#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117280.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_4117280
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            'C108 H222 Co6 Ho8 N2 O63 P6'
_chemical_formula_weight         4415.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4893(10)
_cell_length_b                   23.3904(14)
_cell_length_c                   22.4186(14)
_cell_measurement_temperature    100(2)
_cell_volume                     8571.6(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.2349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         15493
_refine_ls_number_restraints     1882
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+50.9867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                9652
_reflns_number_total             15493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_013.cif
_cod_data_source_block           cohom
_cod_database_code               4117280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Ho1 Ho 0.18655(3) 0.33506(2) 0.39013(2) 0.04412(15) Uani 1 1 d U . .
Ho2 Ho 0.14125(3) 0.33175(3) 0.13445(2) 0.05963(19) Uani 1 1 d U . .
Ho3 Ho 0.47610(4) 0.33389(4) 0.23082(3) 0.0848(3) Uani 1 1 d U . .
Co1 Co 0.30918(13) 0.2500 0.18140(10) 0.0573(6) Uani 1 2 d SU . .
Co2 Co 0.20962(15) 0.54888(9) 0.19841(10) 0.0898(6) Uani 1 1 d U . .
Co3 Co 0.16470(11) 0.2500 0.26245(9) 0.0415(5) Uani 1 2 d SU . .
Co4 Co 0.2086(3) 0.4874(2) 0.3252(2) 0.0495(10) Uani 0.502(2) 1 d PU . 1
Ho4 Ho 0.37545(14) 0.48638(10) 0.25381(10) 0.0572(5) Uani 0.502(2) 1 d PU . 1
O1 O 0.4158(9) 0.3920(8) 0.2970(7) 0.0594(18) Uani 0.502(2) 1 d PU . 1
O2 O 0.3335(9) 0.4581(7) 0.3445(7) 0.0509(18) Uani 0.502(2) 1 d PU . 1
O3 O 0.3141(9) 0.3497(7) 0.3578(7) 0.050(2) Uani 0.502(2) 1 d PU . 1
O17 O 0.1057(12) 0.5361(9) 0.3066(10) 0.085(3) Uani 0.502(2) 1 d PU . 1
O18 O 0.1096(14) 0.5934(9) 0.2279(12) 0.103(3) Uani 0.502(2) 1 d PU . 1
C13 C 0.0844(15) 0.5797(11) 0.2779(14) 0.097(3) Uani 0.502(2) 1 d PDU . 1
C14 C 0.0164(13) 0.6149(8) 0.3000(10) 0.112(4) Uani 0.502(2) 1 d PDU . 1
C15 C 0.026(2) 0.6775(8) 0.2843(16) 0.122(6) Uani 0.502(2) 1 d PDU . 1
H15A H -0.0178 0.6998 0.2985 0.183 Uiso 0.502(2) 1 calc PR . 1
H15B H 0.0233 0.6815 0.2405 0.183 Uiso 0.502(2) 1 calc PR . 1
H15C H 0.0792 0.6914 0.3036 0.183 Uiso 0.502(2) 1 calc PR . 1
C16 C 0.021(2) 0.6093(15) 0.3679(10) 0.136(7) Uani 0.502(2) 1 d PDU . 1
H16A H -0.0233 0.6311 0.3820 0.203 Uiso 0.502(2) 1 calc PR . 1
H16B H 0.0739 0.6242 0.3870 0.203 Uiso 0.502(2) 1 calc PR . 1
H16C H 0.0163 0.5689 0.3786 0.203 Uiso 0.502(2) 1 calc PR . 1
C17 C -0.0663(13) 0.5937(13) 0.2709(15) 0.135(8) Uani 0.502(2) 1 d PDU . 1
H17A H -0.1097 0.6159 0.2859 0.203 Uiso 0.502(2) 1 calc PR . 1
H17B H -0.0725 0.5532 0.2808 0.203 Uiso 0.502(2) 1 calc PR . 1
H17C H -0.0702 0.5981 0.2271 0.203 Uiso 0.502(2) 1 calc PR . 1
O27 O 0.4138(11) 0.5701(8) 0.3099(9) 0.080(2) Uani 0.502(2) 1 d PU . 1
O28 O 0.2795(11) 0.5632(7) 0.2960(8) 0.0701(18) Uani 0.502(2) 1 d PU . 1
C50 C 0.348(2) 0.586(2) 0.3199(18) 0.077(2) Uani 0.502(2) 1 d PDU . 1
C51 C 0.3435(11) 0.6366(11) 0.3648(11) 0.086(3) Uani 0.502(2) 1 d PDU . 1
C52 C 0.2728(16) 0.6750(12) 0.3420(15) 0.122(8) Uani 0.502(2) 1 d PDU . 1
H52A H 0.2702 0.7069 0.3699 0.183 Uiso 0.502(2) 1 calc PR . 1
H52B H 0.2217 0.6531 0.3388 0.183 Uiso 0.502(2) 1 calc PR . 1
H52C H 0.2806 0.6898 0.3022 0.183 Uiso 0.502(2) 1 calc PR . 1
C53 C 0.4218(16) 0.6705(12) 0.3705(14) 0.097(5) Uani 0.502(2) 1 d PDU . 1
H53A H 0.4185 0.7022 0.3986 0.145 Uiso 0.502(2) 1 calc PR . 1
H53B H 0.4299 0.6857 0.3310 0.145 Uiso 0.502(2) 1 calc PR . 1
H53C H 0.4678 0.6456 0.3854 0.145 Uiso 0.502(2) 1 calc PR . 1
C54 C 0.3313(18) 0.6136(13) 0.4258(11) 0.109(7) Uani 0.502(2) 1 d PDU . 1
H54A H 0.3287 0.6455 0.4539 0.163 Uiso 0.502(2) 1 calc PR . 1
H54B H 0.3771 0.5885 0.4407 0.163 Uiso 0.502(2) 1 calc PR . 1
H54C H 0.2800 0.5919 0.4225 0.163 Uiso 0.502(2) 1 calc PR . 1
O19 O 0.2657(16) 0.6169(11) 0.1674(11) 0.108(4) Uani 0.502(2) 1 d PU . 1
O20 O 0.3533(16) 0.5454(11) 0.1749(10) 0.103(3) Uani 0.502(2) 1 d PU . 1
C18 C 0.3281(19) 0.5974(13) 0.1620(13) 0.108(3) Uani 0.502(2) 1 d PDU . 1
C19 C 0.3903(15) 0.6364(10) 0.1384(9) 0.113(4) Uani 0.502(2) 1 d PDU . 1
C20 C 0.4631(16) 0.6031(15) 0.1227(14) 0.120(6) Uani 0.502(2) 1 d PDU . 1
H20A H 0.5011 0.6291 0.1063 0.180 Uiso 0.502(2) 1 calc PR . 1
H20B H 0.4445 0.5738 0.0928 0.180 Uiso 0.502(2) 1 calc PR . 1
H20C H 0.4909 0.5847 0.1591 0.180 Uiso 0.502(2) 1 calc PR . 1
C21 C 0.354(2) 0.6676(12) 0.0825(11) 0.121(6) Uani 0.502(2) 1 d PDU . 1
H21A H 0.3962 0.6915 0.0680 0.182 Uiso 0.502(2) 1 calc PR . 1
H21B H 0.3089 0.6918 0.0919 0.182 Uiso 0.502(2) 1 calc PR . 1
H21C H 0.3336 0.6399 0.0514 0.182 Uiso 0.502(2) 1 calc PR . 1
C22 C 0.422(2) 0.6806(12) 0.1843(13) 0.131(7) Uani 0.502(2) 1 d PDU . 1
H22A H 0.4616 0.7053 0.1676 0.196 Uiso 0.502(2) 1 calc PR . 1
H22B H 0.4492 0.6615 0.2205 0.196 Uiso 0.502(2) 1 calc PR . 1
H22C H 0.3766 0.7038 0.1948 0.196 Uiso 0.502(2) 1 calc PR . 1
Ho4' Ho 0.24583(10) 0.47832(7) 0.32914(8) 0.0483(4) Uani 0.498(2) 1 d PU . 2
Co4' Co 0.3835(5) 0.4791(3) 0.2311(2) 0.0599(13) Uani 0.498(2) 1 d PU . 2
O1' O 0.4021(9) 0.3428(8) 0.3116(7) 0.060(2) Uani 0.498(2) 1 d PU . 2
O2' O 0.3803(9) 0.4486(7) 0.3223(6) 0.0523(18) Uani 0.498(2) 1 d PU . 2
O3' O 0.2943(8) 0.3820(7) 0.3683(7) 0.047(2) Uani 0.498(2) 1 d PU . 2
O17' O 0.1464(12) 0.5416(9) 0.2927(10) 0.085(3) Uani 0.498(2) 1 d PU . 2
O18' O 0.1632(13) 0.6119(9) 0.2339(11) 0.095(3) Uani 0.498(2) 1 d PU . 2
C13' C 0.1325(17) 0.5900(11) 0.2767(14) 0.094(3) Uani 0.498(2) 1 d PDU . 2
C14' C 0.0841(13) 0.6300(10) 0.3122(11) 0.106(3) Uani 0.498(2) 1 d PDU . 2
C15' C 0.1419(19) 0.6686(12) 0.3502(13) 0.121(7) Uani 0.498(2) 1 d PDU . 2
H15D H 0.1715 0.6923 0.3242 0.181 Uiso 0.498(2) 1 calc PR . 2
H15E H 0.1810 0.6455 0.3767 0.181 Uiso 0.498(2) 1 calc PR . 2
H15F H 0.1111 0.6932 0.3745 0.181 Uiso 0.498(2) 1 calc PR . 2
C16' C 0.027(2) 0.6648(12) 0.2694(17) 0.121(6) Uani 0.498(2) 1 d PDU . 2
H16D H 0.0585 0.6891 0.2453 0.181 Uiso 0.498(2) 1 calc PR . 2
H16E H -0.0071 0.6887 0.2920 0.181 Uiso 0.498(2) 1 calc PR . 2
H16F H -0.0082 0.6392 0.2427 0.181 Uiso 0.498(2) 1 calc PR . 2
C17' C 0.0364(18) 0.5953(15) 0.3515(14) 0.121(6) Uani 0.498(2) 1 d PDU . 2
H17D H 0.0742 0.5735 0.3804 0.181 Uiso 0.498(2) 1 calc PR . 2
H17E H 0.0003 0.5689 0.3266 0.181 Uiso 0.498(2) 1 calc PR . 2
H17F H 0.0035 0.6208 0.3734 0.181 Uiso 0.498(2) 1 calc PR . 2
O27' O 0.3314(12) 0.5566(8) 0.2766(9) 0.073(2) Uani 0.498(2) 1 d PU . 2
O29' O 0.3130(11) 0.5595(7) 0.3710(9) 0.076(3) Uani 0.498(2) 1 d PU . 2
C50' C 0.344(2) 0.5819(19) 0.3281(15) 0.077(2) Uani 0.498(2) 1 d PDU . 2
C51' C 0.4072(14) 0.6272(10) 0.3383(8) 0.083(3) Uani 0.498(2) 1 d PDU . 2
C52' C 0.3925(19) 0.6618(12) 0.3922(12) 0.096(5) Uani 0.498(2) 1 d PDU . 2
H52D H 0.3960 0.6369 0.4277 0.144 Uiso 0.498(2) 1 calc PR . 2
H52E H 0.3379 0.6791 0.3851 0.144 Uiso 0.498(2) 1 calc PR . 2
H52F H 0.4339 0.6920 0.3992 0.144 Uiso 0.498(2) 1 calc PR . 2
C53' C 0.4898(15) 0.5995(13) 0.3495(13) 0.105(6) Uani 0.498(2) 1 d PDU . 2
H53D H 0.4983 0.5759 0.3147 0.158 Uiso 0.498(2) 1 calc PR . 2
H53E H 0.4929 0.5755 0.3855 0.158 Uiso 0.498(2) 1 calc PR . 2
H53F H 0.5321 0.6292 0.3555 0.158 Uiso 0.498(2) 1 calc PR . 2
C54' C 0.401(2) 0.6645(11) 0.2837(13) 0.123(8) Uani 0.498(2) 1 d PDU . 2
H54D H 0.4110 0.6415 0.2487 0.184 Uiso 0.498(2) 1 calc PR . 2
H54E H 0.4427 0.6948 0.2901 0.184 Uiso 0.498(2) 1 calc PR . 2
H54F H 0.3468 0.6817 0.2764 0.184 Uiso 0.498(2) 1 calc PR . 2
O19' O 0.2812(17) 0.5855(11) 0.1405(11) 0.109(3) Uani 0.498(2) 1 d PU . 2
O20' O 0.3867(15) 0.5290(10) 0.1571(10) 0.099(3) Uani 0.498(2) 1 d PU . 2
C18' C 0.3557(18) 0.5702(12) 0.1349(12) 0.107(3) Uani 0.498(2) 1 d PDU . 2
C19' C 0.3996(13) 0.6091(9) 0.0949(9) 0.112(4) Uani 0.498(2) 1 d PDU . 2
C20' C 0.4879(14) 0.5890(15) 0.0995(13) 0.116(6) Uani 0.498(2) 1 d PDU . 2
H20D H 0.5176 0.6129 0.0738 0.174 Uiso 0.498(2) 1 calc PR . 2
H20E H 0.4892 0.5491 0.0863 0.174 Uiso 0.498(2) 1 calc PR . 2
H20F H 0.5137 0.5921 0.1413 0.174 Uiso 0.498(2) 1 calc PR . 2
C21' C 0.3567(18) 0.6034(12) 0.0311(9) 0.109(7) Uani 0.498(2) 1 d PDU . 2
H21D H 0.3846 0.6272 0.0041 0.164 Uiso 0.498(2) 1 calc PR . 2
H21E H 0.2998 0.6160 0.0296 0.164 Uiso 0.498(2) 1 calc PR . 2
H21F H 0.3579 0.5634 0.0183 0.164 Uiso 0.498(2) 1 calc PR . 2
C22' C 0.394(2) 0.6697(9) 0.1182(14) 0.121(6) Uani 0.498(2) 1 d PDU . 2
H22D H 0.4227 0.6957 0.0937 0.182 Uiso 0.498(2) 1 calc PR . 2
H22E H 0.4198 0.6715 0.1601 0.182 Uiso 0.498(2) 1 calc PR . 2
H22F H 0.3367 0.6810 0.1158 0.182 Uiso 0.498(2) 1 calc PR . 2
P1 P 0.08583(17) 0.37707(13) 0.27424(14) 0.0510(7) Uani 1 1 d U . .
P2 P 0.37752(17) 0.39414(14) 0.35244(14) 0.0513(7) Uani 1 1 d U . .
P3 P 0.3454(3) 0.3776(2) 0.13197(16) 0.0819(10) Uani 1 1 d U . .
O4 O 0.1013(4) 0.3159(3) 0.2988(3) 0.0469(14) Uani 1 1 d U . .
O5 O 0.1032(4) 0.3852(3) 0.2104(3) 0.0568(16) Uani 1 1 d U . .
O6 O 0.1421(4) 0.4133(3) 0.3204(3) 0.0523(14) Uani 1 1 d U . .
O7 O 0.2543(6) 0.3844(4) 0.1254(4) 0.0784(19) Uani 1 1 d U . .
O8 O 0.3751(5) 0.3162(5) 0.1467(4) 0.0795(18) Uani 1 1 d U . .
O9 O 0.3910(6) 0.4133(4) 0.1831(4) 0.0818(16) Uani 1 1 d U . .
O10 O 0.4083(7) 0.2500 0.2500(5) 0.074(2) Uani 1 2 d SU . .
H10D H 0.3904 0.2500 0.2909 0.089 Uiso 1 2 calc SR . .
O11 O 0.0933(6) 0.2500 0.1787(5) 0.055(2) Uani 1 2 d SU . .
H11D H 0.0331 0.2500 0.1805 0.066 Uiso 1 2 calc SR . .
O12 O 0.2350(4) 0.3072(3) 0.2202(3) 0.0485(15) Uani 1 1 d U . .
H12D H 0.2622 0.3391 0.2449 0.058 Uiso 1 1 calc R . .
O13 O 0.2132(7) 0.2500 0.1109(5) 0.066(2) Uani 1 2 d SU . .
H13A H 0.2304 0.2500 0.0698 0.079 Uiso 1 2 calc SR . .
O14 O 0.2292(5) 0.2500 0.3502(4) 0.0440(18) Uani 1 2 d SU . .
H14A H 0.2897 0.2500 0.3492 0.053 Uiso 1 2 calc SR . .
O15 O 0.2058(14) 0.4109(8) 0.4467(7) 0.068(3) Uani 0.54(2) 1 d PU . 1
O15' O 0.1572(16) 0.4061(9) 0.4554(9) 0.069(3) Uani 0.46(2) 1 d PU . 2
O16 O 0.2058(5) 0.4935(4) 0.4179(4) 0.0724(19) Uani 1 1 d U . .
O21 O 0.5101(5) 0.4923(4) 0.2493(4) 0.087(2) Uani 1 1 d U . .
O22 O 0.5580(6) 0.4073(6) 0.2441(7) 0.143(3) Uani 1 1 d U . .
O23 O 0.5728(5) 0.2970(7) 0.3035(5) 0.119(3) Uani 1 1 d U . .
O24 O 0.5595(7) 0.2964(7) 0.1718(5) 0.129(3) Uani 1 1 d U . .
O25 O 0.2586(4) 0.2975(4) 0.4748(3) 0.0563(18) Uani 1 1 d U . .
O26 O 0.0814(5) 0.2974(5) 0.4307(4) 0.086(2) Uani 1 1 d U . .
O30 O 0.0530(12) 0.4144(9) 0.0912(8) 0.091(3) Uani 0.541(8) 1 d PU A 1
O31 O -0.0068(17) 0.3232(15) 0.0919(11) 0.098(4) Uani 0.541(8) 1 d PU A 1
C69 C -0.0108(17) 0.3811(12) 0.0851(11) 0.101(4) Uani 0.541(8) 1 d PDU A 1
C70 C -0.0903(16) 0.4031(9) 0.0540(9) 0.117(5) Uani 0.541(8) 1 d PDU A 1
C71 C -0.1538(13) 0.3823(13) 0.0807(13) 0.135(8) Uani 0.541(8) 1 d PDU A 1
H71A H -0.2055 0.3971 0.0598 0.202 Uiso 0.541(8) 1 calc PR A 1
H71B H -0.1477 0.3943 0.1229 0.202 Uiso 0.541(8) 1 calc PR A 1
H71C H -0.1540 0.3404 0.0786 0.202 Uiso 0.541(8) 1 calc PR A 1
C72 C -0.0922(18) 0.4616(11) 0.0566(13) 0.130(8) Uani 0.541(8) 1 d PDU A 1
H72A H -0.1447 0.4754 0.0361 0.195 Uiso 0.541(8) 1 calc PR A 1
H72B H -0.0475 0.4773 0.0367 0.195 Uiso 0.541(8) 1 calc PR A 1
H72C H -0.0856 0.4739 0.0987 0.195 Uiso 0.541(8) 1 calc PR A 1
C73 C -0.1011(17) 0.3871(13) -0.0050(11) 0.139(8) Uani 0.541(8) 1 d PDU A 1
H73A H -0.1535 0.4019 -0.0246 0.209 Uiso 0.541(8) 1 calc PR A 1
H73B H -0.1009 0.3453 -0.0077 0.209 Uiso 0.541(8) 1 calc PR A 1
H73C H -0.0566 0.4026 -0.0251 0.209 Uiso 0.541(8) 1 calc PR A 1
O2W O 0.133(2) 0.3290(11) 0.0177(9) 0.099(4) Uani 0.541(8) 1 d PU A 1
H2WB H 0.1692 0.3520 0.0088 0.119 Uiso 0.541(8) 1 d PR A 1
H2WA H 0.1394 0.2976 0.0000 0.119 Uiso 0.541(8) 1 d PR A 1
O30' O 0.1037(15) 0.4076(10) 0.0622(7) 0.093(3) Uani 0.459(8) 1 d PDU A 2
O31' O 0.128(3) 0.3271(10) 0.0332(9) 0.096(4) Uani 0.459(8) 1 d PDU A 2
C69' C 0.1168(18) 0.3783(9) 0.0177(9) 0.099(4) Uani 0.459(8) 1 d PDU A 2
C70' C 0.0974(13) 0.3983(8) -0.0470(9) 0.109(5) Uani 0.459(8) 1 d PDU A 2
C71' C 0.092(2) 0.4636(8) -0.0506(12) 0.125(8) Uani 0.459(8) 1 d PDU A 2
H71D H 0.1440 0.4802 -0.0325 0.187 Uiso 0.459(8) 1 calc PR A 2
H71E H 0.0478 0.4769 -0.0288 0.187 Uiso 0.459(8) 1 calc PR A 2
H71F H 0.0808 0.4753 -0.0929 0.187 Uiso 0.459(8) 1 calc PR A 2
C72' C 0.1627(16) 0.3794(14) -0.0850(11) 0.121(8) Uani 0.459(8) 1 d PDU A 2
H72D H 0.2163 0.3934 -0.0668 0.181 Uiso 0.459(8) 1 calc PR A 2
H72E H 0.1501 0.3950 -0.1258 0.181 Uiso 0.459(8) 1 calc PR A 2
H72F H 0.1638 0.3376 -0.0870 0.181 Uiso 0.459(8) 1 calc PR A 2
C73' C 0.0154(14) 0.3746(13) -0.0763(13) 0.122(8) Uani 0.459(8) 1 d PDU A 2
H73D H -0.0277 0.3856 -0.0524 0.182 Uiso 0.459(8) 1 calc PR A 2
H73E H 0.0185 0.3328 -0.0783 0.182 Uiso 0.459(8) 1 calc PR A 2
H73F H 0.0028 0.3901 -0.1171 0.182 Uiso 0.459(8) 1 calc PR A 2
O2W' O 0.0009(19) 0.3331(15) 0.1106(13) 0.088(5) Uani 0.459(8) 1 d PU A 2
H2WC H -0.0301 0.3161 0.1323 0.106 Uiso 0.459(8) 1 d PR A 2
H2WD H -0.0197 0.3516 0.0796 0.106 Uiso 0.459(8) 1 d PR A 2
O33 O 0.2454(5) 0.4732(4) 0.2316(4) 0.0671(14) Uani 1 1 d U . .
H3D H 0.2257 0.4380 0.2088 0.080 Uiso 1 1 calc R B 1
O1W O 0.1299(10) 0.5171(6) 0.1336(7) 0.169(5) Uani 1 1 d U . .
H1WA H 0.1053 0.4859 0.1390 0.203 Uiso 1 1 d R . .
H1WB H 0.1200 0.5345 0.1002 0.203 Uiso 1 1 d R . .
C1 C 0.4516(6) 0.3940(6) 0.4197(5) 0.060(2) Uani 1 1 d U . .
C2 C 0.5292(8) 0.4252(8) 0.4057(7) 0.098(4) Uani 1 1 d U . .
H2A H 0.5698 0.4256 0.4418 0.147 Uiso 1 1 calc R . .
H2B H 0.5153 0.4645 0.3933 0.147 Uiso 1 1 calc R . .
H2C H 0.5517 0.4052 0.3732 0.147 Uiso 1 1 calc R . .
C3 C 0.4713(8) 0.3331(6) 0.4381(6) 0.078(3) Uani 1 1 d U . .
H3A H 0.5114 0.3327 0.4745 0.116 Uiso 1 1 calc R . .
H3B H 0.4941 0.3133 0.4055 0.116 Uiso 1 1 calc R . .
H3C H 0.4213 0.3136 0.4462 0.116 Uiso 1 1 calc R . .
C4 C 0.4138(7) 0.4258(6) 0.4696(5) 0.070(3) Uani 1 1 d U . .
H4A H 0.4530 0.4265 0.5064 0.104 Uiso 1 1 calc R . .
H4B H 0.3637 0.4062 0.4774 0.104 Uiso 1 1 calc R . .
H4C H 0.4005 0.4651 0.4566 0.104 Uiso 1 1 calc R . .
C5 C -0.0211(7) 0.3949(6) 0.2767(6) 0.066(3) Uani 1 1 d U . .
C6 C -0.0411(7) 0.4485(6) 0.2384(7) 0.081(4) Uani 1 1 d U . .
H6A H -0.0986 0.4589 0.2390 0.121 Uiso 1 1 calc R . .
H6B H -0.0316 0.4409 0.1969 0.121 Uiso 1 1 calc R . .
H6C H -0.0060 0.4801 0.2548 0.121 Uiso 1 1 calc R . .
C7 C -0.0746(7) 0.3456(6) 0.2513(8) 0.088(4) Uani 1 1 d U . .
H7A H -0.1322 0.3552 0.2525 0.133 Uiso 1 1 calc R . .
H7B H -0.0605 0.3112 0.2754 0.133 Uiso 1 1 calc R . .
H7C H -0.0656 0.3385 0.2096 0.133 Uiso 1 1 calc R . .
C8 C -0.0345(8) 0.4059(7) 0.3419(6) 0.083(4) Uani 1 1 d U . .
H8A H -0.0921 0.4156 0.3434 0.124 Uiso 1 1 calc R . .
H8B H 0.0002 0.4378 0.3582 0.124 Uiso 1 1 calc R . .
H8C H -0.0203 0.3715 0.3660 0.124 Uiso 1 1 calc R . .
C9 C 0.3813(12) 0.3975(9) 0.0615(7) 0.115(4) Uani 1 1 d U . .
C10 C 0.4701(11) 0.4101(9) 0.0705(7) 0.122(5) Uani 1 1 d U . .
H10A H 0.4875 0.4213 0.0320 0.184 Uiso 1 1 calc R . .
H10B H 0.5002 0.3759 0.0858 0.184 Uiso 1 1 calc R . .
H10C H 0.4812 0.4413 0.0995 0.184 Uiso 1 1 calc R . .
C11 C 0.3630(13) 0.3471(9) 0.0164(7) 0.135(6) Uani 1 1 d U . .
H11A H 0.3813 0.3572 -0.0221 0.203 Uiso 1 1 calc R . .
H11B H 0.3040 0.3395 0.0102 0.203 Uiso 1 1 calc R . .
H11C H 0.3921 0.3129 0.0327 0.203 Uiso 1 1 calc R . .
C12 C 0.3336(13) 0.4513(10) 0.0372(7) 0.136(5) Uani 1 1 d U . .
H12A H 0.3520 0.4630 -0.0008 0.204 Uiso 1 1 calc R . .
H12B H 0.3435 0.4823 0.0666 0.204 Uiso 1 1 calc R . .
H12C H 0.2750 0.4426 0.0303 0.204 Uiso 1 1 calc R . .
C23 C 0.5682(10) 0.4612(10) 0.2413(10) 0.122(3) Uani 1 1 d U . .
C24 C 0.6537(10) 0.4848(11) 0.2431(11) 0.136(4) Uani 1 1 d U . .
C25 C 0.7152(10) 0.4454(10) 0.2837(11) 0.163(6) Uani 1 1 d U . .
H25A H 0.7120 0.4064 0.2676 0.244 Uiso 1 1 calc R . .
H25B H 0.7011 0.4452 0.3248 0.244 Uiso 1 1 calc R . .
H25C H 0.7710 0.4601 0.2840 0.244 Uiso 1 1 calc R . .
C26 C 0.6687(14) 0.4808(13) 0.1794(11) 0.187(7) Uani 1 1 d U . .
H26A H 0.6310 0.5063 0.1546 0.281 Uiso 1 1 calc R . .
H26B H 0.6599 0.4414 0.1652 0.281 Uiso 1 1 calc R . .
H26C H 0.7253 0.4921 0.1762 0.281 Uiso 1 1 calc R . .
C27 C 0.6585(10) 0.5455(9) 0.2670(10) 0.144(6) Uani 1 1 d U . .
H27A H 0.6204 0.5698 0.2411 0.216 Uiso 1 1 calc R . .
H27B H 0.7143 0.5600 0.2675 0.216 Uiso 1 1 calc R . .
H27C H 0.6438 0.5458 0.3080 0.216 Uiso 1 1 calc R . .
C28 C 0.1901(9) 0.4603(7) 0.4573(6) 0.076(2) Uani 1 1 d U . .
C29 C 0.1740(11) 0.4867(7) 0.5163(7) 0.093(3) Uani 1 1 d U . .
C30 C 0.1313(15) 0.4511(9) 0.5537(10) 0.155(6) Uani 1 1 d U . .
H30A H 0.0735 0.4488 0.5367 0.233 Uiso 1 1 calc R . .
H30B H 0.1358 0.4674 0.5942 0.233 Uiso 1 1 calc R . .
H30C H 0.1552 0.4127 0.5557 0.233 Uiso 1 1 calc R . .
C31 C 0.2637(14) 0.4825(11) 0.5559(9) 0.160(6) Uani 1 1 d U . .
H31A H 0.2611 0.4984 0.5961 0.240 Uiso 1 1 calc R . .
H31B H 0.3033 0.5043 0.5360 0.240 Uiso 1 1 calc R . .
H31C H 0.2807 0.4424 0.5595 0.240 Uiso 1 1 calc R . .
C32 C 0.1622(14) 0.5477(8) 0.5169(8) 0.140(6) Uani 1 1 d U . .
H32A H 0.1101 0.5573 0.4928 0.210 Uiso 1 1 calc R . .
H32B H 0.2070 0.5666 0.5000 0.210 Uiso 1 1 calc R . .
H32C H 0.1614 0.5606 0.5584 0.210 Uiso 1 1 calc R . .
C33 C 0.2706(10) 0.2500 0.5005(7) 0.058(3) Uani 1 2 d SU . .
C34 C 0.3089(12) 0.2500 0.5674(8) 0.075(4) Uani 1 2 d SU . .
C35 C 0.3948(13) 0.2500 0.5709(9) 0.113(6) Uani 1 2 d SU . .
H35A H 0.4190 0.2500 0.6132 0.170 Uiso 1 2 calc SR . .
H35B H 0.4126 0.2842 0.5510 0.170 Uiso 0.50 1 calc PR . .
H35C H 0.4126 0.2158 0.5510 0.170 Uiso 0.50 1 calc PR . .
C36 C 0.2793(14) 0.2975(10) 0.5997(8) 0.155(7) Uani 1 1 d U . .
H36A H 0.3041 0.2962 0.6419 0.232 Uiso 1 1 calc R . .
H36B H 0.2197 0.2951 0.5977 0.232 Uiso 1 1 calc R . .
H36C H 0.2941 0.3335 0.5816 0.232 Uiso 1 1 calc R . .
C37 C 0.0549(10) 0.2500 0.4453(9) 0.070(3) Uani 1 2 d SU . .
C38 C -0.0101(10) 0.2500 0.4852(8) 0.067(3) Uani 1 2 d SU . .
C39 C -0.0653(8) 0.3036(7) 0.4758(7) 0.089(4) Uani 1 1 d U . .
H39A H -0.0942 0.3037 0.4347 0.133 Uiso 1 1 calc R . .
H39B H -0.0314 0.3381 0.4822 0.133 Uiso 1 1 calc R . .
H39C H -0.1052 0.3031 0.5046 0.133 Uiso 1 1 calc R . .
C40 C 0.0342(12) 0.2500 0.5492(8) 0.082(5) Uani 1 2 d SU . .
H40A H 0.0694 0.2162 0.5553 0.122 Uiso 0.50 1 calc PR . .
H40B H -0.0060 0.2493 0.5777 0.122 Uiso 1 2 calc SR . .
H40C H 0.0678 0.2846 0.5558 0.122 Uiso 0.50 1 calc PR . .
C41 C 0.5852(16) 0.2500 0.1552(12) 0.123(4) Uani 1 2 d SU . .
C42 C 0.6491(18) 0.2500 0.1216(13) 0.136(5) Uani 1 2 d SU . .
C43 C 0.622(2) 0.2500 0.0577(12) 0.160(8) Uani 1 2 d SU . .
H43A H 0.5812 0.2198 0.0480 0.241 Uiso 0.50 1 calc PR . .
H43B H 0.6688 0.2431 0.0359 0.241 Uiso 0.50 1 calc PR . .
H43C H 0.5975 0.2871 0.0457 0.241 Uiso 0.50 1 calc PR . .
C44 C 0.7100(15) 0.2958(2) 0.1373(12) 0.209(8) Uani 1 1 d U . .
H44A H 0.7256 0.2966 0.1810 0.313 Uiso 1 1 calc R . .
H44B H 0.6862 0.3328 0.1239 0.313 Uiso 1 1 calc R . .
H44C H 0.7585 0.2884 0.1175 0.313 Uiso 1 1 calc RD . .
C45 C 0.6023(13) 0.2500 0.3186(13) 0.124(4) Uani 1 2 d SU . .
C46 C 0.6843(13) 0.2500 0.3643(13) 0.142(5) Uani 1 2 d SU . .
C47 C 0.6921(13) 0.3026(2) 0.3997(11) 0.215(8) Uani 1 1 d DU . .
H47A H 0.7438 0.3021 0.4268 0.322 Uiso 1 1 calc R . .
H47B H 0.6464 0.3054 0.4235 0.322 Uiso 1 1 calc R . .
H47C H 0.6912 0.3356 0.3727 0.322 Uiso 1 1 calc R . .
C48 C 0.7514(11) 0.2500 0.3232(12) 0.136(7) Uani 1 2 d SU . .
H48A H 0.8051 0.2500 0.3478 0.204 Uiso 1 2 calc SR . .
H48B H 0.7460 0.2842 0.2978 0.204 Uiso 0.50 1 calc PR . .
H48C H 0.7460 0.2158 0.2978 0.204 Uiso 0.50 1 calc PR . .
N1S N 0.213(4) 0.7500 0.192(3) 0.40(3) Uiso 1 2 d SDU . .
C1S C 0.170(6) 0.7500 0.144(4) 0.41(3) Uiso 1 2 d SDU . .
C2S C 0.159(2) 0.7500 0.077(3) 0.42(3) Uiso 1 2 d SDU . .
H2SA H 0.1122 0.7500 0.0450 0.631 Uiso 1 2 d SR . .
H2SC H 0.1925 0.7842 0.0727 0.631 Uiso 1 1 d RD . .
N2S N 0.207(6) 0.2500 -0.204(5) 0.55(4) Uiso 1 2 d SDU . .
C3S C 0.268(7) 0.284(5) -0.180(8) 0.55(4) Uiso 0.50 1 d PDU . .
C4S C 0.350(6) 0.2500 -0.145(5) 0.55(4) Uiso 1 2 d SDU . .
H4SA H 0.3811 0.2729 -0.1146 0.818 Uiso 0.50 1 d PR . .
H4SB H 0.3377 0.2138 -0.1277 0.818 Uiso 0.50 1 d PR . .
H4SC H 0.3801 0.2441 -0.1778 0.818 Uiso 0.50 1 d PR . .
O3W O 0.167(3) 0.2500 -0.042(2) 0.42(3) Uiso 1 2 d S . .
H3WA H 0.1791 0.2148 -0.0425 0.503 Uiso 0.50 1 d PR . .
H3WB H 0.1610 0.2696 -0.0738 0.503 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O15 Ho1 O3' 70.3(8) . .
O15 Ho1 O26 98.3(7) . .
O3' Ho1 O26 167.9(5) . .
O15 Ho1 O25 79.0(5) . .
O3' Ho1 O25 91.7(4) . .
O26 Ho1 O25 81.8(3) . .
O15 Ho1 O15' 21.8(6) . .
O3' Ho1 O15' 91.4(8) . .
O26 Ho1 O15' 77.8(7) . .
O25 Ho1 O15' 83.1(6) . .
O15 Ho1 O14 153.0(6) . .
O3' Ho1 O14 92.7(5) . .
O26 Ho1 O14 96.3(4) . .
O25 Ho1 O14 80.8(3) . .
O15' Ho1 O14 163.5(5) . .
O15 Ho1 O3 89.6(8) . .
O3' Ho1 O3 21.8(5) . .
O26 Ho1 O3 163.5(5) . .
O25 Ho1 O3 85.6(4) . .
O15' Ho1 O3 111.3(8) . .
O14 Ho1 O3 71.1(5) . .
O15 Ho1 O4 133.0(5) . .
O3' Ho1 O4 107.9(4) . .
O26 Ho1 O4 82.7(3) . .
O25 Ho1 O4 146.3(3) . .
O15' Ho1 O4 122.3(6) . .
O14 Ho1 O4 71.4(3) . .
O3 Ho1 O4 102.4(4) . .
O15 Ho1 O6 76.8(5) . .
O3' Ho1 O6 70.6(4) . .
O26 Ho1 O6 111.6(3) . .
O25 Ho1 O6 153.8(3) . .
O15' Ho1 O6 78.3(5) . .
O14 Ho1 O6 118.2(3) . .
O3 Ho1 O6 84.2(4) . .
O4 Ho1 O6 59.8(2) . .
O15 Ho1 P1 104.8(5) . .
O3' Ho1 P1 90.8(4) . .
O26 Ho1 P1 96.2(2) . .
O25 Ho1 P1 176.0(2) . .
O15' Ho1 P1 99.9(5) . .
O14 Ho1 P1 96.1(2) . .
O3 Ho1 P1 95.7(4) . .
O4 Ho1 P1 29.72(18) . .
O6 Ho1 P1 30.22(18) . .
O15 Ho1 Co3 159.9(5) . .
O3' Ho1 Co3 95.8(4) . .
O26 Ho1 Co3 96.2(3) . .
O25 Ho1 Co3 116.9(2) . .
O15' Ho1 Co3 158.4(6) . .
O14 Ho1 Co3 36.5(2) . .
O3 Ho1 Co3 80.1(4) . .
O4 Ho1 Co3 36.11(17) . .
O6 Ho1 Co3 84.98(17) . .
P1 Ho1 Co3 59.77(6) . .
O15 Ho1 Ho4' 57.8(5) . .
O3' Ho1 Ho4' 39.2(4) . .
O26 Ho1 Ho4' 137.9(3) . .
O25 Ho1 Ho4' 120.7(2) . .
O15' Ho1 Ho4' 71.2(6) . .
O14 Ho1 Ho4' 120.7(2) . .
O3 Ho1 Ho4' 58.3(4) . .
O4 Ho1 Ho4' 90.40(18) . .
O6 Ho1 Ho4' 35.11(16) . .
P1 Ho1 Ho4' 63.05(6) . .
Co3 Ho1 Ho4' 102.30(4) . .
O31' Ho2 O7 84.7(11) . .
O31' Ho2 O5 141.5(7) . .
O7 Ho2 O5 94.6(3) . .
O31' Ho2 O2W' 78.8(13) . .
O7 Ho2 O2W' 141.6(9) . .
O5 Ho2 O2W' 78.4(8) . .
O31' Ho2 O11 113.2(9) . .
O7 Ho2 O11 144.2(3) . .
O5 Ho2 O11 89.4(3) . .
O2W' Ho2 O11 74.0(9) . .
O31' Ho2 O13 73.7(7) . .
O7 Ho2 O13 88.7(3) . .
O5 Ho2 O13 144.7(3) . .
O2W' Ho2 O13 118.7(9) . .
O11 Ho2 O13 68.8(3) . .
O31' Ho2 O12 140.4(10) . .
O7 Ho2 O12 75.5(3) . .
O5 Ho2 O12 74.9(2) . .
O2W' Ho2 O12 135.9(8) . .
O11 Ho2 O12 71.3(3) . .
O13 Ho2 O12 71.9(3) . .
O31' Ho2 O30' 51.7(7) . .
O7 Ho2 O30' 71.5(6) . .
O5 Ho2 O30' 91.5(5) . .
O2W' Ho2 O30' 71.0(11) . .
O11 Ho2 O30' 144.1(6) . .
O13 Ho2 O30' 122.5(5) . .
O12 Ho2 O30' 143.1(6) . .
O31' Ho2 O31 69.7(14) . .
O7 Ho2 O31 141.2(8) . .
O5 Ho2 O31 88.7(8) . .
O2W' Ho2 O31 10.3(13) . .
O11 Ho2 O31 74.3(8) . .
O13 Ho2 O31 110.2(8) . .
O12 Ho2 O31 141.8(7) . .
O30' Ho2 O31 69.8(10) . .
O31' Ho2 O30 71.1(8) . .
O7 Ho2 O30 89.3(5) . .
O5 Ho2 O30 70.4(5) . .
O2W' Ho2 O30 52.6(10) . .
O11 Ho2 O30 125.2(5) . .
O13 Ho2 O30 144.8(5) . .
O12 Ho2 O30 140.7(5) . .
O30' Ho2 O30 26.4(6) . .
O31 Ho2 O30 55.5(9) . .
O31' Ho2 O2W 2.8(18) . .
O7 Ho2 O2W 81.9(8) . .
O5 Ho2 O2W 141.7(6) . .
O2W' Ho2 O2W 81.2(12) . .
O11 Ho2 O2W 115.4(7) . .
O13 Ho2 O2W 73.5(6) . .
O12 Ho2 O2W 138.8(8) . .
O30' Ho2 O2W 51.1(7) . .
O31 Ho2 O2W 72.2(10) . .
O30 Ho2 O2W 71.4(7) . .
O31' Ho2 C69' 25.7(4) . .
O7 Ho2 C69' 74.0(6) . .
O5 Ho2 C69' 117.7(4) . .
O2W' Ho2 C69' 76.2(10) . .
O11 Ho2 C69' 134.1(6) . .
O13 Ho2 C69' 97.0(5) . .
O12 Ho2 C69' 147.7(6) . .
O30' Ho2 C69' 26.3(3) . .
O31 Ho2 C69' 70.4(9) . .
O30 Ho2 C69' 49.0(6) . .
O2W Ho2 C69' 24.8(7) . .
O22 Ho3 O24 88.3(5) . .
O22 Ho3 O23 80.7(5) . .
O24 Ho3 O23 81.2(4) . .
O22 Ho3 O1' 101.7(6) . .
O24 Ho3 O1' 159.1(6) . .
O23 Ho3 O1' 82.4(4) . .
O22 Ho3 O10 160.6(5) . .
O24 Ho3 O10 97.3(5) . .
O23 Ho3 O10 81.8(4) . .
O1' Ho3 O10 67.5(5) . .
O22 Ho3 O1 76.2(5) . .
O24 Ho3 O1 164.5(5) . .
O23 Ho3 O1 94.7(5) . .
O1' Ho3 O1 30.6(5) . .
O10 Ho3 O1 96.8(5) . .
O22 Ho3 O8 126.9(5) . .
O24 Ho3 O8 83.2(4) . .
O23 Ho3 O8 147.7(5) . .
O1' Ho3 O8 104.4(4) . .
O10 Ho3 O8 72.4(4) . .
O1 Ho3 O8 107.0(4) . .
O22 Ho3 O9 77.0(4) . .
O24 Ho3 O9 113.5(4) . .
O23 Ho3 O9 152.7(4) . .
O1' Ho3 O9 86.8(4) . .
O10 Ho3 O9 116.9(3) . .
O1 Ho3 O9 64.8(4) . .
O8 Ho3 O9 59.4(3) . .
O22 Ho3 P3 101.5(4) . .
O24 Ho3 P3 97.7(3) . .
O23 Ho3 P3 177.5(4) . .
O1' Ho3 P3 98.2(4) . .
O10 Ho3 P3 96.1(3) . .
O1 Ho3 P3 87.0(4) . .
O8 Ho3 P3 29.7(3) . .
O9 Ho3 P3 29.8(2) . .
O22 Ho3 Co1 161.3(4) . .
O24 Ho3 Co1 96.6(4) . .
O23 Ho3 Co1 117.8(3) . .
O1' Ho3 Co1 79.7(4) . .
O10 Ho3 Co1 36.4(3) . .
O1 Ho3 Co1 98.5(4) . .
O8 Ho3 Co1 36.9(2) . .
O9 Ho3 Co1 84.5(2) . .
P3 Ho3 Co1 60.00(8) . .
O22 Ho3 Ho3 141.9(3) . 4_565
O24 Ho3 Ho3 66.7(4) . 4_565
O23 Ho3 Ho3 67.9(4) . 4_565
O1' Ho3 Ho3 95.1(4) . 4_565
O10 Ho3 Ho3 32.5(2) . 4_565
O1 Ho3 Ho3 125.7(4) . 4_565
O8 Ho3 Ho3 80.0(3) . 4_565
O9 Ho3 Ho3 138.4(2) . 4_565
P3 Ho3 Ho3 109.56(9) . 4_565
Co1 Ho3 Ho3 55.25(2) . 4_565
O12 Co1 O12 80.1(4) . 4_565
O12 Co1 O13 83.5(3) . .
O12 Co1 O13 83.5(3) 4_565 .
O12 Co1 O10 98.0(3) . .
O12 Co1 O10 98.0(3) 4_565 .
O13 Co1 O10 178.0(4) . .
O12 Co1 O8 172.5(3) . 4_565
O12 Co1 O8 92.4(3) 4_565 4_565
O13 Co1 O8 95.6(3) . 4_565
O10 Co1 O8 83.1(3) . 4_565
O12 Co1 O8 92.4(3) . .
O12 Co1 O8 172.5(3) 4_565 .
O13 Co1 O8 95.6(3) . .
O10 Co1 O8 83.1(3) . .
O8 Co1 O8 95.1(5) 4_565 .
O12 Co1 Ho2 89.5(2) . 4_565
O12 Co1 Ho2 43.18(19) 4_565 4_565
O13 Co1 Ho2 42.47(18) . 4_565
O10 Co1 Ho2 138.60(17) . 4_565
O8 Co1 Ho2 84.9(3) 4_565 4_565
O8 Co1 Ho2 137.5(3) . 4_565
O12 Co1 Ho2 43.19(19) . .
O12 Co1 Ho2 89.5(2) 4_565 .
O13 Co1 Ho2 42.47(18) . .
O10 Co1 Ho2 138.60(17) . .
O8 Co1 Ho2 137.5(3) 4_565 .
O8 Co1 Ho2 84.9(3) . .
Ho2 Co1 Ho2 68.09(4) 4_565 .
O12 Co1 Ho3 89.3(2) . .
O12 Co1 Ho3 136.2(2) 4_565 .
O13 Co1 Ho3 137.67(18) . .
O10 Co1 Ho3 41.31(16) . .
O8 Co1 Ho3 96.2(3) 4_565 .
O8 Co1 Ho3 42.9(2) . .
Ho2 Co1 Ho3 178.77(6) 4_565 .
Ho2 Co1 Ho3 111.197(18) . .
O12 Co1 Ho3 136.2(2) . 4_565
O12 Co1 Ho3 89.3(2) 4_565 4_565
O13 Co1 Ho3 137.67(18) . 4_565
O10 Co1 Ho3 41.31(16) . 4_565
O8 Co1 Ho3 42.9(2) 4_565 4_565
O8 Co1 Ho3 96.2(3) . 4_565
Ho2 Co1 Ho3 111.196(18) 4_565 4_565
Ho2 Co1 Ho3 178.77(6) . 4_565
Ho3 Co1 Ho3 69.50(5) . 4_565
O18' Co2 O33 131.2(7) . .
O18' Co2 O1W 109.7(9) . .
O33 Co2 O1W 94.4(5) . .
O18' Co2 O19 76.0(10) . .
O33 Co2 O19 135.2(8) . .
O1W Co2 O19 109.6(9) . .
O18' Co2 O19' 103.9(10) . .
O33 Co2 O19' 116.3(8) . .
O1W Co2 O19' 94.3(9) . .
O19 Co2 O19' 28.6(9) . .
O18' Co2 O18 27.3(8) . .
O33 Co2 O18 121.7(6) . .
O1W Co2 O18 86.9(9) . .
O19 Co2 O18 97.5(9) . .
O19' Co2 O18 121.7(9) . .
O18' Co2 O28 71.0(8) . .
O33 Co2 O28 72.1(5) . .
O1W Co2 O28 159.0(6) . .
O19 Co2 O28 91.0(9) . .
O19' Co2 O28 106.0(9) . .
O18 Co2 O28 86.9(8) . .
O18' Co2 C13' 29.3(8) . .
O33 Co2 C13' 103.6(7) . .
O1W Co2 C13' 108.2(9) . .
O19 Co2 C13' 103.8(10) . .
O19' Co2 C13' 132.3(10) . .
O18 Co2 C13' 26.4(8) . .
O28 Co2 C13' 61.6(8) . .
O18' Co2 C18 99.3(10) . .
O33 Co2 C18 108.8(8) . .
O1W Co2 C18 113.9(9) . .
O19 Co2 C18 27.0(9) . .
O19' Co2 C18 20.1(10) . .
O18 Co2 C18 123.6(10) . .
O28 Co2 C18 86.0(8) . .
C13' Co2 C18 123.4(10) . .
O18' Co2 Ho4 124.5(7) . .
O33 Co2 Ho4 41.3(2) . .
O1W Co2 Ho4 124.4(4) . .
O19 Co2 Ho4 95.0(7) . .
O19' Co2 Ho4 84.4(7) . .
O18 Co2 Ho4 139.4(7) . .
O28 Co2 Ho4 54.4(5) . .
C13' Co2 Ho4 113.0(7) . .
C18 Co2 Ho4 70.6(7) . .
O18' Co2 Ho4' 93.0(6) . .
O33 Co2 Ho4' 38.8(2) . .
O1W Co2 Ho4' 118.9(4) . .
O19 Co2 Ho4' 131.0(8) . .
O19' Co2 Ho4' 135.1(7) . .
O18 Co2 Ho4' 91.5(6) . .
O28 Co2 Ho4' 41.3(4) . .
C13' Co2 Ho4' 67.8(6) . .
C18 Co2 Ho4' 117.1(7) . .
Ho4 Co2 Ho4' 52.47(5) . .
O12 Co3 O12 80.2(4) . 4_565
O12 Co3 O11 82.6(3) . .
O12 Co3 O11 82.6(3) 4_565 .
O12 Co3 O4 92.3(3) . .
O12 Co3 O4 172.4(3) 4_565 .
O11 Co3 O4 95.7(3) . .
O12 Co3 O4 172.4(3) . 4_565
O12 Co3 O4 92.3(3) 4_565 4_565
O11 Co3 O4 95.7(3) . 4_565
O4 Co3 O4 95.2(4) . 4_565
O12 Co3 O14 100.5(3) . .
O12 Co3 O14 100.5(3) 4_565 .
O11 Co3 O14 175.9(4) . .
O4 Co3 O14 81.6(3) . .
O4 Co3 O14 81.6(3) 4_565 .
O12 Co3 Ho2 89.2(2) . 4_565
O12 Co3 Ho2 42.90(19) 4_565 4_565
O11 Co3 Ho2 41.95(16) . 4_565
O4 Co3 Ho2 137.0(2) . 4_565
O4 Co3 Ho2 84.7(2) 4_565 4_565
O14 Co3 Ho2 140.18(13) . 4_565
O12 Co3 Ho2 42.90(19) . .
O12 Co3 Ho2 89.2(2) 4_565 .
O11 Co3 Ho2 41.95(16) . .
O4 Co3 Ho2 84.7(2) . .
O4 Co3 Ho2 137.0(2) 4_565 .
O14 Co3 Ho2 140.18(13) . .
Ho2 Co3 Ho2 67.82(4) 4_565 .
O12 Co3 Ho1 137.9(2) . 4_565
O12 Co3 Ho1 90.2(2) 4_565 4_565
O11 Co3 Ho1 136.93(16) . 4_565
O4 Co3 Ho1 96.0(2) . 4_565
O4 Co3 Ho1 42.00(19) 4_565 4_565
O14 Co3 Ho1 40.97(13) . 4_565
Ho2 Co3 Ho1 111.054(14) 4_565 4_565
Ho2 Co3 Ho1 178.80(4) . 4_565
O12 Co3 Ho1 90.2(2) . .
O12 Co3 Ho1 137.9(2) 4_565 .
O11 Co3 Ho1 136.93(16) . .
O4 Co3 Ho1 42.00(19) . .
O4 Co3 Ho1 96.0(2) 4_565 .
O14 Co3 Ho1 40.97(12) . .
Ho2 Co3 Ho1 178.80(4) 4_565 .
Ho2 Co3 Ho1 111.054(14) . .
Ho1 Co3 Ho1 70.07(4) 4_565 .
O17 Co4 O6 92.1(6) . .
O17 Co4 O16 92.2(7) . .
O6 Co4 O16 91.6(4) . .
O17 Co4 O2 164.4(7) . .
O6 Co4 O2 103.4(5) . .
O16 Co4 O2 88.1(5) . .
O17 Co4 O28 87.2(7) . .
O6 Co4 O28 160.1(6) . .
O16 Co4 O28 108.3(6) . .
O2 Co4 O28 78.0(6) . .
O17 Co4 O33 102.0(7) . .
O6 Co4 O33 92.0(4) . .
O16 Co4 O33 165.2(4) . .
O2 Co4 O33 77.0(5) . .
O28 Co4 O33 68.8(5) . .
O17 Co4 Ho4 128.1(6) . .
O6 Co4 Ho4 115.8(3) . .
O16 Co4 Ho4 126.9(3) . .
O2 Co4 Ho4 43.4(4) . .
O28 Co4 Ho4 51.8(5) . .
O33 Co4 Ho4 39.5(2) . .
O33 Ho4 O20 81.5(7) . .
O33 Ho4 O21 163.5(4) . .
O20 Ho4 O21 89.2(7) . .
O33 Ho4 O2 76.1(4) . .
O20 Ho4 O2 146.1(7) . .
O21 Ho4 O2 117.8(5) . .
O33 Ho4 O9 86.2(3) . .
O20 Ho4 O9 86.3(7) . .
O21 Ho4 O9 79.6(3) . .
O2 Ho4 O9 116.7(4) . .
O33 Ho4 O27 115.4(5) . .
O20 Ho4 O27 85.1(8) . .
O21 Ho4 O27 77.1(5) . .
O2 Ho4 O27 82.0(6) . .
O9 Ho4 O27 155.2(5) . .
O33 Ho4 O1 99.8(4) . .
O20 Ho4 O1 150.5(7) . .
O21 Ho4 O1 81.7(4) . .
O2 Ho4 O1 59.9(5) . .
O9 Ho4 O1 64.5(4) . .
O27 Ho4 O1 119.5(6) . .
O33 Ho4 O28 63.8(5) . .
O20 Ho4 O28 79.7(7) . .
O21 Ho4 O28 128.0(5) . .
O2 Ho4 O28 67.7(5) . .
O9 Ho4 O28 148.3(5) . .
O27 Ho4 O28 51.7(6) . .
O1 Ho4 O28 127.6(5) . .
O33 Ho4 C50 91.0(7) . .
O20 Ho4 C50 83.5(9) . .
O21 Ho4 C50 101.5(7) . .
O2 Ho4 C50 71.9(7) . .
O9 Ho4 C50 169.8(7) . .
O27 Ho4 C50 24.5(8) . .
O1 Ho4 C50 125.7(7) . .
O28 Ho4 C50 27.3(8) . .
O33 Ho4 P2 89.0(2) . .
O20 Ho4 P2 169.7(7) . .
O21 Ho4 P2 99.1(3) . .
O2 Ho4 P2 32.0(4) . .
O9 Ho4 P2 89.0(2) . .
O27 Ho4 P2 102.8(5) . .
O1 Ho4 P2 27.9(4) . .
O28 Ho4 P2 99.7(4) . .
C50 Ho4 P2 100.8(6) . .
O33 Ho4 Co2 37.3(2) . .
O20 Ho4 Co2 50.9(6) . .
O21 Ho4 Co2 139.0(3) . .
O2 Ho4 Co2 97.6(4) . .
O9 Ho4 Co2 103.4(3) . .
O27 Ho4 Co2 89.0(5) . .
O1 Ho4 Co2 137.1(4) . .
O28 Ho4 Co2 46.3(4) . .
C50 Ho4 Co2 69.0(7) . .
P2 Ho4 Co2 121.68(9) . .
O33 Ho4 Co4 42.3(2) . .
O20 Ho4 Co4 108.3(6) . .
O21 Ho4 Co4 154.1(3) . .
O2 Ho4 Co4 39.7(4) . .
O9 Ho4 Co4 119.4(2) . .
O27 Ho4 Co4 85.4(4) . .
O1 Ho4 Co4 90.9(4) . .
O28 Ho4 Co4 42.3(4) . .
C50 Ho4 Co4 63.1(6) . .
P2 Ho4 Co4 66.20(11) . .
Co2 Ho4 Co4 58.04(10) . .
P2 O1 Ho3 145.8(11) . .
P2 O1 Ho4 100.2(8) . .
Ho3 O1 Ho4 112.8(6) . .
P2 O2 Co4 134.3(8) . .
P2 O2 Ho4 100.0(7) . .
Co4 O2 Ho4 96.9(6) . .
P2 O3 Ho1 142.7(10) . .
C13 O17 Co4 137.9(18) . .
C13 O18 Co2 120.1(17) . .
O17 C13 O18 124(2) . .
O17 C13 C14 117(2) . .
O18 C13 C14 119(2) . .
C17 C14 C15 109.4(11) . .
C17 C14 C16 109.2(12) . .
C15 C14 C16 108.9(10) . .
C17 C14 C13 109.9(10) . .
C15 C14 C13 109.9(11) . .
C16 C14 C13 109.6(10) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C50 O27 Ho4 100(3) . .
C50 O28 Co4 130.7(17) . .
C50 O28 Co2 137.2(19) . .
Co4 O28 Co2 87.1(6) . .
C50 O28 Ho4 84(2) . .
Co4 O28 Ho4 85.9(6) . .
Co2 O28 Ho4 79.3(6) . .
O27 C50 O28 124(5) . .
O27 C50 C51 119(3) . .
O28 C50 C51 117(2) . .
O27 C50 Ho4 56(2) . .
O28 C50 Ho4 69(2) . .
C51 C50 Ho4 170.8(15) . .
C53 C51 C52 109.4(15) . .
C53 C51 C54 109.1(16) . .
C52 C51 C54 109.4(16) . .
C53 C51 C50 109.8(16) . .
C52 C51 C50 109.7(15) . .
C54 C51 C50 109.6(15) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C18 O19 Co2 100(2) . .
C18 O20 Ho4 140(2) . .
O19 C18 O20 128(3) . .
O19 C18 C19 117(2) . .
O20 C18 C19 115(2) . .
O19 C18 Co2 52.6(16) . .
O20 C18 Co2 75.1(16) . .
C19 C18 Co2 169.6(16) . .
C21 C19 C22 107.5(15) . .
C21 C19 C20 107.4(14) . .
C22 C19 C20 107.2(15) . .
C21 C19 C18 111.7(14) . .
C22 C19 C18 111.5(14) . .
C20 C19 C18 111.4(14) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O33 Ho4' O16 161.4(3) . .
O33 Ho4' O6 88.5(3) . .
O16 Ho4' O6 82.8(3) . .
O33 Ho4' O17' 76.7(6) . .
O16 Ho4' O17' 86.1(6) . .
O6 Ho4' O17' 84.6(6) . .
O33 Ho4' O29' 112.7(5) . .
O16 Ho4' O29' 71.9(5) . .
O6 Ho4' O29' 152.8(5) . .
O17' Ho4' O29' 84.1(7) . .
O33 Ho4' O2' 78.3(4) . .
O16 Ho4' O2' 120.2(4) . .
O6 Ho4' O2' 120.1(4) . .
O17' Ho4' O2' 144.1(6) . .
O29' Ho4' O2' 82.2(6) . .
O33 Ho4' O3' 105.0(4) . .
O16 Ho4' O3' 87.1(4) . .
O6 Ho4' O3' 68.4(4) . .
O17' Ho4' O3' 152.8(6) . .
O29' Ho4' O3' 118.5(6) . .
O2' Ho4' O3' 59.8(5) . .
O33 Ho4' O27' 62.0(5) . .
O16 Ho4' O27' 121.6(5) . .
O6 Ho4' O27' 148.4(5) . .
O17' Ho4' O27' 78.1(6) . .
O29' Ho4' O27' 51.0(6) . .
O2' Ho4' O27' 67.5(6) . .
O3' Ho4' O27' 127.3(5) . .
O33 Ho4' C50' 88.1(7) . .
O16 Ho4' C50' 96.0(7) . .
O6 Ho4' C50' 164.8(6) . .
O17' Ho4' C50' 80.2(8) . .
O29' Ho4' C50' 24.7(8) . .
O2' Ho4' C50' 73.5(7) . .
O3' Ho4' C50' 126.8(7) . .
O27' Ho4' C50' 26.3(8) . .
O33 Ho4' P2 92.6(2) . .
O16 Ho4' P2 104.5(3) . .
O6 Ho4' P2 95.6(2) . .
O17' Ho4' P2 169.4(6) . .
O29' Ho4' P2 100.0(5) . .
O2' Ho4' P2 29.3(4) . .
O3' Ho4' P2 30.6(3) . .
O27' Ho4' P2 96.7(4) . .
C50' Ho4' P2 99.3(6) . .
O33 Ho4' Co2 34.5(2) . .
O16 Ho4' Co2 132.1(3) . .
O6 Ho4' Co2 102.0(2) . .
O17' Ho4' Co2 47.9(5) . .
O29' Ho4' Co2 88.3(5) . .
O2' Ho4' Co2 98.6(4) . .
O3' Ho4' Co2 139.5(4) . .
O27' Ho4' Co2 47.3(4) . .
C50' Ho4' Co2 67.6(7) . .
P2 Ho4' Co2 122.04(9) . .
O33 Ho4' Co4' 42.3(2) . .
O16 Ho4' Co4' 153.8(3) . .
O6 Ho4' Co4' 120.8(2) . .
O17' Ho4' Co4' 106.2(5) . .
O29' Ho4' Co4' 86.1(5) . .
O2' Ho4' Co4' 40.0(4) . .
O3' Ho4' Co4' 91.2(4) . .
O27' Ho4' Co4' 43.0(4) . .
C50' Ho4' Co4' 64.4(7) . .
P2 Ho4' Co4' 64.61(14) . .
Co2 Ho4' Co4' 58.87(14) . .
O9 Co4' O20' 89.6(8) . .
O9 Co4' O21 95.3(5) . .
O20' Co4' O21 86.7(8) . .
O9 Co4' O2' 106.3(6) . .
O20' Co4' O2' 164.1(9) . .
O21 Co4' O2' 90.7(5) . .
O9 Co4' O33 95.3(5) . .
O20' Co4' O33 99.9(8) . .
O21 Co4' O33 167.5(5) . .
O2' Co4' O33 80.1(5) . .
O9 Co4' O27' 161.7(7) . .
O20' Co4' O27' 87.7(9) . .
O21 Co4' O27' 102.6(6) . .
O2' Co4' O27' 77.6(6) . .
O33 Co4' O27' 67.4(5) . .
O9 Co4' Ho4' 117.9(4) . .
O20' Co4' Ho4' 128.9(7) . .
O21 Co4' Ho4' 127.9(4) . .
O2' Co4' Ho4' 44.0(4) . .
O33 Co4' Ho4' 40.2(2) . .
O27' Co4' Ho4' 52.5(4) . .
P2 O1' Ho3 135.5(10) . .
P2 O2' Co4' 137.3(10) . .
P2 O2' Ho4' 98.2(7) . .
Co4' O2' Ho4' 96.0(6) . .
P2 O3' Ho1 161.1(11) . .
P2 O3' Ho4' 90.4(7) . .
Ho1 O3' Ho4' 107.2(6) . .
C13' O17' Ho4' 145(2) . .
C13' O18' Co2 103.4(18) . .
O17' C13' O18' 122(3) . .
O17' C13' C14' 121(2) . .
O18' C13' C14' 116(2) . .
O17' C13' Co2 75.7(17) . .
O18' C13' Co2 47.4(14) . .
C14' C13' Co2 163.2(15) . .
C15' C14' C16' 109.8(14) . .
C15' C14' C17' 109.7(14) . .
C16' C14' C17' 109.8(14) . .
C15' C14' C13' 109.2(14) . .
C16' C14' C13' 109.2(14) . .
C17' C14' C13' 109.1(14) . .
C14' C15' H15D 109.5 . .
C14' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C14' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C14' C16' H16D 109.5 . .
C14' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C14' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C14' C17' H17D 109.5 . .
C14' C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C14' C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C50' O27' Co4' 137.2(18) . .
C50' O27' Ho4' 87(2) . .
Co4' O27' Ho4' 84.5(6) . .
C50' O29' Ho4' 104(3) . .
O29' C50' O27' 118(4) . .
O29' C50' C51' 122(3) . .
O27' C50' C51' 119(2) . .
O29' C50' Ho4' 51(2) . .
O27' C50' Ho4' 67(2) . .
C51' C50' Ho4' 166.3(15) . .
C50' C51' C54' 108.8(14) . .
C50' C51' C53' 109.0(14) . .
C54' C51' C53' 110.3(14) . .
C50' C51' C52' 108.9(14) . .
C54' C51' C52' 110.1(14) . .
C53' C51' C52' 109.7(14) . .
C51' C52' H52D 109.5 . .
C51' C52' H52E 109.5 . .
H52D C52' H52E 109.5 . .
C51' C52' H52F 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
C51' C53' H53D 109.5 . .
C51' C53' H53E 109.5 . .
H53D C53' H53E 109.5 . .
C51' C53' H53F 109.5 . .
H53D C53' H53F 109.5 . .
H53E C53' H53F 109.5 . .
C51' C54' H54D 109.5 . .
C51' C54' H54E 109.5 . .
H54D C54' H54E 109.5 . .
C51' C54' H54F 109.5 . .
H54D C54' H54F 109.5 . .
H54E C54' H54F 109.5 . .
C18' O19' Co2 125.1(18) . .
C18' O20' Co4' 140(2) . .
O20' C18' O19' 123(3) . .
O20' C18' C19' 122(2) . .
O19' C18' C19' 114.8(19) . .
C21' C19' C22' 111.4(12) . .
C21' C19' C20' 111.2(12) . .
C22' C19' C20' 111.4(12) . .
C21' C19' C18' 107.7(12) . .
C22' C19' C18' 107.6(12) . .
C20' C19' C18' 107.5(12) . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19' C21' H21D 109.5 . .
C19' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C19' C22' H22D 109.5 . .
C19' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C19' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
O5 P1 O4 114.4(4) . .
O5 P1 O6 113.2(4) . .
O4 P1 O6 102.3(4) . .
O5 P1 C5 107.8(5) . .
O4 P1 C5 108.5(5) . .
O6 P1 C5 110.6(5) . .
O5 P1 Ho1 134.3(3) . .
O4 P1 Ho1 49.6(3) . .
O6 P1 Ho1 52.9(3) . .
C5 P1 Ho1 117.9(5) . .
O2' P2 O1 65.9(9) . .
O2' P2 O3 135.9(9) . .
O1 P2 O3 115.4(9) . .
O2' P2 O3' 111.5(9) . .
O1 P2 O3' 135.1(9) . .
O3 P2 O3' 33.9(7) . .
O2' P2 O1' 111.7(9) . .
O1 P2 O1' 47.0(8) . .
O3 P2 O1' 75.8(9) . .
O3' P2 O1' 107.7(9) . .
O2' P2 O2 36.5(6) . .
O1 P2 O2 99.8(9) . .
O3 P2 O2 109.6(8) . .
O3' P2 O2 78.1(8) . .
O1' P2 O2 139.2(8) . .
O2' P2 C1 109.4(7) . .
O1 P2 C1 112.8(7) . .
O3 P2 C1 109.6(7) . .
O3' P2 C1 110.0(7) . .
O1' P2 C1 106.4(7) . .
O2 P2 C1 109.2(7) . .
O2' P2 Ho4' 52.5(6) . .
O1 P2 Ho4' 105.3(7) . .
O3 P2 Ho4' 88.4(6) . .
O3' P2 Ho4' 59.1(6) . .
O1' P2 Ho4' 130.0(6) . .
O2 P2 Ho4' 21.9(5) . .
C1 P2 Ho4' 123.6(4) . .
O2' P2 Ho4 17.7(6) . .
O1 P2 Ho4 51.9(7) . .
O3 P2 Ho4 127.1(6) . .
O3' P2 Ho4 112.4(6) . .
O1' P2 Ho4 95.5(6) . .
O2 P2 Ho4 48.0(5) . .
C1 P2 Ho4 122.7(4) . .
Ho4' P2 Ho4 57.58(8) . .
O7 P3 O9 113.8(6) . .
O7 P3 O8 114.0(5) . .
O9 P3 O8 103.7(6) . .
O7 P3 C9 108.9(8) . .
O9 P3 C9 109.1(7) . .
O8 P3 C9 107.1(8) . .
O7 P3 Ho3 135.1(4) . .
O9 P3 Ho3 53.9(4) . .
O8 P3 Ho3 50.1(4) . .
C9 P3 Ho3 115.9(7) . .
P1 O4 Co3 127.9(4) . .
P1 O4 Ho1 100.6(4) . .
Co3 O4 Ho1 101.9(3) . .
P1 O5 Ho2 138.5(5) . .
P1 O6 Co4 140.2(5) . .
P1 O6 Ho4' 143.1(5) . .
Co4 O6 Ho4' 16.03(13) . .
P1 O6 Ho1 96.9(4) . .
Co4 O6 Ho1 119.0(3) . .
Ho4' O6 Ho1 106.6(3) . .
P3 O7 Ho2 139.4(6) . .
P3 O8 Co1 127.0(5) . .
P3 O8 Ho3 100.2(5) . .
Co1 O8 Ho3 100.2(4) . .
P3 O9 Co4' 143.7(7) . .
P3 O9 Ho4 143.9(6) . .
Co4' O9 Ho4 8.4(2) . .
P3 O9 Ho3 96.3(5) . .
Co4' O9 Ho3 116.0(5) . .
Ho4 O9 Ho3 110.8(3) . .
Co1 O10 Ho3 102.3(3) . 4_565
Co1 O10 Ho3 102.3(3) . .
Ho3 O10 Ho3 115.1(5) 4_565 .
Co1 O10 H10D 112.1 . .
Ho3 O10 H10D 112.1 4_565 .
Ho3 O10 H10D 112.1 . .
Co3 O11 Ho2 101.5(3) . .
Co3 O11 Ho2 101.5(3) . 4_565
Ho2 O11 Ho2 109.7(4) . 4_565
Co3 O11 H11D 114.2 . .
Ho2 O11 H11D 114.2 . .
Ho2 O11 H11D 114.2 4_565 .
Co1 O12 Co3 99.8(3) . .
Co1 O12 Ho2 100.0(3) . .
Co3 O12 Ho2 100.5(3) . .
Co1 O12 H12D 117.7 . .
Co3 O12 H12D 117.7 . .
Ho2 O12 H12D 117.7 . .
Co1 O13 Ho2 100.7(3) . 4_565
Co1 O13 Ho2 100.7(3) . .
Ho2 O13 Ho2 109.1(5) 4_565 .
Co1 O13 H13A 114.9 . .
Ho2 O13 H13A 114.9 4_565 .
Ho2 O13 H13A 114.9 . .
Co3 O14 Ho1 102.6(3) . 4_565
Co3 O14 Ho1 102.6(3) . .
Ho1 O14 Ho1 117.4(4) 4_565 .
Co3 O14 H14A 111.2 . .
Ho1 O14 H14A 111.2 4_565 .
Ho1 O14 H14A 111.2 . .
C28 O15 Ho1 150.3(15) . .
C28 O15' Ho1 124.6(15) . .
C28 O16 Co4 134.9(9) . .
C28 O16 Ho4' 131.5(9) . .
Co4 O16 Ho4' 16.99(13) . .
C23 O21 Co4' 131.0(12) . .
C23 O21 Ho4 139.7(11) . .
Co4' O21 Ho4 14.60(16) . .
C23 O22 Ho3 148.8(12) . .
C45 O23 Ho3 138.0(16) . .
C41 O24 Ho3 142.2(13) . .
C33 O25 Ho1 139.2(9) . .
C37 O26 Ho1 140.3(10) . .
C69 O30 Ho2 90.0(16) . .
C69 O31 Ho2 89.7(18) . .
C69 O31 H2WC 103.9 . .
Ho2 O31 H2WC 97.7 . .
C69 O31 H2WD 19.8 . .
Ho2 O31 H2WD 106.7 . .
H2WC O31 H2WD 110.5 . .
O30 C69 O31 124(3) . .
O30 C69 C70 120(2) . .
O31 C69 C70 115(2) . .
O30 C69 Ho2 62.8(14) . .
O31 C69 Ho2 61.7(15) . .
C70 C69 Ho2 174.3(14) . .
O30 C69 H2WD 137.8 . .
O31 C69 H2WD 20.5 . .
C70 C69 H2WD 96.1 . .
Ho2 C69 H2WD 79.8 . .
C71 C70 C73 108.5(16) . .
C71 C70 C72 108.5(16) . .
C73 C70 C72 108.3(16) . .
C71 C70 C69 110.6(15) . .
C73 C70 C69 110.6(15) . .
C72 C70 C69 110.3(15) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
Ho2 O2W H2WB 105.8 . .
Ho2 O2W H2WA 119.8 . .
H2WB O2W H2WA 107.3 . .
C69' O30' Ho2 94.4(14) . .
C69' O31' Ho2 103.0(17) . .
C69' O31' H2WB 55.4 . .
Ho2 O31' H2WB 119.5 . .
C69' O31' H2WA 117.8 . .
Ho2 O31' H2WA 137.9 . .
H2WB O31' H2WA 79.3 . .
O30' C69' O31' 110(2) . .
O30' C69' C70' 123.8(13) . .
O31' C69' C70' 124.3(14) . .
O30' C69' Ho2 59.3(12) . .
O31' C69' Ho2 51.3(14) . .
C70' C69' Ho2 174.0(13) . .
O30' C69' H2WB 132.1 . .
O31' C69' H2WB 54.9 . .
C70' C69' H2WB 94.1 . .
Ho2 C69' H2WB 86.1 . .
C69' C70' C72' 111.7(10) . .
C69' C70' C73' 111.2(9) . .
C72' C70' C73' 107.7(9) . .
C69' C70' C71' 111.2(9) . .
C72' C70' C71' 107.5(10) . .
C73' C70' C71' 107.3(11) . .
C70' C71' H71D 109.5 . .
C70' C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C70' C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C70' C72' H72D 109.5 . .
C70' C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C70' C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C70' C73' H73D 109.5 . .
C70' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C70' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
Ho2 O2W' H2WC 121.5 . .
Ho2 O2W' H2WD 118.5 . .
H2WC O2W' H2WD 120.0 . .
Co2 O33 Ho4 101.4(4) . .
Co2 O33 Ho4' 106.7(4) . .
Ho4 O33 Ho4' 83.6(3) . .
Co2 O33 Co4' 101.1(4) . .
Ho4 O33 Co4' 14.38(15) . .
Ho4' O33 Co4' 97.4(3) . .
Co2 O33 Co4 96.5(4) . .
Ho4 O33 Co4 98.2(3) . .
Ho4' O33 Co4 16.40(11) . .
Co4' O33 Co4 112.4(4) . .
Co2 O33 H3D 118.8 . .
Ho4 O33 H3D 118.8 . .
Ho4' O33 H3D 121.0 . .
Co4' O33 H3D 107.7 . .
Co4 O33 H3D 118.8 . .
Co2 O1W H1WA 120.0 . .
Co2 O1W H1WB 119.9 . .
H1WA O1W H1WB 120.0 . .
C3 C1 C4 110.6(11) . .
C3 C1 C2 110.4(11) . .
C4 C1 C2 110.2(11) . .
C3 C1 P2 109.1(9) . .
C4 C1 P2 108.0(8) . .
C2 C1 P2 108.4(9) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C7 C5 C6 109.9(12) . .
C7 C5 C8 109.7(12) . .
C6 C5 C8 110.5(12) . .
C7 C5 P1 109.4(9) . .
C6 C5 P1 108.0(8) . .
C8 C5 P1 109.3(9) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C12 109.6(16) . .
C10 C9 C11 110.0(17) . .
C12 C9 C11 110.0(17) . .
C10 C9 P3 111.2(13) . .
C12 C9 P3 107.8(13) . .
C11 C9 P3 108.2(12) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O21 C23 O22 117.7(16) . .
O21 C23 C24 121.4(19) . .
O22 C23 C24 119.3(19) . .
C26 C24 C23 103.0(18) . .
C26 C24 C27 113(2) . .
C23 C24 C27 110.9(17) . .
C26 C24 C25 110(2) . .
C23 C24 C25 109.3(19) . .
C27 C24 C25 110.1(19) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O15 C28 O16 113.0(15) . .
O15 C28 O15' 37.9(10) . .
O16 C28 O15' 132.8(15) . .
O15 C28 C29 128.6(16) . .
O16 C28 C29 116.6(13) . .
O15' C28 C29 106.7(15) . .
C30 C29 C32 119.5(15) . .
C30 C29 C28 115.6(15) . .
C32 C29 C28 116.8(15) . .
C30 C29 C31 97.3(17) . .
C32 C29 C31 99.7(16) . .
C28 C29 C31 101.7(13) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O25 C33 O25 124.6(15) . 4_565
O25 C33 C34 117.6(8) . .
O25 C33 C34 117.6(8) 4_565 .
C35 C34 C36 112.0(14) . 4_565
C35 C34 C36 112.0(14) . .
C36 C34 C36 100(2) 4_565 .
C35 C34 C33 109.5(15) . .
C36 C34 C33 111.4(12) 4_565 .
C36 C34 C33 111.4(12) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O26 C37 O26 124.8(17) 4_565 .
O26 C37 C38 117.6(8) 4_565 .
O26 C37 C38 117.6(8) . .
C37 C38 C40 105.8(14) . .
C37 C38 C39 112.2(10) . .
C40 C38 C39 109.2(10) . .
C37 C38 C39 112.2(10) . 4_565
C40 C38 C39 109.2(10) . 4_565
C39 C38 C39 108.3(15) . 4_565
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O24 C41 O24 122(2) . 4_565
O24 C41 C42 118.7(11) . .
O24 C41 C42 118.7(11) 4_565 .
C41 C42 C43 113(3) . .
C41 C42 C44 114.5(18) . .
C43 C42 C44 110.4(17) . .
C41 C42 C44 114.5(18) . 4_565
C43 C42 C44 110.4(17) . 4_565
C44 C42 C44 93(2) . 4_565
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O23 C45 O23 127(2) . 4_565
O23 C45 C46 116.7(12) . .
O23 C45 C46 116.7(12) 4_565 .
C47 C46 C47 115(2) . 4_565
C47 C46 C48 108.0(15) . .
C47 C46 C48 108.0(15) 4_565 .
C47 C46 C45 111.0(13) . .
C47 C46 C45 111.0(13) 4_565 .
C48 C46 C45 104(2) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N1S C1S C2S 151(10) . .
C1S C2S H2SA 134.9 . .
C1S C2S H2SC 95.7 . .
H2SA C2S H2SC 109.5 . .
C3S N2S C3S 73(10) 4_565 .
C3S C3S N2S 53(5) 4_565 .
C3S C3S C4S 62(4) 4_565 .
N2S C3S C4S 115(9) . .
C3S C4S C3S 57(8) 4_565 .
C3S C4S H4SA 158.2 4_565 .
C3S C4S H4SA 113.4 . .
C3S C4S H4SB 64.9 4_565 .
C3S C4S H4SB 114.6 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 91.9 4_565 .
C3S C4S H4SC 99.9 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
H3WA O3W H3WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O15 2.180(17) .
Ho1 O3' 2.198(14) .
Ho1 O26 2.241(8) .
Ho1 O25 2.279(8) .
Ho1 O15' 2.308(19) .
Ho1 O14 2.328(5) .
Ho1 O3 2.339(14) .
Ho1 O4 2.370(7) .
Ho1 O6 2.456(7) .
Ho1 P1 3.056(3) .
Ho1 Co3 3.4655(17) .
Ho1 Ho4' 3.7954(17) .
Ho2 O31' 2.25(2) .
Ho2 O7 2.265(9) .
Ho2 O5 2.267(8) .
Ho2 O2W' 2.31(3) .
Ho2 O11 2.339(6) .
Ho2 O13 2.347(7) .
Ho2 O12 2.373(7) .
Ho2 O30' 2.427(19) .
Ho2 O31 2.51(3) .
Ho2 O30 2.534(18) .
Ho2 O2W 2.604(19) .
Ho2 C69' 2.81(2) .
Ho3 O22 2.180(13) .
Ho3 O24 2.212(11) .
Ho3 O23 2.294(11) .
Ho3 O1' 2.323(16) .
Ho3 O10 2.326(6) .
Ho3 O1 2.328(16) .
Ho3 O8 2.382(9) .
Ho3 O9 2.484(11) .
Ho3 P3 3.057(5) .
Ho3 Co1 3.4426(19) .
Ho3 Ho3 3.9244(18) 4_565
Co1 O12 2.080(7) .
Co1 O12 2.080(7) 4_565
Co1 O13 2.083(11) .
Co1 O10 2.092(11) .
Co1 O8 2.100(9) 4_565
Co1 O8 2.100(9) .
Co1 Ho2 3.4155(18) 4_565
Co1 Ho3 3.4426(18) 4_565
Co2 O18' 1.88(2) .
Co2 O33 1.981(9) .
Co2 O1W 1.973(13) .
Co2 O19 2.01(2) .
Co2 O19' 2.05(2) .
Co2 O18 2.13(2) .
Co2 O28 2.358(19) .
Co2 C13' 2.49(3) .
Co2 C18 2.49(3) .
Co2 Ho4 3.204(3) .
Co2 Ho4' 3.348(3) .
Co3 O12 2.078(7) .
Co3 O12 2.078(7) 4_565
Co3 O11 2.081(10) .
Co3 O4 2.087(7) .
Co3 O4 2.087(7) 4_565
Co3 O14 2.110(9) .
Co3 Ho2 3.4276(17) 4_565
Co3 Ho1 3.4655(17) 4_565
Co4 O17 2.041(19) .
Co4 O6 2.045(9) .
Co4 O16 2.090(10) .
Co4 O2 2.160(16) .
Co4 O28 2.267(17) .
Co4 O33 2.284(10) .
Co4 Ho4 3.360(5) .
Ho4 O33 2.158(8) .
Ho4 O20 2.24(2) .
Ho4 O21 2.240(9) .
Ho4 O2 2.327(14) .
Ho4 O9 2.369(9) .
Ho4 O27 2.367(18) .
Ho4 O1 2.467(17) .
Ho4 O28 2.649(19) .
Ho4 C50 2.82(5) .
Ho4 P2 3.086(4) .
O1 P2 1.468(15) .
O2 P2 1.662(16) .
O3 P2 1.490(15) .
O17 C13 1.23(3) .
O18 C13 1.29(3) .
C13 C14 1.524(10) .
C14 C17 1.517(11) .
C14 C15 1.519(8) .
C14 C16 1.520(11) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
O27 C50 1.19(4) .
O28 C50 1.30(5) .
C50 C51 1.57(6) .
C51 C53 1.51(2) .
C51 C52 1.51(2) .
C51 C54 1.51(2) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O19 C18 1.15(4) .
O20 C18 1.31(4) .
C18 C19 1.520(10) .
C19 C21 1.503(13) .
C19 C22 1.505(13) .
C19 C20 1.510(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Ho4' O33 2.189(8) .
Ho4' O16 2.207(8) .
Ho4' O6 2.277(7) .
Ho4' O17' 2.279(19) .
Ho4' O29' 2.333(17) .
Ho4' O2' 2.347(15) .
Ho4' O3' 2.510(17) .
Ho4' O27' 2.679(17) .
Ho4' C50' 2.91(5) .
Ho4' P2 2.927(4) .
Ho4' Co4' 3.361(6) .
Co4' O9 1.892(12) .
Co4' O20' 2.04(2) .
Co4' O21 2.096(11) .
Co4' O2' 2.173(15) .
Co4' O33 2.282(11) .
Co4' O27' 2.30(2) .
O1' P2 1.595(17) .
O2' P2 1.446(15) .
O3' P2 1.489(14) .
O17' C13' 1.20(3) .
O18' C13' 1.25(3) .
C13' C14' 1.522(10) .
C14' C15' 1.49(2) .
C14' C16' 1.49(2) .
C14' C17' 1.50(2) .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
O27' C50' 1.29(5) .
O29' C50' 1.26(3) .
C50' C51' 1.48(6) .
C51' C54' 1.50(2) .
C51' C53' 1.50(2) .
C51' C52' 1.50(2) .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C53' H53D 0.9800 .
C53' H53E 0.9800 .
C53' H53F 0.9800 .
C54' H54D 0.9800 .
C54' H54E 0.9800 .
C54' H54F 0.9800 .
O19' C18' 1.30(4) .
O20' C18' 1.17(3) .
C18' C19' 1.525(10) .
C19' C21' 1.516(13) .
C19' C22' 1.518(13) .
C19' C20' 1.520(9) .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
P1 O5 1.507(8) .
P1 O4 1.542(8) .
P1 O6 1.549(8) .
P1 C5 1.820(11) .
P2 C1 1.812(11) .
P3 O7 1.499(10) .
P3 O9 1.531(9) .
P3 O8 1.540(11) .
P3 C9 1.819(14) .
O10 Ho3 2.326(6) 4_565
O10 H10D 1.0000 .
O11 Ho2 2.339(6) 4_565
O11 H11D 1.0000 .
O12 H12D 1.0000 .
O13 Ho2 2.347(7) 4_565
O13 H13A 1.0000 .
O14 Ho1 2.328(5) 4_565
O14 H14A 1.0000 .
O15 C28 1.22(2) .
O15' C28 1.38(3) .
O16 C28 1.227(16) .
O21 C23 1.24(2) .
O22 C23 1.27(2) .
O23 C45 1.231(15) .
O24 C41 1.240(14) .
O25 C33 1.255(10) .
O26 C37 1.252(11) .
O30 C69 1.30(3) .
O31 C69 1.36(4) .
O31 H2WC 1.0414 .
O31 H2WD 0.7384 .
C69 C70 1.49(4) .
C69 H2WD 0.7145 .
C70 C71 1.36(2) .
C70 C73 1.36(2) .
C70 C72 1.37(2) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O2W H2WB 0.8501 .
O2W H2WA 0.8500 .
O30' C69' 1.252(10) .
O31' C69' 1.253(10) .
O31' H2WB 1.0937 .
O31' H2WA 1.0510 .
C69' C70' 1.517(10) .
C69' H2WB 1.1003 .
C70' C72' 1.525(8) .
C70' C73' 1.528(11) .
C70' C71' 1.531(11) .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
O2W' H2WC 0.8500 .
O2W' H2WD 0.8500 .
O33 H3D 1.0000 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
C1 C3 1.506(18) .
C1 C4 1.542(17) .
C1 C2 1.540(16) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.516(18) .
C5 C6 1.532(18) .
C5 C8 1.529(18) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.48(2) .
C9 C12 1.54(3) .
C9 C11 1.56(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C23 C24 1.51(2) .
C24 C26 1.48(3) .
C24 C27 1.52(3) .
C24 C25 1.57(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.514(19) .
C29 C30 1.43(2) .
C29 C32 1.44(2) .
C29 C31 1.62(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O25 1.255(10) 4_565
C33 C34 1.55(2) .
C34 C35 1.41(3) .
C34 C36 1.45(2) 4_565
C34 C36 1.45(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O26 1.252(11) 4_565
C37 C38 1.48(2) .
C38 C40 1.52(3) .
C38 C39 1.547(16) .
C38 C39 1.547(16) 4_565
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O24 1.240(14) 4_565
C41 C42 1.37(3) .
C42 C43 1.44(4) .
C42 C44 1.48(3) .
C42 C44 1.48(3) 4_565
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O23 1.231(15) 4_565
C45 C46 1.58(3) .
C46 C47 1.461(19) .
C46 C47 1.461(19) 4_565
C46 C48 1.53(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N1S C1S 1.20(7) .
C1S C2S 1.50(7) .
C2S H2SA 0.9800 .
C2S H2SC 0.9801 .
N2S C3S 1.33(9) 4_565
N2S C3S 1.33(9) .
C3S C3S 1.6(2) 4_565
C3S C4S 1.67(8) .
C4S C3S 1.67(8) 4_565
C4S H4SA 0.9600 .
C4S H4SB 0.9600 .
C4S H4SC 0.9599 .
O3W H3WA 0.8500 .
O3W H3WB 0.8499 .
