C60 P3' 11.4(10) . .
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 115(2) . .
O18' C63 O18 28(2) . .
O19 C63 O18 128.8(17) . .
O18' C63 C97 125(2) . .
O19 C63 C97 117.5(17) . .
O18 C63 C97 113(2) . .
O12' C71 O13 127(4) . .
O12' C71 O12 8(5) . .
O13 C71 O12 119(3) . .
O12' C71 C29 114(3) . .
O13 C71 C29 119(2) . .
O12 C71 C29 122(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 . .
C95 C97 C87 110.5(17) . .
C95 C97 C63 110.7(15) . .
C87 C97 C63 110.3(17) . .
C95 C97 C82 109.3(16) . .
C87 C97 C82 110.8(17) . .
C63 C97 C82 105.2(15) . .
C53 C100 C27 112.5(18) . .
C53 C100 C93 111.8(17) . .
C27 C100 C93 116.7(17) . .
C53 C100 C150 102(3) . .
C27 C100 C150 106.2(16) . .
C93 C100 C150 106.4(16) . .
C53 C100 C53' 4(5) . .
C27 C100 C53' 113.7(16) . .
C93 C100 C53' 113.3(15) . .
C150 C100 C53' 98(3) . .
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 . .
O24' C50 O20 117(3) . .
O24' C50 O20' 124(3) . .
O20 C50 O20' 36(2) . .
O24' C50 C45 118(2) . .
O20 C50 C45 124(2) . .
O20' C50 C45 112.1(19) . .
O24' C50 O24 30(3) . .
O20 C50 O24 104(3) . .
O20' C50 O24 130(2) . .
C45 C50 O24 117.5(17) . .
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 Y1 158(2) . .
C75 O25 Y2 93.8(13) . .
Y1 O25 Y2 100.1(10) . .
C75 O26 Y2 99.5(13) . .
O25 C75 O26 115.9(13) . .
O25 C75 C4 122.8(18) . .
O26 C75 C4 121.2(18) . .
C37 C4 C75 109.6(16) . .
C37 C4 C77 111.7(16) . .
C75 C4 C77 107.7(16) . .
C37 C4 C36 109.9(16) . .
C75 C4 C36 108.0(16) . .
C77 C4 C36 109.8(16) . .
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' Y2 90(2) . .
C75' O25' Y1 153(2) . .
Y2 O25' Y1 103.1(10) . .
C75' O26' Y2 94.3(18) . .
O25' C75' O26' 118(3) . .
O25' C75' C4' 124(2) . .
O26' C75' C4' 117(2) . .
O25' C75' Y2 61.0(18) . .
O26' C75' Y2 57.0(15) . .
C4' C75' Y2 166.5(18) . .
C36' C4' C37' 109.9(18) . .
C36' C4' C77' 110.6(18) . .
C37' C4' C77' 108.8(17) . .
C36' C4' C75' 109.5(18) . .
C37' C4' C75' 109.2(18) . .
C77' C4' C75' 108.7(18) . .
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 . .
C3 C127 C39 110.9(15) . .
C3 C127 C59 110.3(13) . .
C39 C127 C59 111.4(14) . .
C3 C127 C2 108.0(14) . .
C39 C127 C2 108.2(14) . .
C59 C127 C2 107.9(14) . .
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 . .
C48 C45 C43 109.7(13) . .
C48 C45 C44 109.2(13) . .
C43 C45 C44 109.7(13) . .
C48 C45 C50 109.3(13) . .
C43 C45 C50 109.9(13) . .
C44 C45 C50 109.1(13) . .
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 O32 123(3) . .
O31 N1 O33 119(3) . .
O32 N1 O33 117(2) . .
O31 N1 O30 22.4(16) . 2_656
O32 N1 O30 122(2) . 2_656
O33 N1 O30 119(2) . 2_656
O30 O31 N1 115(5) 2_656 .
O30 O31 N2 31(3) 2_656 2_656
N1 O31 N2 88(2) . 2_656
N1 O32 Co3 123.1(17) . .
N1 O32 Co1 87.0(15) . .
Co3 O32 Co1 149.8(9) . .
N1 O33 Co1 97.2(15) . .
O30 N2 O28 117(3) . .
O30 N2 O29 129(3) . .
O28 N2 O29 114(2) . .
O30 N2 O31 17.4(17) . 2_656
O28 N2 O31 130(2) . 2_656
O29 N2 O31 115(2) . 2_656
N2 O28 Co3 99(2) . .
O29 O29 N2 155(3) 2_656 .
O29 O29 Co3 81(2) 2_656 2_656
N2 O29 Co3 121.0(18) . 2_656
O29 O29 Co3 71(2) 2_656 .
N2 O29 Co3 88.1(18) . .
Co3 O29 Co3 150.9(8) 2_656 .
O31 O30 N2 131(5) 2_656 .
O31 O30 N1 43(3) 2_656 2_656
N2 O30 N1 94(2) . 2_656
O31' N1' O33' 117(3) . .
O31' N1' O32' 128(3) . .
O33' N1' O32' 115(2) . .
O31' N1' O30' 17.5(17) . 2_656
O33' N1' O30' 125(2) . 2_656
O32' N1' O30' 118(2) . 2_656
O30' O31' N1' 125(6) 2_656 .
O30' O31' N2' 34(4) 2_656 2_656
N1' O31' N2' 91(2) . 2_656
N1' O32' Co1 122.5(16) . .
N1' O32' Co3 86.8(15) . .
Co1 O32' Co3 150.3(9) . .
N1' O33' Co3 99.0(18) . .
O29' N2' O30' 117(2) . .
O29' N2' O28' 121(2) . .
O30' N2' O28' 123(3) . .
O29' N2' O31' 122(2) . 2_656
O30' N2' O31' 16.0(17) . 2_656
O28' N2' O31' 116(2) . 2_656
O28' O28' N2' 139(3) 2_656 .
O28' O28' Co1 91.2(18) 2_656 2_656
N2' O28' Co1 127.7(16) . 2_656
O28' O28' Co1 59.6(16) 2_656 .
N2' O28' Co1 82.5(15) . .
Co1 O28' Co1 149.7(8) 2_656 .
N2' O29' Co1 99.9(16) . .
O31' O30' N2' 130(6) 2_656 .
O31' O30' N1' 38(4) 2_656 2_656
N2' O30' N1' 92(2) . 2_656
C42 O8 Y2 138(3) . .
O15 C42 O8 117(4) . .
O15 C42 C32 114(3) . .
O8 C42 C32 122(3) . .
C51 C32 C40 112.9(17) . .
C51 C32 C41 113.8(17) . .
C40 C32 C41 112.7(18) . .
C51 C32 C42 106(2) . .
C40 C32 C42 105.1(18) . .
C41 C32 C42 105.6(18) . .
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' Y2 162(3) . .
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 . .
C42' C32' C40' 113(2) . .
C42' C32' C51' 112(2) . .
C40' C32' C51' 106(2) . .
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 123(4) . .
O8' C42' C32' 117(4) . .
O15 C42' C32' 120(2) . .
H1WA O1W H1WB 120.0 . .
H2WA O2W H2WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O25 2.132(18) .
Y1 O6 2.193(9) 2_656
Y1 O13 2.230(11) .
Y1 O10 2.264(10) .
Y1 O3 2.332(9) .
Y1 O2 2.380(8) .
Y1 O4 2.444(10) .
Y1 O25' 2.45(2) .
Y1 P1 3.048(4) .
Y1 Co1 3.479(2) .
Y1 Y2 3.761(2) .
Y2 O8' 2.15(3) .
Y2 O7 2.219(13) .
Y2 O11 2.247(9) .
Y2 O26' 2.26(3) .
Y2 O3 2.344(9) .
Y2 O25' 2.35(3) .
Y2 O5 2.385(9) .
Y2 O8 2.43(3) .
Y2 O45 2.451(9) .
Y2 O26 2.62(3) .
Y2 C75' 2.69(3) .
Y2 O25 2.75(3) .
Y3 O9 2.213(10) .
Y3 O16 2.268(13) .
Y3 O14' 2.27(3) .
Y3 O22 2.27(2) .
Y3 O19 2.291(11) .
Y3 O34 2.32(3) .
Y3 O46 2.374(9) .
Y3 O34' 2.39(3) .
Y3 O38' 2.41(2) .
Y3 O22' 2.62(3) .
Y3 O14 2.63(3) .
Y3 C81' 2.90(2) .
Y4 O38 2.04(2) .
Y4 O36 2.18(3) 2_656
Y4 O18 2.29(3) .
Y4 O34 2.32(3) .
Y4 O22 2.43(3) .
Y4 O20 2.42(3) .
Y4 O23 2.42(2) .
Y4 C81 2.43(2) .
Y4 O21 2.68(3) .
Y4 P4 3.234(14) .
Y4 Co3 3.472(6) .
O34 Co3 2.227(4) .
O34 H34D 1.0000 .
C81 O38 1.298(10) .
C81 O22 1.301(10) .
C81 C90 1.503(9) .
C90 C85 1.513(9) .
C90 C91 1.522(19) .
C90 C88 1.543(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 .
Y4' O36' 2.23(3) 2_656
Y4' O20' 2.25(3) .
Y4' O34' 2.39(3) .
Y4' O21' 2.42(2) .
Y4' O18' 2.43(3) .
Y4' O22' 2.46(3) .
Y4' O23' 2.51(2) .
Y4' P4' 3.036(12) .
Y4' Co3 3.456(6) .
Y4' Co5 3.494(7) .
O34' Co3 1.990(18) .
O34' H34E 1.0000 .
C81' O38' 1.292(10) .
C81' O22' 1.308(10) .
C81' C90' 1.496(10) .
C90' C88' 1.491(19) .
C90' C85' 1.509(10) .
C90' C91' 1.512(19) .
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 2.047(9) .
Co1 O29' 2.06(2) .
Co1 O3 2.068(9) .
Co1 O5 2.068(9) .
Co1 O28' 2.074(18) 2_656
Co1 O33 2.089(19) .
Co1 O32' 2.101(19) .
Co1 O32 2.322(19) .
Co1 O28' 2.404(18) .
Co2 O12 1.79(4) 2_656
Co2 O12 1.79(4) .
Co2 O4 1.984(9) .
Co2 O4 1.984(9) 2_656
Co2 O12' 2.07(4) 2_656
Co2 O12' 2.07(4) .
Co3 O46 2.016(12) .
Co3 O23' 2.04(3) .
Co3 O33' 2.06(2) .
Co3 O28 2.07(2) .
Co3 O32 2.093(19) .
Co3 O23 2.13(3) .
Co3 O29 2.16(2) 2_656
Co3 O29 2.25(2) .
Co3 O32' 2.310(19) .
Co4 O14 1.83(3) .
Co4 O17 1.950(12) .
Co4 O15 1.968(14) .
Co4 O45 1.996(12) .
Co4 O14' 2.24(3) .
Co5 O21 1.71(3) .
Co5 O21 1.71(3) 2_656
Co5 O24 1.88(3) .
Co5 O24 1.88(3) 2_656
Co5 O24' 2.08(3) 2_656
Co5 O24' 2.08(3) .
Co5 O21' 2.25(3) .
Co5 O21' 2.25(3) 2_656
Co5 Y4' 3.494(7) 2_656
P1 O6 1.502(10) .
P1 O2 1.538(10) .
P1 O4 1.551(9) .
P1 C21 1.801(13) .
P2 O9 1.508(11) .
P2 O5 1.529(10) .
P2 O45 1.543(11) .
P2 C24 1.811(16) .
P3 O7 1.42(2) .
P3 O14 1.55(3) .
P3 O46 1.73(2) .
P3 C60 1.83(3) .
P3' O46 1.383(19) .
P3' O14' 1.52(3) .
P3' O7 1.60(2) .
P3' C60 1.85(3) .
P4 O23 1.54(3) .
P4 O21 1.54(2) .
P4 O36 1.55(3) .
P4 C55 1.77(3) .
O36 Y4 2.18(3) 2_656
C55 C57 1.55(2) .
C55 C80 1.55(2) .
C55 C56 1.56(2) .
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' 1.50(3) .
P4' O23' 1.53(3) .
P4' O21' 1.57(2) .
P4' C55' 1.80(3) .
O36' Y4' 2.23(3) 2_656
C55' C57' 1.54(2) .
C55' C80' 1.55(2) .
C55' C56' 1.55(2) .
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 Y1 2.193(9) 2_656
O10 C53' 1.204(18) .
O10 C53 1.343(10) .
O20 C50 1.23(3) .
O20' C50 1.38(4) .
O24 C50 1.53(4) .
O24' C50 1.09(4) .
C21 C103 1.50(2) .
C21 C47 1.54(2) .
C21 C38 1.55(2) .
O13 C71 1.23(2) .
C24 C34 1.50(2) .
C24 C92 1.52(2) .
C24 C146 1.56(3) .
O16 C59 1.243(15) .
C27 C100 1.46(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O11 C53' 1.208(17) .
O11 C53 1.341(10) .
C29 C74 1.46(3) .
C29 C46 1.49(3) .
C29 C71 1.52(3) .
C29 C61 1.53(3) .
O17 C59 1.236(15) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O19 C63 1.23(2) .
O18 C63 1.40(4) .
O18' C63 1.16(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O15 C42 1.18(2) .
O15 C42' 1.41(5) .
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 1.39(7) .
O12' C71 1.14(7) .
C53 C100 1.39(2) .
C53' C100 1.69(3) .
C54 C60 1.51(3) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C58 C60 1.52(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C127 1.51(2) .
C60 C62 1.51(2) .
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 1.52(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C82 C97 1.55(3) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C87 C97 1.52(3) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C48 C45 1.461(18) .
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 1.46(3) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C95 C97 1.52(2) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C100 C150 1.62(3) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C50 C45 1.50(3) .
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 1.289(9) .
O26 C75 1.299(9) .
C75 C4 1.494(10) .
C4 C37 1.49(2) .
C4 C77 1.50(2) .
C4 C36 1.51(2) .
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' 1.291(10) .
O26' C75' 1.296(10) .
C75' C4' 1.496(10) .
C4' C36' 1.47(3) .
C4' C37' 1.48(3) .
C4' C77' 1.49(3) .
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 C3 1.489(18) .
C127 C39 1.496(10) .
C127 C2 1.530(19) .
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 1.469(18) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C43 1.464(18) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 O31 1.25(3) .
N1 O32 1.25(3) .
N1 O33 1.28(3) .
N1 O30 1.67(3) 2_656
O31 O30 0.70(3) 2_656
O31 N2 1.76(4) 2_656
N2 O30 1.22(3) .
N2 O28 1.23(4) .
N2 O29 1.31(3) .
N2 O31 1.76(4) 2_656
O29 O29 1.07(3) 2_656
O29 Co3 2.16(2) 2_656
O30 O31 0.70(3) 2_656
O30 N1 1.67(3) 2_656
N1' O31' 1.24(3) .
N1' O33' 1.27(3) .
N1' O32' 1.30(3) .
N1' O30' 1.67(3) 2_656
O31' O30' 0.61(3) 2_656
O31' N2' 1.69(3) 2_656
N2' O29' 1.21(3) .
N2' O30' 1.23(3) .
N2' O28' 1.26(3) .
N2' O31' 1.69(3) 2_656
O28' O28' 1.17(3) 2_656
O28' Co1 2.074(18) 2_656
O30' O31' 0.61(3) 2_656
O30' N1' 1.67(3) 2_656
O8 C42 1.20(2) .
C42 C32 1.58(6) .
C32 C51 1.512(10) .
C32 C40 1.53(2) .
C32 C41 1.539(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' 1.19(2) .
C51' C32' 1.496(10) .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C32' C42' 1.48(6) .
C32' C40' 1.49(2) .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
O1W H1WA 0.8500 .
O1W H1WB 0.8497 .
O2W H2WA 0.8502 .
O2W H2WB 0.8499 .
